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 18:32:57
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel pos2
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
0.592407941 0.328175423 0.433688277 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: pos2
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: 11.64269 6.04286 24.58657 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
0.59240794 0.32817542 0.43368828 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 = -9412.708481
siesta: Eions = 108323.122126
siesta: Ena = 8941.819190
siesta: Ekin = 89294.171617
siesta: Enl = -66749.115940
siesta: DEna = -0.002315
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -15382.808541
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -92301.733901
siesta: Etot = -92219.058115
siesta: FreeEng = -92219.058115
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92301.7339 -92219.0581 -92219.0581 1.8638 -4.2670
timer: Routine,Calls,Time,% = IterSCF 1 86.419 98.09
elaps: Routine,Calls,Wall,% = IterSCF 1 66.765 97.40
Dipole moment in unit cell = 0.0000 0.0000 32.8279 D
Electric field for dipole correction = -0.000000 -0.000000 -0.015822 Ry/Bohr/e
siesta: 2 -92835.6272 -92083.9920 -92084.0002 7.8531 2.1980
Dipole moment in unit cell = 0.0000 0.0000 2.9223 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001408 Ry/Bohr/e
siesta: 3 -92239.7448 -92225.6920 -92225.7230 1.4497 -3.8854
Dipole moment in unit cell = 0.0000 0.0000 5.9984 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002891 Ry/Bohr/e
siesta: 4 -92248.3178 -92209.0344 -92209.0630 1.1410 -3.0965
Dipole moment in unit cell = 0.0000 0.0000 4.9379 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002380 Ry/Bohr/e
siesta: 5 -92244.3065 -92210.2063 -92210.2710 1.1066 -3.3494
Dipole moment in unit cell = 0.0000 0.0000 0.0657 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000032 Ry/Bohr/e
siesta: 6 -92240.4363 -92209.8586 -92209.9276 0.8557 -3.2559
Dipole moment in unit cell = -0.0000 -0.0000 -7.7306 D
Electric field for dipole correction = 0.000000 0.000000 0.003726 Ry/Bohr/e
siesta: 7 -92240.2880 -92210.2417 -92210.2670 0.8234 -3.1694
Dipole moment in unit cell = -0.0000 -0.0000 -7.4538 D
Electric field for dipole correction = 0.000000 0.000000 0.003592 Ry/Bohr/e
siesta: 8 -92241.1257 -92208.6545 -92208.7782 0.7786 -3.1592
Dipole moment in unit cell = -0.0000 -0.0000 -7.9901 D
Electric field for dipole correction = 0.000000 0.000000 0.003851 Ry/Bohr/e
siesta: 9 -92239.7431 -92207.3060 -92207.4239 0.7165 -3.3804
Dipole moment in unit cell = -0.0000 -0.0000 -10.2199 D
Electric field for dipole correction = 0.000000 0.000000 0.004926 Ry/Bohr/e
siesta: 10 -92239.5486 -92202.1260 -92202.2229 1.0924 -3.9297
Dipole moment in unit cell = -0.0000 -0.0000 -12.8711 D
Electric field for dipole correction = 0.000000 0.000000 0.006203 Ry/Bohr/e
siesta: 11 -92244.5206 -92197.3417 -92197.3798 1.1666 -4.4405
Dipole moment in unit cell = -0.0000 -0.0000 -10.0120 D
Electric field for dipole correction = 0.000000 0.000000 0.004825 Ry/Bohr/e
siesta: 12 -92244.0077 -92192.9649 -92193.0018 1.1147 -4.1961
Dipole moment in unit cell = -0.0000 -0.0000 -4.2627 D
Electric field for dipole correction = 0.000000 0.000000 0.002054 Ry/Bohr/e
siesta: 13 -92237.4645 -92193.3897 -92193.3994 0.9300 -3.9829
Dipole moment in unit cell = -0.0000 -0.0000 -3.3330 D
Electric field for dipole correction = 0.000000 0.000000 0.001606 Ry/Bohr/e
siesta: 14 -92236.5571 -92194.1725 -92194.1832 0.8268 -4.0468
Dipole moment in unit cell = -0.0000 -0.0000 -3.0856 D
Electric field for dipole correction = 0.000000 0.000000 0.001487 Ry/Bohr/e
siesta: 15 -92236.4554 -92194.8011 -92194.8142 0.8080 -4.0847
Dipole moment in unit cell = -0.0000 -0.0000 -3.0140 D
Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e
siesta: 16 -92236.2794 -92197.7934 -92197.8070 0.7354 -4.1701
Dipole moment in unit cell = -0.0000 -0.0000 -3.3589 D
Electric field for dipole correction = 0.000000 0.000000 0.001619 Ry/Bohr/e
siesta: 17 -92234.1031 -92200.0985 -92200.1103 0.5781 -4.1893
Dipole moment in unit cell = -0.0000 -0.0000 -1.1504 D
Electric field for dipole correction = 0.000000 0.000000 0.000554 Ry/Bohr/e
siesta: 18 -92229.1365 -92202.7715 -92202.7803 0.4997 -3.7830
Dipole moment in unit cell = -0.0000 -0.0000 -0.2131 D
Electric field for dipole correction = 0.000000 0.000000 0.000103 Ry/Bohr/e
siesta: 19 -92228.5776 -92203.8295 -92203.8383 0.4800 -3.6942
Dipole moment in unit cell = -0.0000 -0.0000 -0.6545 D
Electric field for dipole correction = 0.000000 0.000000 0.000315 Ry/Bohr/e
siesta: 20 -92228.6020 -92204.2218 -92204.2310 0.4738 -3.6983
Dipole moment in unit cell = 0.0000 0.0000 0.1794 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000086 Ry/Bohr/e
siesta: 21 -92227.1811 -92212.7728 -92212.7817 0.3303 -3.5174
Dipole moment in unit cell = 0.0000 0.0000 0.5499 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e
siesta: 22 -92227.0697 -92214.3179 -92214.3278 0.3016 -3.5018
Dipole moment in unit cell = 0.0000 0.0000 0.5124 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: 23 -92227.0725 -92214.2216 -92214.2325 0.3034 -3.5029
Dipole moment in unit cell = 0.0000 0.0000 0.2177 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000105 Ry/Bohr/e
siesta: 24 -92226.7798 -92223.5857 -92223.5963 0.1268 -3.5029
Dipole moment in unit cell = 0.0000 0.0000 0.2253 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000109 Ry/Bohr/e
siesta: 25 -92226.7906 -92225.4136 -92225.4386 0.0936 -3.5220
Dipole moment in unit cell = 0.0000 0.0000 0.6004 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e
siesta: 26 -92226.7730 -92225.9197 -92225.9475 0.0920 -3.5720
Dipole moment in unit cell = 0.0000 0.0000 1.4941 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000720 Ry/Bohr/e
siesta: 27 -92226.7389 -92225.2522 -92225.2806 0.0883 -3.6833
Dipole moment in unit cell = 0.0000 0.0000 1.7217 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000830 Ry/Bohr/e
siesta: 28 -92226.7325 -92224.9138 -92224.9425 0.0887 -3.7063
Dipole moment in unit cell = 0.0000 0.0000 1.1865 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000572 Ry/Bohr/e
siesta: 29 -92226.7629 -92224.2007 -92224.2295 0.0983 -3.5751
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: 30 -92226.7629 -92224.2843 -92224.3077 0.0963 -3.5782
Dipole moment in unit cell = 0.0000 0.0000 1.0763 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000519 Ry/Bohr/e
siesta: 31 -92226.6985 -92226.0512 -92226.0747 0.0597 -3.5471
Dipole moment in unit cell = 0.0000 0.0000 0.6646 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 32 -92226.7597 -92225.7631 -92225.7858 0.0841 -3.4791
Dipole moment in unit cell = 0.0000 0.0000 1.0644 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000513 Ry/Bohr/e
siesta: 33 -92226.7004 -92226.2690 -92226.2838 0.0498 -3.5303
Dipole moment in unit cell = 0.0000 0.0000 1.3335 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000643 Ry/Bohr/e
siesta: 34 -92226.6930 -92226.3056 -92226.3278 0.0380 -3.5317
Dipole moment in unit cell = 0.0000 0.0000 1.1189 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000539 Ry/Bohr/e
siesta: 35 -92226.7035 -92226.1316 -92226.1534 0.0454 -3.5177
Dipole moment in unit cell = 0.0000 0.0000 1.5803 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000762 Ry/Bohr/e
siesta: 36 -92226.6832 -92226.7548 -92226.7765 0.0514 -3.5741
Dipole moment in unit cell = 0.0000 0.0000 1.7887 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000862 Ry/Bohr/e
siesta: 37 -92226.6968 -92226.5506 -92226.5750 0.0353 -3.5761
Dipole moment in unit cell = 0.0000 0.0000 1.5483 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000746 Ry/Bohr/e
siesta: 38 -92226.6898 -92226.8479 -92226.8693 0.0415 -3.5482
Dipole moment in unit cell = 0.0000 0.0000 1.6051 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000774 Ry/Bohr/e
siesta: 39 -92226.6862 -92226.7529 -92226.7748 0.0454 -3.5592
Dipole moment in unit cell = 0.0000 0.0000 1.5550 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000749 Ry/Bohr/e
siesta: 40 -92226.6865 -92226.7573 -92226.7801 0.0453 -3.5548
Dipole moment in unit cell = 0.0000 0.0000 1.5876 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000765 Ry/Bohr/e
siesta: 41 -92226.6860 -92226.8358 -92226.8586 0.0456 -3.5592
Dipole moment in unit cell = 0.0000 0.0000 1.4464 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000697 Ry/Bohr/e
siesta: 42 -92226.6870 -92226.6762 -92226.6992 0.0447 -3.5434
Dipole moment in unit cell = 0.0000 0.0000 0.8947 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: 43 -92226.7092 -92226.7772 -92226.7998 0.0547 -3.4773
Dipole moment in unit cell = 0.0000 0.0000 1.5846 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000764 Ry/Bohr/e
siesta: 44 -92226.6844 -92226.6962 -92226.7167 0.0493 -3.5681
Dipole moment in unit cell = 0.0000 0.0000 1.5670 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000755 Ry/Bohr/e
siesta: 45 -92226.6867 -92226.6271 -92226.6517 0.0443 -3.5607
Dipole moment in unit cell = 0.0000 0.0000 1.0904 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000526 Ry/Bohr/e
siesta: 46 -92226.6968 -92226.2130 -92226.2370 0.0518 -3.5082
Dipole moment in unit cell = 0.0000 0.0000 1.2752 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000615 Ry/Bohr/e
siesta: 47 -92226.6832 -92226.0622 -92226.0835 0.0352 -3.5411
Dipole moment in unit cell = 0.0000 0.0000 1.3336 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000643 Ry/Bohr/e
siesta: 48 -92226.6807 -92226.3080 -92226.3314 0.0412 -3.5515
Dipole moment in unit cell = 0.0000 0.0000 1.1008 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e
siesta: 49 -92226.6934 -92226.1424 -92226.1665 0.0471 -3.5159
Dipole moment in unit cell = 0.0000 0.0000 1.1291 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000544 Ry/Bohr/e
siesta: 50 -92226.6923 -92226.1709 -92226.1929 0.0456 -3.5196
Dipole moment in unit cell = 0.0000 0.0000 1.3629 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000657 Ry/Bohr/e
siesta: 51 -92226.6776 -92226.0778 -92226.0999 0.0354 -3.5547
Dipole moment in unit cell = 0.0000 0.0000 1.4055 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000677 Ry/Bohr/e
siesta: 52 -92226.6764 -92226.2337 -92226.2570 0.0369 -3.5579
Dipole moment in unit cell = 0.0000 0.0000 1.4001 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000675 Ry/Bohr/e
siesta: 53 -92226.6768 -92226.0589 -92226.0824 0.0331 -3.5592
Dipole moment in unit cell = 0.0000 0.0000 1.2168 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000586 Ry/Bohr/e
siesta: 54 -92226.6831 -92226.0476 -92226.0712 0.0428 -3.5320
Dipole moment in unit cell = 0.0000 0.0000 1.2208 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e
siesta: 55 -92226.6831 -92226.0364 -92226.0587 0.0436 -3.5324
Dipole moment in unit cell = 0.0000 0.0000 1.1958 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000576 Ry/Bohr/e
siesta: 56 -92226.6839 -92226.0247 -92226.0470 0.0444 -3.5289
Dipole moment in unit cell = 0.0000 0.0000 1.1473 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000553 Ry/Bohr/e
siesta: 57 -92226.6847 -92226.0269 -92226.0491 0.0417 -3.5179
Dipole moment in unit cell = 0.0000 0.0000 1.3230 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000638 Ry/Bohr/e
siesta: 58 -92226.6801 -92226.1905 -92226.2131 0.0389 -3.5374
Dipole moment in unit cell = 0.0000 0.0000 1.2655 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e
siesta: 59 -92226.6815 -92226.1689 -92226.1921 0.0410 -3.5299
Dipole moment in unit cell = 0.0000 0.0000 1.2132 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000585 Ry/Bohr/e
siesta: 60 -92226.6804 -92225.6802 -92225.7032 0.0371 -3.5302
Dipole moment in unit cell = 0.0000 0.0000 1.6945 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000817 Ry/Bohr/e
siesta: 61 -92226.6702 -92225.6496 -92225.6721 0.0185 -3.6003
Dipole moment in unit cell = 0.0000 0.0000 1.6291 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000785 Ry/Bohr/e
siesta: 62 -92226.6703 -92225.5689 -92225.5938 0.0162 -3.5930
Dipole moment in unit cell = 0.0000 0.0000 1.6060 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000774 Ry/Bohr/e
siesta: 63 -92226.6704 -92225.5417 -92225.5666 0.0161 -3.5898
Dipole moment in unit cell = 0.0000 0.0000 1.4997 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000723 Ry/Bohr/e
siesta: 64 -92226.6692 -92225.2812 -92225.3059 0.0163 -3.5798
Dipole moment in unit cell = 0.0000 0.0000 1.5300 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000737 Ry/Bohr/e
siesta: 65 -92226.6692 -92225.2953 -92225.3201 0.0162 -3.5828
Dipole moment in unit cell = 0.0000 0.0000 1.3992 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000674 Ry/Bohr/e
siesta: 66 -92226.6688 -92225.7246 -92225.7494 0.0171 -3.5786
Dipole moment in unit cell = 0.0000 0.0000 1.4031 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000676 Ry/Bohr/e
siesta: 67 -92226.6678 -92225.7755 -92225.8004 0.0155 -3.5816
Dipole moment in unit cell = 0.0000 0.0000 1.3906 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000670 Ry/Bohr/e
siesta: 68 -92226.6679 -92225.7804 -92225.8055 0.0158 -3.5800
Dipole moment in unit cell = 0.0000 0.0000 1.3403 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000646 Ry/Bohr/e
siesta: 69 -92226.6680 -92225.8933 -92225.9184 0.0174 -3.5703
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: 70 -92226.6662 -92226.0923 -92226.1171 0.0153 -3.5678
Dipole moment in unit cell = 0.0000 0.0000 1.4465 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000697 Ry/Bohr/e
siesta: 71 -92226.6639 -92226.1150 -92226.1402 0.0078 -3.5833
Dipole moment in unit cell = 0.0000 0.0000 1.4511 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000699 Ry/Bohr/e
siesta: 72 -92226.6638 -92226.1167 -92226.1425 0.0072 -3.5849
Dipole moment in unit cell = 0.0000 0.0000 1.4865 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000716 Ry/Bohr/e
siesta: 73 -92226.6635 -92226.1307 -92226.1566 0.0060 -3.5909
Dipole moment in unit cell = 0.0000 0.0000 1.4532 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000700 Ry/Bohr/e
siesta: 74 -92226.6632 -92226.0681 -92226.0942 0.0045 -3.5868
Dipole moment in unit cell = 0.0000 0.0000 1.4385 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000693 Ry/Bohr/e
siesta: 75 -92226.6633 -92226.0641 -92226.0900 0.0036 -3.5846
Dipole moment in unit cell = 0.0000 0.0000 1.4334 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000691 Ry/Bohr/e
siesta: 76 -92226.6633 -92226.2635 -92226.2894 0.0031 -3.5853
Dipole moment in unit cell = 0.0000 0.0000 1.4378 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000693 Ry/Bohr/e
siesta: 77 -92226.6633 -92226.2881 -92226.3140 0.0034 -3.5866
Dipole moment in unit cell = 0.0000 0.0000 1.4504 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000699 Ry/Bohr/e
siesta: 78 -92226.6626 -92226.7644 -92226.7903 0.0017 -3.5908
Dipole moment in unit cell = 0.0000 0.0000 1.4392 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000694 Ry/Bohr/e
siesta: 79 -92226.6627 -92226.7676 -92226.7939 0.0011 -3.5884
Dipole moment in unit cell = 0.0000 0.0000 1.4391 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000694 Ry/Bohr/e
siesta: 80 -92226.6626 -92226.7880 -92226.8142 0.0015 -3.5877
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: 81 -92226.6626 -92226.7864 -92226.8126 0.0015 -3.5886
Dipole moment in unit cell = 0.0000 0.0000 1.4437 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000696 Ry/Bohr/e
siesta: 82 -92226.6625 -92226.7859 -92226.8121 0.0016 -3.5882
Dipole moment in unit cell = 0.0000 0.0000 1.4480 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000698 Ry/Bohr/e
siesta: 83 -92226.6625 -92226.7541 -92226.7802 0.0012 -3.5891
Dipole moment in unit cell = 0.0000 0.0000 1.4444 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000696 Ry/Bohr/e
siesta: 84 -92226.6626 -92226.7470 -92226.7732 0.0011 -3.5888
Dipole moment in unit cell = 0.0000 0.0000 1.4419 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000695 Ry/Bohr/e
siesta: 85 -92226.6626 -92226.7442 -92226.7704 0.0009 -3.5881
Dipole moment in unit cell = 0.0000 0.0000 1.4448 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000696 Ry/Bohr/e
siesta: 86 -92226.6626 -92226.7388 -92226.7649 0.0011 -3.5883
Dipole moment in unit cell = 0.0000 0.0000 1.4347 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000691 Ry/Bohr/e
siesta: 87 -92226.6627 -92226.6903 -92226.7165 0.0003 -3.5865
Dipole moment in unit cell = 0.0000 0.0000 1.4309 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000690 Ry/Bohr/e
siesta: E_KS(eV) = -92226.6924
siesta: E_KS - E_eggbox = -92226.6924
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 7.845789 -9.044828 0.704852
----------------------------------------
Max 4.171250
Res 0.650263 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 4.171250 constrained
Stress-tensor-Voigt (kbar): -29.16 -37.85 -37.86 -0.09 -0.05 -2.35
(Free)E + p*V (eV/cell) -92160.3937
Target enthalpy (eV/cell) -92226.7185
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 0.494 0.188 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.172 0.231
2 11.227 0.488 0.193 1.981 1.976 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.229 0.171 0.230
3 11.240 0.501 0.191 1.981 1.977 1.976 1.983 1.973 0.007
0.005 0.002 0.003 0.008 0.226 0.175 0.233
4 11.435 0.417 0.365 1.972 1.949 1.955 1.961 1.973 0.010
0.008 0.008 0.006 0.012 0.245 0.337 0.218
5 11.225 0.494 0.188 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.172 0.231
6 11.227 0.488 0.193 1.981 1.976 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.230 0.171 0.230
13 11.189 0.340 0.235 1.980 1.974 1.977 1.979 1.972 0.004
0.005 0.006 0.004 0.005 0.247 0.244 0.218
15 11.183 0.335 0.235 1.980 1.975 1.977 1.980 1.972 0.004
0.005 0.006 0.004 0.005 0.242 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 0.246 0.218
19 11.169 0.317 0.247 1.980 1.975 1.976 1.979 1.973 0.004
0.005 0.006 0.005 0.005 0.231 0.243 0.224
21 11.189 0.340 0.235 1.980 1.974 1.977 1.979 1.972 0.004
0.005 0.006 0.004 0.005 0.247 0.244 0.218
23 11.169 0.316 0.248 1.980 1.975 1.976 1.979 1.973 0.004
0.005 0.006 0.005 0.005 0.231 0.242 0.224
25 11.157 0.301 0.261 1.980 1.974 1.975 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.234 0.227 0.228
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 0.231
27 11.154 0.301 0.258 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.225 0.229
28 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 0.224 0.231
29 11.157 0.301 0.260 1.980 1.974 1.975 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.234 0.227 0.228
30 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 0.224 0.231
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 11.155 0.299 0.257 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.227
41 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
43 11.160 0.300 0.257 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.231 0.234 0.228
45 11.156 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
47 11.155 0.299 0.257 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.231 0.232 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 0.005 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 0.229 0.227
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 0.005 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 0.005 0.235 0.229 0.227
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 0.005 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 0.229 0.227
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 0.299 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 0.336 0.235 1.981 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
0.004 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 0.473 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
0.004 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 6.784 1.865 -0.038 1.708 1.882 1.656 -0.085 -0.144 -0.087
0.007 0.005 0.005 0.005 0.005
8 6.775 1.865 -0.037 1.715 1.876 1.638 -0.084 -0.140 -0.084
0.007 0.005 0.005 0.005 0.005
9 6.771 1.853 -0.043 1.752 1.746 1.723 -0.098 -0.090 -0.106
0.008 0.004 0.007 0.007 0.008
10 6.769 1.867 -0.038 1.713 1.866 1.635 -0.083 -0.137 -0.082
0.007 0.005 0.005 0.005 0.006
11 6.783 1.865 -0.038 1.708 1.881 1.656 -0.085 -0.144 -0.087
0.007 0.005 0.005 0.005 0.005
12 6.775 1.865 -0.037 1.715 1.876 1.638 -0.084 -0.140 -0.084
0.007 0.005 0.005 0.005 0.005
14 6.823 1.866 -0.049 1.755 1.726 1.805 -0.104 -0.101 -0.113
0.009 0.007 0.006 0.009 0.006
16 6.832 1.870 -0.051 1.761 1.723 1.811 -0.106 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
18 6.830 1.869 -0.050 1.758 1.719 1.814 -0.105 -0.100 -0.113
0.009 0.007 0.006 0.009 0.006
20 6.831 1.871 -0.052 1.762 1.725 1.808 -0.107 -0.102 -0.111
0.009 0.007 0.007 0.009 0.007
22 6.823 1.866 -0.049 1.755 1.727 1.805 -0.104 -0.101 -0.113
0.009 0.007 0.006 0.009 0.006
24 6.831 1.871 -0.052 1.762 1.725 1.808 -0.107 -0.102 -0.111
0.009 0.007 0.007 0.009 0.007
31 6.844 1.857 -0.047 1.772 1.781 1.770 -0.107 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
32 6.845 1.857 -0.047 1.771 1.779 1.775 -0.107 -0.111 -0.110
0.008 0.007 0.007 0.008 0.006
33 6.844 1.857 -0.047 1.772 1.782 1.771 -0.107 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
34 6.846 1.856 -0.046 1.775 1.774 1.778 -0.108 -0.109 -0.110
0.009 0.007 0.007 0.008 0.006
35 6.844 1.857 -0.047 1.772 1.781 1.770 -0.107 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
36 6.846 1.856 -0.046 1.775 1.774 1.777 -0.108 -0.109 -0.110
0.009 0.007 0.007 0.008 0.006
38 6.844 1.855 -0.045 1.769 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 1.782 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
42 6.844 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.108 -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 6.844 1.855 -0.045 1.768 1.772 1.782 -0.106 -0.108 -0.110
0.008 0.007 0.007 0.009 0.006
48 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
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 1.769 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 1.769 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 1.771 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 1.769 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 1.721 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 -0.037 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 -0.140 -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 2.670 1.502 0.018 0.120 0.380 0.306 0.014 0.072 0.078
0.021 0.045 0.043 0.048 0.023
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 795 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.99258579 0.66455255 0.37490653 1 1 Zn
0.49219467 0.66449212 0.37489723 1 2 Zn
0.99285874 0.33114123 0.37488659 1 3 Zn
0.48689803 0.33123991 0.37361549 1 4 Zn
0.99258781 0.99772568 0.37490625 1 5 Zn
0.49218314 0.99777630 0.37489500 1 6 Zn
0.68093382 0.66419039 0.37521743 2 7 O
0.18084913 0.66453666 0.37515931 2 8 O
0.68184516 0.33119203 0.37571994 2 9 O
0.18070289 0.33121473 0.37515437 2 10 O
0.68092860 0.99825666 0.37522317 2 11 O
0.18084938 0.99789506 0.37515940 2 12 O
0.24037463 0.16450688 0.34414849 1 13 Zn
0.43174286 0.16461553 0.34400963 2 14 O
0.74051535 0.83113060 0.34407754 1 15 Zn
0.93135260 0.83121947 0.34414502 2 16 O
0.24034512 0.83114078 0.34412822 1 17 Zn
0.43156591 0.83122054 0.34415882 2 18 O
0.74087286 0.49882904 0.34387853 1 19 Zn
0.93115299 0.49776312 0.34415968 2 20 O
0.24037557 0.49777701 0.34414843 1 21 Zn
0.43174547 0.49780558 0.34401284 2 22 O
0.74088046 0.16346368 0.34387235 1 23 Zn
0.93115156 0.16466740 0.34416002 2 24 O
0.49121545 0.16442474 0.28117889 1 25 Zn
0.99144412 0.83113809 0.28119522 1 26 Zn
0.49133955 0.83113775 0.28118907 1 27 Zn
0.99147760 0.49781815 0.28117347 1 28 Zn
0.49121582 0.49785336 0.28117948 1 29 Zn
0.99147761 0.16445982 0.28117329 1 30 Zn
0.18144169 0.16455295 0.28118626 2 31 O
0.68148443 0.83121864 0.28121983 2 32 O
0.18145820 0.83121608 0.28118447 2 33 O
0.68152378 0.49770915 0.28131019 2 34 O
0.18144162 0.49787785 0.28118612 2 35 O
0.68152445 0.16471922 0.28131049 2 36 O
0.24108440 0.99780129 0.25006269 1 37 Zn
0.43155129 0.99788564 0.25012309 2 38 O
0.74114475 0.66455455 0.25003256 1 39 Zn
0.93146255 0.66452769 0.25013493 2 40 O
0.24108468 0.66447972 0.25006261 1 41 Zn
0.43155097 0.66454899 0.25012331 2 42 O
0.74116496 0.33114160 0.24999917 1 43 Zn
0.93144701 0.33121594 0.25014031 2 44 O
0.24107543 0.33114136 0.25006354 1 45 Zn
0.43156999 0.33121617 0.25012854 2 46 O
0.74114510 0.99772659 0.25003298 1 47 Zn
0.93146224 0.99790667 0.25013480 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
0.59599931 0.32810841 0.43487994 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 1.1014 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92227.5091 -92227.5104 -92227.5365 0.0694 -3.5193
Dipole moment in unit cell = 0.0000 0.0000 4.4394 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002140 Ry/Bohr/e
siesta: 2 -92227.8654 -92227.4013 -92227.4246 0.1944 -4.0538
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: 3 -92227.4943 -92227.5068 -92227.5442 0.0704 -3.5727
Dipole moment in unit cell = 0.0000 0.0000 1.5802 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000762 Ry/Bohr/e
siesta: 4 -92227.4922 -92227.5046 -92227.5303 0.0680 -3.5905
Dipole moment in unit cell = 0.0000 0.0000 1.8088 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000872 Ry/Bohr/e
siesta: 5 -92227.4934 -92227.4911 -92227.5174 0.0377 -3.6053
Dipole moment in unit cell = 0.0000 0.0000 1.5305 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000738 Ry/Bohr/e
siesta: 6 -92227.4922 -92227.4904 -92227.5167 0.0179 -3.5488
Dipole moment in unit cell = 0.0000 0.0000 1.5271 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000736 Ry/Bohr/e
siesta: 7 -92227.4923 -92227.4903 -92227.5141 0.0176 -3.5480
Dipole moment in unit cell = 0.0000 0.0000 1.4686 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000708 Ry/Bohr/e
siesta: 8 -92227.4892 -92227.4813 -92227.5050 0.0037 -3.5516
Dipole moment in unit cell = 0.0000 0.0000 1.4485 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000698 Ry/Bohr/e
siesta: 9 -92227.4893 -92227.4816 -92227.5061 0.0036 -3.5484
Dipole moment in unit cell = 0.0000 0.0000 1.4407 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000694 Ry/Bohr/e
siesta: 10 -92227.4883 -92227.4830 -92227.5073 0.0014 -3.5509
Dipole moment in unit cell = 0.0000 0.0000 1.4481 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000698 Ry/Bohr/e
siesta: 11 -92227.4882 -92227.4832 -92227.5076 0.0018 -3.5525
Dipole moment in unit cell = 0.0000 0.0000 1.4380 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000693 Ry/Bohr/e
siesta: 12 -92227.4883 -92227.4852 -92227.5097 0.0006 -3.5489
Dipole moment in unit cell = 0.0000 0.0000 1.4406 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000694 Ry/Bohr/e
siesta: 13 -92227.4883 -92227.4858 -92227.5100 0.0006 -3.5490
Dipole moment in unit cell = 0.0000 0.0000 1.4423 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000695 Ry/Bohr/e
siesta: 14 -92227.4883 -92227.4869 -92227.5111 0.0005 -3.5484
Dipole moment in unit cell = 0.0000 0.0000 1.4381 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000693 Ry/Bohr/e
siesta: E_KS(eV) = -92227.4876
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 7.706621 -9.088205 0.925406
----------------------------------------
Max 2.832429
Res 0.531224 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.832429 constrained
Stress-tensor-Voigt (kbar): -29.43 -38.94 -35.74 -0.11 -0.12 -1.89
(Free)E + p*V (eV/cell) -92161.6571
Target enthalpy (eV/cell) -92227.5119
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 0.487 0.191 1.981 1.977 1.975 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.226 0.173 0.231
2 11.223 0.482 0.195 1.981 1.976 1.975 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.229 0.172 0.230
3 11.234 0.490 0.195 1.981 1.977 1.975 1.983 1.972 0.007
0.004 0.002 0.003 0.008 0.227 0.176 0.234
4 11.375 0.398 0.351 1.973 1.953 1.956 1.963 1.972 0.009
0.008 0.008 0.006 0.011 0.243 0.310 0.214
5 11.221 0.487 0.191 1.981 1.977 1.975 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.226 0.173 0.231
6 11.223 0.482 0.196 1.981 1.976 1.975 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.230 0.172 0.230
13 11.191 0.341 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.247 0.244 0.217
15 11.185 0.339 0.232 1.981 1.975 1.977 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.241 0.244 0.219
17 11.191 0.340 0.234 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 11.171 0.321 0.245 1.980 1.975 1.976 1.979 1.974 0.004
0.005 0.006 0.005 0.005 0.230 0.242 0.224
21 11.191 0.341 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.247 0.244 0.217
23 11.170 0.320 0.246 1.980 1.975 1.976 1.979 1.973 0.004
0.005 0.006 0.005 0.005 0.230 0.242 0.224
25 11.158 0.301 0.261 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.228
26 11.156 0.304 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 0.231
27 11.157 0.305 0.256 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.225 0.230
28 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 0.224 0.231
29 11.158 0.302 0.261 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.228
30 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 0.224 0.231
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 0.300 0.256 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.227
41 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
43 11.159 0.299 0.257 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.231 0.233 0.228
45 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
47 11.156 0.300 0.256 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.231 0.232 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 0.005 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 0.229 0.227
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 0.005 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 0.229 0.227
53 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.236 0.230 0.226
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 0.229 0.227
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 0.227 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 11.206 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 6.788 1.865 -0.039 1.710 1.882 1.659 -0.086 -0.144 -0.086
0.007 0.005 0.005 0.005 0.005
8 6.781 1.864 -0.038 1.715 1.877 1.644 -0.085 -0.140 -0.084
0.007 0.005 0.005 0.005 0.005
9 6.757 1.849 -0.038 1.746 1.738 1.718 -0.096 -0.087 -0.105
0.008 0.004 0.007 0.006 0.007
10 6.776 1.866 -0.038 1.714 1.868 1.642 -0.084 -0.138 -0.082
0.007 0.005 0.005 0.005 0.006
11 6.788 1.865 -0.039 1.710 1.881 1.659 -0.086 -0.144 -0.086
0.007 0.005 0.005 0.005 0.005
12 6.781 1.864 -0.038 1.715 1.877 1.644 -0.085 -0.140 -0.084
0.007 0.005 0.005 0.005 0.005
14 6.827 1.867 -0.050 1.752 1.731 1.809 -0.103 -0.102 -0.114
0.009 0.007 0.006 0.009 0.006
16 6.829 1.870 -0.051 1.758 1.724 1.810 -0.105 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
18 6.828 1.869 -0.050 1.755 1.720 1.813 -0.103 -0.100 -0.113
0.009 0.007 0.006 0.009 0.006
20 6.829 1.871 -0.051 1.760 1.726 1.806 -0.106 -0.102 -0.111
0.009 0.007 0.006 0.009 0.007
22 6.828 1.867 -0.050 1.752 1.732 1.810 -0.103 -0.102 -0.114
0.009 0.007 0.006 0.009 0.006
24 6.829 1.871 -0.051 1.760 1.726 1.806 -0.106 -0.102 -0.111
0.009 0.007 0.006 0.009 0.007
31 6.843 1.858 -0.047 1.771 1.782 1.769 -0.106 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
32 6.844 1.857 -0.047 1.771 1.779 1.774 -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 1.770 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
34 6.845 1.856 -0.046 1.775 1.773 1.777 -0.108 -0.109 -0.110
0.008 0.007 0.007 0.008 0.006
35 6.843 1.858 -0.047 1.771 1.782 1.769 -0.106 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
36 6.845 1.856 -0.046 1.775 1.774 1.777 -0.108 -0.109 -0.110
0.008 0.007 0.007 0.008 0.006
38 6.844 1.855 -0.045 1.768 1.772 1.783 -0.106 -0.108 -0.111
0.008 0.007 0.007 0.009 0.006
40 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
42 6.844 1.855 -0.045 1.768 1.772 1.783 -0.106 -0.108 -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 6.844 1.855 -0.045 1.767 1.772 1.783 -0.106 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
48 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
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 0.008 0.006
56 6.845 1.855 -0.045 1.772 1.769 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 0.008 0.006
58 6.845 1.855 -0.045 1.772 1.769 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 0.008 0.006
60 6.845 1.855 -0.045 1.772 1.769 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 1.769 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 1.769 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 1.783 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 1.814 -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 2.708 1.558 0.014 0.116 0.392 0.302 0.011 0.065 0.069
0.019 0.043 0.046 0.051 0.021
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 863 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.99496305 0.66445404 0.37467032 1 1 Zn
0.49394614 0.66429690 0.37464613 1 2 Zn
0.99567271 0.33091794 0.37461846 1 3 Zn
0.48017487 0.33117449 0.37131361 1 4 Zn
0.99496831 0.99737084 0.37466957 1 5 Zn
0.49391615 0.99750244 0.37464034 1 6 Zn
0.68017993 0.66351241 0.37549065 2 7 O
0.17995974 0.66441272 0.37533954 2 8 O
0.68254942 0.33105002 0.37679718 2 9 O
0.17957951 0.33110904 0.37532668 2 10 O
0.68016636 0.99875138 0.37550559 2 11 O
0.17996039 0.99781123 0.37533978 2 12 O
0.23921403 0.16433530 0.34470363 1 13 Zn
0.43229944 0.16461779 0.34434260 2 14 O
0.73957992 0.83089029 0.34451915 1 15 Zn
0.93128476 0.83112136 0.34469460 2 16 O
0.23913730 0.83091676 0.34465093 1 17 Zn
0.43183936 0.83112414 0.34473049 2 18 O
0.74050944 0.50023957 0.34400173 1 19 Zn
0.93076578 0.49746819 0.34473273 2 20 O
0.23921648 0.49750429 0.34470346 1 21 Zn
0.43230623 0.49757858 0.34435093 2 22 O
0.74052919 0.16162298 0.34398567 1 23 Zn
0.93076206 0.16475264 0.34473362 2 24 O
0.49140016 0.16412172 0.28099710 1 25 Zn
0.99199470 0.83090976 0.28103958 1 26 Zn
0.49172283 0.83090890 0.28102357 1 27 Zn
0.99208176 0.49761125 0.28098303 1 28 Zn
0.49140114 0.49770281 0.28099866 1 29 Zn
0.99208180 0.16421294 0.28098255 1 30 Zn
0.18150041 0.16445508 0.28102827 2 31 O
0.68161153 0.83111920 0.28111556 2 32 O
0.18154332 0.83111255 0.28102361 2 33 O
0.68171384 0.49732786 0.28135050 2 34 O
0.18150022 0.49776649 0.28102791 2 35 O
0.68171558 0.16488739 0.28135128 2 36 O
0.24105943 0.99756744 0.25009921 1 37 Zn
0.43180137 0.99778673 0.25025626 2 38 O
0.74121635 0.66445923 0.25002087 1 39 Zn
0.93157064 0.66438939 0.25028704 2 40 O
0.24106016 0.66426468 0.25009901 1 41 Zn
0.43180053 0.66444478 0.25025682 2 42 O
0.74126889 0.33091889 0.24993405 1 43 Zn
0.93153024 0.33111218 0.25030102 2 44 O
0.24103611 0.33091828 0.25010143 1 45 Zn
0.43184997 0.33111277 0.25027041 2 46 O
0.74121726 0.99737322 0.25002197 1 47 Zn
0.93156981 0.99784142 0.25028671 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
0.60174549 0.32800119 0.43678660 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 1.1495 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92228.2931 -92228.3677 -92228.3919 0.0833 -3.4699
Dipole moment in unit cell = 0.0000 0.0000 5.4764 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002639 Ry/Bohr/e
siesta: 2 -92229.2041 -92228.0923 -92228.1108 0.3625 -3.9796
Dipole moment in unit cell = 0.0000 0.0000 1.6243 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000783 Ry/Bohr/e
siesta: 3 -92228.2652 -92228.3516 -92228.3647 0.0856 -3.5336
Dipole moment in unit cell = 0.0000 0.0000 1.7690 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000853 Ry/Bohr/e
siesta: 4 -92228.2619 -92228.3430 -92228.3662 0.0828 -3.5533
Dipole moment in unit cell = 0.0000 0.0000 2.0470 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000987 Ry/Bohr/e
siesta: 5 -92228.2679 -92228.2872 -92228.3114 0.0469 -3.5676
Dipole moment in unit cell = 0.0000 0.0000 1.6944 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000817 Ry/Bohr/e
siesta: 6 -92228.2631 -92228.2760 -92228.3008 0.0235 -3.4985
Dipole moment in unit cell = 0.0000 0.0000 1.7125 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000825 Ry/Bohr/e
siesta: 7 -92228.2612 -92228.2755 -92228.2964 0.0243 -3.5033
Dipole moment in unit cell = 0.0000 0.0000 1.6199 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000781 Ry/Bohr/e
siesta: 8 -92228.2540 -92228.2374 -92228.2586 0.0061 -3.5043
Dipole moment in unit cell = 0.0000 0.0000 1.6362 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000789 Ry/Bohr/e
siesta: 9 -92228.2532 -92228.2376 -92228.2582 0.0063 -3.5094
Dipole moment in unit cell = 0.0000 0.0000 1.4897 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000718 Ry/Bohr/e
siesta: 10 -92228.2518 -92228.2400 -92228.2611 0.0019 -3.4942
Dipole moment in unit cell = 0.0000 0.0000 1.4880 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000717 Ry/Bohr/e
siesta: 11 -92228.2519 -92228.2401 -92228.2607 0.0019 -3.4937
Dipole moment in unit cell = 0.0000 0.0000 1.5331 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000739 Ry/Bohr/e
siesta: 12 -92228.2517 -92228.2440 -92228.2645 0.0012 -3.4955
Dipole moment in unit cell = 0.0000 0.0000 1.5325 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000739 Ry/Bohr/e
siesta: 13 -92228.2517 -92228.2442 -92228.2645 0.0011 -3.4956
Dipole moment in unit cell = 0.0000 0.0000 1.5171 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000731 Ry/Bohr/e
siesta: 14 -92228.2518 -92228.2482 -92228.2686 0.0006 -3.4927
Dipole moment in unit cell = 0.0000 0.0000 1.5136 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000729 Ry/Bohr/e
siesta: 15 -92228.2519 -92228.2493 -92228.2696 0.0005 -3.4919
Dipole moment in unit cell = 0.0000 0.0000 1.5207 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000733 Ry/Bohr/e
siesta: 16 -92228.2518 -92228.2502 -92228.2705 0.0002 -3.4933
Dipole moment in unit cell = 0.0000 0.0000 1.5212 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000733 Ry/Bohr/e
siesta: E_KS(eV) = -92228.2503
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.510357 -8.790813 0.631418
----------------------------------------
Max 1.844453
Res 0.427972 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.844453 constrained
Stress-tensor-Voigt (kbar): -30.49 -41.00 -33.00 -0.20 -0.12 -1.31
(Free)E + p*V (eV/cell) -92162.1784
Target enthalpy (eV/cell) -92228.2706
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 11.216 0.476 0.196 1.981 1.978 1.974 1.983 1.972 0.007
0.004 0.002 0.003 0.008 0.227 0.175 0.231
2 11.218 0.474 0.200 1.981 1.977 1.974 1.984 1.972 0.007
0.004 0.002 0.003 0.008 0.229 0.174 0.229
3 11.225 0.475 0.201 1.981 1.978 1.974 1.983 1.971 0.007
0.004 0.002 0.003 0.008 0.228 0.177 0.233
4 11.317 0.391 0.331 1.975 1.959 1.958 1.968 1.969 0.009
0.008 0.007 0.005 0.011 0.239 0.277 0.212
5 11.217 0.476 0.196 1.981 1.978 1.974 1.983 1.972 0.007
0.004 0.002 0.003 0.008 0.227 0.175 0.231
6 11.218 0.474 0.200 1.980 1.977 1.974 1.984 1.972 0.007
0.004 0.002 0.003 0.008 0.229 0.174 0.229
13 11.194 0.343 0.235 1.980 1.975 1.978 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.246 0.244 0.216
15 11.189 0.347 0.229 1.981 1.975 1.977 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.240 0.243 0.220
17 11.192 0.344 0.232 1.981 1.975 1.977 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.244 0.244 0.218
19 11.173 0.327 0.242 1.980 1.975 1.976 1.979 1.974 0.004
0.005 0.006 0.005 0.005 0.229 0.241 0.225
21 11.194 0.343 0.235 1.980 1.975 1.978 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.246 0.245 0.216
23 11.173 0.325 0.243 1.980 1.975 1.976 1.979 1.974 0.004
0.005 0.006 0.005 0.005 0.229 0.241 0.225
25 11.160 0.302 0.262 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.229
26 11.160 0.309 0.253 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.231
27 11.161 0.310 0.254 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.225 0.230
28 11.161 0.310 0.253 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.225 0.231
29 11.161 0.302 0.262 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.229
30 11.161 0.310 0.253 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.225 0.231
37 11.157 0.301 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 11.157 0.302 0.256 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.227
41 11.157 0.301 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 11.157 0.299 0.258 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.231 0.233 0.227
45 11.158 0.301 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.232 0.226
47 11.157 0.302 0.256 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.227
49 11.160 0.302 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
50 11.160 0.303 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
51 11.160 0.302 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 11.160 0.303 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
53 11.160 0.302 0.256 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 11.160 0.303 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
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 0.229 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 0.299 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 0.300 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 11.151 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
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 0.248 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 11.192 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 11.191 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 0.475 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
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 0.475 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
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 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.795 1.865 -0.040 1.714 1.880 1.664 -0.087 -0.144 -0.086
0.007 0.005 0.005 0.006 0.006
8 6.790 1.863 -0.039 1.715 1.879 1.653 -0.086 -0.141 -0.084
0.007 0.005 0.005 0.006 0.006
9 6.736 1.844 -0.031 1.736 1.726 1.708 -0.091 -0.083 -0.101
0.007 0.003 0.007 0.006 0.007
10 6.789 1.865 -0.040 1.716 1.872 1.652 -0.086 -0.138 -0.082
0.007 0.005 0.005 0.006 0.006
11 6.794 1.865 -0.040 1.714 1.879 1.664 -0.087 -0.144 -0.086
0.007 0.005 0.005 0.006 0.006
12 6.790 1.863 -0.039 1.715 1.879 1.653 -0.086 -0.141 -0.084
0.007 0.005 0.005 0.006 0.006
14 6.834 1.868 -0.052 1.744 1.739 1.816 -0.099 -0.103 -0.116
0.009 0.007 0.007 0.009 0.006
16 6.826 1.870 -0.050 1.754 1.725 1.807 -0.104 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
18 6.824 1.869 -0.050 1.749 1.722 1.812 -0.102 -0.100 -0.113
0.009 0.007 0.006 0.009 0.006
20 6.826 1.870 -0.051 1.757 1.728 1.802 -0.104 -0.102 -0.111
0.009 0.007 0.006 0.008 0.007
22 6.835 1.868 -0.052 1.745 1.739 1.817 -0.099 -0.103 -0.117
0.009 0.007 0.007 0.009 0.006
24 6.826 1.870 -0.051 1.757 1.728 1.802 -0.104 -0.102 -0.111
0.009 0.007 0.006 0.008 0.007
31 6.842 1.858 -0.047 1.771 1.781 1.768 -0.106 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
32 6.843 1.857 -0.047 1.770 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
33 6.843 1.858 -0.047 1.770 1.782 1.769 -0.106 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
34 6.844 1.857 -0.046 1.776 1.773 1.776 -0.108 -0.109 -0.109
0.008 0.007 0.007 0.008 0.006
35 6.842 1.858 -0.047 1.771 1.781 1.768 -0.106 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
36 6.844 1.856 -0.046 1.776 1.773 1.776 -0.108 -0.109 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.845 1.856 -0.046 1.767 1.772 1.784 -0.106 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
40 6.844 1.856 -0.046 1.768 1.772 1.782 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
42 6.845 1.856 -0.046 1.767 1.772 1.784 -0.106 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
44 6.844 1.855 -0.046 1.768 1.773 1.782 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
46 6.844 1.855 -0.046 1.766 1.772 1.784 -0.106 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
48 6.844 1.856 -0.046 1.768 1.772 1.782 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
55 6.844 1.855 -0.045 1.771 1.770 1.782 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
56 6.845 1.855 -0.045 1.772 1.769 1.784 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
57 6.844 1.855 -0.045 1.771 1.770 1.782 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.845 1.855 -0.045 1.773 1.768 1.784 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.844 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 6.845 1.855 -0.045 1.772 1.769 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 1.769 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 -0.101 -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 -0.140 -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 2.727 1.623 0.010 0.111 0.402 0.288 0.007 0.051 0.054
0.016 0.040 0.049 0.055 0.019
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 865 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.99836298 0.66431314 0.37433248 1 1 Zn
0.49645108 0.66401772 0.37428700 1 2 Zn
0.99969723 0.33059859 0.37423499 1 3 Zn
0.47055948 0.33108094 0.36802148 1 4 Zn
0.99837288 0.99686334 0.37433109 1 5 Zn
0.49639470 0.99711078 0.37427612 1 6 Zn
0.67910172 0.66254277 0.37588141 2 7 O
0.17868775 0.66423547 0.37559730 2 8 O
0.68355664 0.33084693 0.37833783 2 9 O
0.17797286 0.33095788 0.37557313 2 10 O
0.67907621 0.99945894 0.37590949 2 11 O
0.17868896 0.99769133 0.37559776 2 12 O
0.23755416 0.16408990 0.34549758 1 13 Zn
0.43309544 0.16462102 0.34481880 2 14 O
0.73824207 0.83054661 0.34515074 1 15 Zn
0.93118773 0.83098105 0.34548060 2 16 O
0.23740990 0.83059637 0.34539851 1 17 Zn
0.43223045 0.83098628 0.34554809 2 18 O
0.73998967 0.50225690 0.34417792 1 19 Zn
0.93021199 0.49704637 0.34555229 2 20 O
0.23755877 0.49711426 0.34549727 1 21 Zn
0.43310823 0.49725392 0.34483446 2 22 O
0.74002681 0.15899043 0.34414774 1 23 Zn
0.93020500 0.16487456 0.34555397 2 24 O
0.49166434 0.16368834 0.28073712 1 25 Zn
0.99278214 0.83058322 0.28081698 1 26 Zn
0.49227100 0.83058159 0.28078689 1 27 Zn
0.99294582 0.49731536 0.28071066 1 28 Zn
0.49166618 0.49748749 0.28074004 1 29 Zn
0.99294589 0.16385986 0.28070976 1 30 Zn
0.18158437 0.16431510 0.28080231 2 31 O
0.68179329 0.83097698 0.28096643 2 32 O
0.18166505 0.83096448 0.28079356 2 33 O
0.68198565 0.49678254 0.28140815 2 34 O
0.18158402 0.49760723 0.28080164 2 35 O
0.68198892 0.16512789 0.28140962 2 36 O
0.24102373 0.99723297 0.25015145 1 37 Zn
0.43215901 0.99764527 0.25044672 2 38 O
0.74131876 0.66432292 0.25000416 1 39 Zn
0.93172522 0.66419160 0.25050458 2 40 O
0.24102509 0.66395714 0.25015106 1 41 Zn
0.43215745 0.66429574 0.25044777 2 42 O
0.74141753 0.33060039 0.24984093 1 43 Zn
0.93164926 0.33096378 0.25053088 2 44 O
0.24097989 0.33059923 0.25015562 1 45 Zn
0.43225040 0.33096489 0.25047332 2 46 O
0.74132047 0.99686782 0.25000623 1 47 Zn
0.93172367 0.99774810 0.25050397 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
0.60996363 0.32784784 0.43951348 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 1.4195 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000684 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92228.5491 -92228.8559 -92228.8762 0.1231 -3.4114
Dipole moment in unit cell = 0.0000 0.0000 6.2945 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003034 Ry/Bohr/e
siesta: 2 -92229.9408 -92228.2313 -92228.2425 0.5209 -3.8776
Dipole moment in unit cell = 0.0000 0.0000 2.1818 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001052 Ry/Bohr/e
siesta: 3 -92228.4997 -92228.7823 -92228.7954 0.0883 -3.4874
Dipole moment in unit cell = 0.0000 0.0000 2.2619 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001090 Ry/Bohr/e
siesta: 4 -92228.4984 -92228.7642 -92228.7835 0.0848 -3.4965
Dipole moment in unit cell = 0.0000 0.0000 2.0812 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001003 Ry/Bohr/e
siesta: 5 -92228.5001 -92228.5929 -92228.6132 0.0410 -3.4358
Dipole moment in unit cell = 0.0000 0.0000 1.8174 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000876 Ry/Bohr/e
siesta: 6 -92228.5052 -92228.5515 -92228.5696 0.0235 -3.3942
Dipole moment in unit cell = 0.0000 0.0000 2.0218 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000974 Ry/Bohr/e
siesta: 7 -92228.4937 -92228.5353 -92228.5502 0.0232 -3.4274
Dipole moment in unit cell = 0.0000 0.0000 1.9765 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000953 Ry/Bohr/e
siesta: 8 -92228.4819 -92228.4564 -92228.4729 0.0091 -3.4387
Dipole moment in unit cell = 0.0000 0.0000 1.7751 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000856 Ry/Bohr/e
siesta: 9 -92228.4795 -92228.4581 -92228.4719 0.0090 -3.4183
Dipole moment in unit cell = 0.0000 0.0000 1.6966 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000818 Ry/Bohr/e
siesta: 10 -92228.4770 -92228.4542 -92228.4671 0.0057 -3.4169
Dipole moment in unit cell = 0.0000 0.0000 1.7413 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000839 Ry/Bohr/e
siesta: 11 -92228.4763 -92228.4539 -92228.4677 0.0055 -3.4220
Dipole moment in unit cell = 0.0000 0.0000 1.7558 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000846 Ry/Bohr/e
siesta: 12 -92228.4763 -92228.4601 -92228.4744 0.0028 -3.4187
Dipole moment in unit cell = 0.0000 0.0000 1.7766 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000856 Ry/Bohr/e
siesta: 13 -92228.4762 -92228.4610 -92228.4747 0.0025 -3.4198
Dipole moment in unit cell = 0.0000 0.0000 1.7637 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000850 Ry/Bohr/e
siesta: 14 -92228.4763 -92228.4696 -92228.4833 0.0010 -3.4169
Dipole moment in unit cell = 0.0000 0.0000 1.7626 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000850 Ry/Bohr/e
siesta: 15 -92228.4763 -92228.4698 -92228.4835 0.0010 -3.4169
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: 16 -92228.4763 -92228.4736 -92228.4873 0.0003 -3.4177
Dipole moment in unit cell = 0.0000 0.0000 1.7602 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000848 Ry/Bohr/e
siesta: E_KS(eV) = -92228.4737
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.813936 -8.269666 -0.556982
----------------------------------------
Max 1.930058
Res 0.464585 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.930058 constrained
Stress-tensor-Voigt (kbar): -33.03 -44.53 -30.10 -0.36 -0.11 -0.90
(Free)E + p*V (eV/cell) -92160.3965
Target enthalpy (eV/cell) -92228.4874
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 11.212 0.464 0.204 1.980 1.978 1.972 1.983 1.970 0.007
0.004 0.002 0.003 0.008 0.229 0.178 0.230
2 11.212 0.464 0.206 1.980 1.977 1.973 1.983 1.971 0.007
0.004 0.002 0.003 0.008 0.228 0.177 0.229
3 11.214 0.457 0.210 1.980 1.978 1.971 1.982 1.969 0.008
0.004 0.002 0.003 0.008 0.230 0.180 0.232
4 11.273 0.396 0.318 1.976 1.962 1.961 1.976 1.959 0.009
0.008 0.005 0.003 0.010 0.232 0.242 0.217
5 11.212 0.463 0.204 1.980 1.978 1.972 1.983 1.970 0.007
0.004 0.002 0.003 0.008 0.229 0.178 0.230
6 11.212 0.464 0.207 1.980 1.977 1.973 1.983 1.971 0.007
0.004 0.002 0.003 0.008 0.228 0.177 0.229
13 11.198 0.345 0.237 1.980 1.975 1.978 1.980 1.974 0.003
0.006 0.006 0.003 0.005 0.246 0.245 0.214
15 11.194 0.357 0.225 1.981 1.975 1.977 1.981 1.973 0.004
0.005 0.006 0.004 0.005 0.238 0.242 0.220
17 11.193 0.349 0.229 1.981 1.975 1.978 1.981 1.973 0.004
0.005 0.006 0.004 0.005 0.242 0.243 0.218
19 11.176 0.335 0.238 1.980 1.975 1.976 1.979 1.974 0.004
0.006 0.006 0.005 0.005 0.228 0.240 0.226
21 11.198 0.344 0.237 1.980 1.975 1.978 1.980 1.974 0.003
0.006 0.006 0.003 0.005 0.246 0.246 0.214
23 11.175 0.333 0.239 1.980 1.974 1.976 1.979 1.974 0.004
0.006 0.006 0.005 0.005 0.228 0.240 0.226
25 11.164 0.303 0.263 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.237 0.222 0.230
26 11.166 0.317 0.251 1.980 1.974 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.233 0.226 0.230
27 11.168 0.319 0.251 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.230
28 11.167 0.317 0.251 1.980 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.234 0.226 0.230
29 11.164 0.303 0.263 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.238 0.222 0.230
30 11.168 0.317 0.251 1.980 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.234 0.226 0.230
37 11.156 0.302 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.225
39 11.159 0.305 0.255 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.227
41 11.156 0.302 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.225
43 11.156 0.299 0.258 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.230 0.232 0.227
45 11.160 0.305 0.255 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.232 0.233 0.225
47 11.159 0.305 0.255 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.231 0.232 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 0.006 0.236 0.229 0.226
50 11.162 0.306 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 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 0.006 0.236 0.229 0.226
52 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 0.236 0.229 0.227
53 11.162 0.305 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.226
54 11.162 0.306 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
61 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
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 0.229 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 0.257 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
69 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
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 0.229 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 0.337 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 0.337 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 11.207 0.476 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 11.206 0.476 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.224 0.168 0.229
89 11.207 0.476 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 0.476 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 0.476 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 0.476 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 6.804 1.865 -0.041 1.719 1.879 1.670 -0.088 -0.144 -0.084
0.007 0.005 0.005 0.006 0.006
8 6.802 1.861 -0.040 1.716 1.881 1.664 -0.087 -0.141 -0.082
0.007 0.005 0.005 0.006 0.006
9 6.709 1.839 -0.023 1.723 1.708 1.693 -0.086 -0.078 -0.093
0.006 0.003 0.007 0.005 0.006
10 6.805 1.864 -0.042 1.720 1.878 1.663 -0.088 -0.140 -0.081
0.008 0.005 0.005 0.006 0.006
11 6.804 1.866 -0.042 1.719 1.878 1.670 -0.089 -0.144 -0.084
0.007 0.005 0.005 0.006 0.006
12 6.802 1.861 -0.040 1.716 1.881 1.664 -0.087 -0.141 -0.082
0.007 0.005 0.005 0.006 0.006
14 6.841 1.870 -0.054 1.729 1.748 1.825 -0.092 -0.105 -0.119
0.010 0.008 0.007 0.009 0.007
16 6.820 1.870 -0.049 1.749 1.727 1.801 -0.101 -0.101 -0.112
0.009 0.006 0.006 0.008 0.007
18 6.819 1.870 -0.049 1.739 1.725 1.810 -0.099 -0.100 -0.113
0.009 0.006 0.006 0.008 0.006
20 6.820 1.870 -0.050 1.752 1.731 1.795 -0.102 -0.102 -0.110
0.009 0.006 0.006 0.008 0.007
22 6.843 1.870 -0.054 1.729 1.749 1.826 -0.092 -0.105 -0.120
0.010 0.008 0.007 0.009 0.007
24 6.820 1.870 -0.050 1.752 1.731 1.796 -0.102 -0.102 -0.110
0.009 0.006 0.006 0.008 0.007
31 6.840 1.858 -0.047 1.770 1.780 1.766 -0.106 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
32 6.841 1.858 -0.047 1.769 1.778 1.772 -0.106 -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 6.843 1.857 -0.046 1.777 1.771 1.774 -0.109 -0.109 -0.109
0.008 0.007 0.007 0.008 0.006
35 6.840 1.858 -0.047 1.770 1.780 1.766 -0.106 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
36 6.843 1.857 -0.046 1.777 1.771 1.774 -0.109 -0.109 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.845 1.856 -0.046 1.764 1.772 1.786 -0.105 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
40 6.844 1.856 -0.046 1.767 1.773 1.782 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
42 6.845 1.856 -0.046 1.764 1.772 1.786 -0.105 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
44 6.844 1.856 -0.046 1.766 1.773 1.782 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
46 6.844 1.856 -0.046 1.763 1.772 1.786 -0.105 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
48 6.844 1.856 -0.046 1.767 1.773 1.782 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
55 6.844 1.855 -0.045 1.772 1.769 1.782 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
56 6.845 1.855 -0.045 1.772 1.768 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 1.772 1.769 1.782 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.845 1.855 -0.045 1.773 1.768 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.844 1.855 -0.045 1.772 1.769 1.782 -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 1.768 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
62 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
64 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
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 6.843 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 1.858 -0.047 1.768 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 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 1.764 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 1.876 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 6.777 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
96 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
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.712 1.687 0.007 0.108 0.407 0.252 0.006 0.035 0.036
0.012 0.038 0.052 0.056 0.016
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 869 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.99762163 0.66434386 0.37440614 1 1 Zn
0.49590489 0.66407859 0.37436531 1 2 Zn
0.99881970 0.33066822 0.37431861 1 3 Zn
0.47265609 0.33110134 0.36873932 1 4 Zn
0.99763052 0.99697400 0.37440489 1 5 Zn
0.49585426 0.99719618 0.37435554 1 6 Zn
0.67933682 0.66275420 0.37579621 2 7 O
0.17896510 0.66427412 0.37554109 2 8 O
0.68333702 0.33089121 0.37800189 2 9 O
0.17832319 0.33099084 0.37551939 2 10 O
0.67931391 0.99930466 0.37582142 2 11 O
0.17896619 0.99771747 0.37554150 2 12 O
0.23791609 0.16414341 0.34532446 1 13 Zn
0.43292188 0.16462032 0.34471497 2 14 O
0.73853379 0.83062155 0.34501302 1 15 Zn
0.93120889 0.83101164 0.34530922 2 16 O
0.23778655 0.83066623 0.34523550 1 17 Zn
0.43214517 0.83101634 0.34536982 2 18 O
0.74010300 0.50181703 0.34413950 1 19 Zn
0.93033274 0.49713835 0.34537359 2 20 O
0.23792023 0.49719930 0.34532418 1 21 Zn
0.43293335 0.49732471 0.34472903 2 22 O
0.74013635 0.15956445 0.34411240 1 23 Zn
0.93032647 0.16484797 0.34537509 2 24 O
0.49160674 0.16378284 0.28079381 1 25 Zn
0.99261044 0.83065442 0.28086552 1 26 Zn
0.49215147 0.83065296 0.28083850 1 27 Zn
0.99275741 0.49737988 0.28077005 1 28 Zn
0.49160839 0.49753444 0.28079643 1 29 Zn
0.99275748 0.16393684 0.28076924 1 30 Zn
0.18156607 0.16434562 0.28085158 2 31 O
0.68175366 0.83100799 0.28099895 2 32 O
0.18163851 0.83099677 0.28084372 2 33 O
0.68192638 0.49690144 0.28139558 2 34 O
0.18156574 0.49764195 0.28085098 2 35 O
0.68192932 0.16507545 0.28139690 2 36 O
0.24103151 0.99730590 0.25014006 1 37 Zn
0.43208103 0.99767612 0.25040519 2 38 O
0.74129643 0.66435264 0.25000780 1 39 Zn
0.93169151 0.66423473 0.25045715 2 40 O
0.24103274 0.66402420 0.25013971 1 41 Zn
0.43207963 0.66432824 0.25040613 2 42 O
0.74138512 0.33066984 0.24986123 1 43 Zn
0.93162331 0.33099614 0.25048076 2 44 O
0.24099215 0.33066880 0.25014381 1 45 Zn
0.43216309 0.33099714 0.25042908 2 46 O
0.74129797 0.99697802 0.25000966 1 47 Zn
0.93169012 0.99776845 0.25045660 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
0.60817168 0.32788128 0.43891889 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 1.8870 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000909 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92228.5067 -92228.3969 -92228.4106 0.0281 -3.4576
Dipole moment in unit cell = -0.0000 -0.0000 -0.8792 D
Electric field for dipole correction = 0.000000 0.000000 0.000424 Ry/Bohr/e
siesta: 2 -92228.9386 -92228.4665 -92228.4840 0.0792 -3.4806
Dipole moment in unit cell = 0.0000 0.0000 1.6514 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000796 Ry/Bohr/e
siesta: 3 -92228.5069 -92228.4079 -92228.4166 0.0224 -3.4262
Dipole moment in unit cell = 0.0000 0.0000 1.6350 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000788 Ry/Bohr/e
siesta: 4 -92228.5071 -92228.4101 -92228.4247 0.0215 -3.4244
Dipole moment in unit cell = 0.0000 0.0000 1.7985 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000867 Ry/Bohr/e
siesta: 5 -92228.5048 -92228.4663 -92228.4807 0.0067 -3.4502
Dipole moment in unit cell = 0.0000 0.0000 1.7305 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000834 Ry/Bohr/e
siesta: 6 -92228.5059 -92228.4693 -92228.4848 0.0052 -3.4414
Dipole moment in unit cell = 0.0000 0.0000 1.6158 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000779 Ry/Bohr/e
siesta: 7 -92228.5058 -92228.4894 -92228.5041 0.0035 -3.4256
Dipole moment in unit cell = 0.0000 0.0000 1.7025 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000821 Ry/Bohr/e
siesta: 8 -92228.5041 -92228.4948 -92228.5093 0.0047 -3.4364
Dipole moment in unit cell = 0.0000 0.0000 1.6718 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e
siesta: 9 -92228.5047 -92228.5006 -92228.5163 0.0018 -3.4304
Dipole moment in unit cell = 0.0000 0.0000 1.7053 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000822 Ry/Bohr/e
siesta: 10 -92228.5045 -92228.5023 -92228.5172 0.0013 -3.4333
Dipole moment in unit cell = 0.0000 0.0000 1.6983 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000819 Ry/Bohr/e
siesta: 11 -92228.5043 -92228.5031 -92228.5181 0.0006 -3.4341
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: 12 -92228.5043 -92228.5032 -92228.5183 0.0006 -3.4338
Dipole moment in unit cell = 0.0000 0.0000 1.6977 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000818 Ry/Bohr/e
siesta: 13 -92228.5044 -92228.5040 -92228.5191 0.0002 -3.4343
Dipole moment in unit cell = 0.0000 0.0000 1.6970 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000818 Ry/Bohr/e
siesta: E_KS(eV) = -92228.5040
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.064651 -8.331905 -0.091953
----------------------------------------
Max 1.800208
Res 0.447914 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.800208 constrained
Stress-tensor-Voigt (kbar): -32.44 -43.73 -30.71 -0.32 -0.10 -0.95
(Free)E + p*V (eV/cell) -92160.9190
Target enthalpy (eV/cell) -92228.5191
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 11.213 0.466 0.202 1.980 1.978 1.973 1.983 1.970 0.007
0.004 0.002 0.003 0.008 0.229 0.178 0.230
2 11.213 0.466 0.205 1.980 1.977 1.973 1.983 1.971 0.007
0.004 0.002 0.003 0.008 0.228 0.176 0.229
3 11.216 0.461 0.208 1.980 1.978 1.972 1.982 1.970 0.008
0.004 0.002 0.003 0.008 0.230 0.179 0.233
4 11.281 0.395 0.319 1.975 1.962 1.960 1.975 1.962 0.009
0.008 0.005 0.003 0.010 0.234 0.248 0.216
5 11.213 0.466 0.202 1.980 1.978 1.973 1.983 1.970 0.007
0.004 0.002 0.003 0.008 0.229 0.178 0.230
6 11.213 0.466 0.205 1.980 1.977 1.973 1.983 1.971 0.007
0.004 0.002 0.003 0.008 0.228 0.176 0.229
13 11.197 0.344 0.236 1.980 1.975 1.978 1.980 1.974 0.003
0.005 0.006 0.004 0.005 0.246 0.245 0.214
15 11.193 0.355 0.225 1.981 1.975 1.977 1.981 1.973 0.004
0.005 0.006 0.004 0.005 0.239 0.242 0.220
17 11.192 0.348 0.230 1.981 1.975 1.978 1.981 1.973 0.004
0.005 0.006 0.004 0.005 0.243 0.243 0.218
19 11.175 0.333 0.239 1.980 1.975 1.976 1.979 1.974 0.004
0.006 0.006 0.005 0.005 0.228 0.240 0.225
21 11.197 0.344 0.236 1.980 1.975 1.978 1.980 1.974 0.003
0.006 0.006 0.004 0.005 0.246 0.245 0.214
23 11.175 0.332 0.240 1.980 1.975 1.976 1.979 1.974 0.004
0.005 0.006 0.005 0.005 0.228 0.240 0.226
25 11.163 0.303 0.263 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.237 0.222 0.230
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 0.230
27 11.167 0.317 0.252 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.230
28 11.166 0.316 0.252 1.980 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.233 0.226 0.230
29 11.163 0.303 0.263 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.237 0.222 0.230
30 11.166 0.316 0.252 1.980 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.233 0.226 0.231
37 11.156 0.302 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 0.225
39 11.159 0.304 0.255 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.227
41 11.156 0.302 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.225
43 11.156 0.299 0.258 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.230 0.232 0.227
45 11.160 0.304 0.256 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.232 0.233 0.225
47 11.159 0.304 0.255 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.231 0.232 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 0.006 0.236 0.229 0.226
50 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 0.236 0.229 0.227
51 11.161 0.304 0.256 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 11.162 0.305 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
53 11.162 0.304 0.256 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.226
54 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 0.236 0.229 0.227
61 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
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 0.229 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 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.227 0.230
69 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
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 0.244 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 11.191 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 11.207 0.476 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 11.206 0.476 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.224 0.168 0.229
89 11.207 0.476 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 11.207 0.476 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 0.476 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 6.802 1.865 -0.041 1.718 1.879 1.669 -0.088 -0.144 -0.085
0.007 0.005 0.005 0.006 0.006
8 6.799 1.862 -0.040 1.716 1.881 1.662 -0.087 -0.141 -0.083
0.007 0.005 0.005 0.006 0.006
9 6.715 1.839 -0.025 1.726 1.712 1.696 -0.087 -0.079 -0.095
0.006 0.003 0.007 0.005 0.006
10 6.802 1.864 -0.042 1.719 1.877 1.661 -0.087 -0.139 -0.082
0.008 0.005 0.005 0.006 0.006
11 6.802 1.866 -0.041 1.718 1.878 1.669 -0.088 -0.144 -0.085
0.007 0.005 0.005 0.006 0.006
12 6.799 1.862 -0.040 1.716 1.880 1.662 -0.087 -0.141 -0.083
0.007 0.005 0.005 0.006 0.006
14 6.840 1.869 -0.054 1.733 1.746 1.823 -0.094 -0.104 -0.119
0.010 0.008 0.007 0.009 0.007
16 6.821 1.870 -0.050 1.750 1.727 1.803 -0.102 -0.101 -0.112
0.009 0.006 0.006 0.008 0.007
18 6.820 1.869 -0.049 1.742 1.724 1.811 -0.099 -0.100 -0.113
0.009 0.006 0.006 0.008 0.006
20 6.822 1.870 -0.050 1.753 1.730 1.797 -0.103 -0.102 -0.110
0.009 0.006 0.006 0.008 0.007
22 6.841 1.870 -0.054 1.733 1.747 1.824 -0.094 -0.105 -0.119
0.010 0.008 0.007 0.009 0.007
24 6.822 1.870 -0.050 1.753 1.730 1.797 -0.103 -0.102 -0.110
0.009 0.006 0.006 0.008 0.007
31 6.841 1.858 -0.047 1.770 1.781 1.767 -0.106 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
32 6.841 1.857 -0.047 1.769 1.778 1.772 -0.106 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
33 6.842 1.858 -0.047 1.770 1.782 1.768 -0.106 -0.113 -0.107
0.008 0.007 0.007 0.008 0.006
34 6.843 1.857 -0.046 1.777 1.771 1.774 -0.109 -0.109 -0.109
0.008 0.007 0.007 0.008 0.006
35 6.841 1.858 -0.047 1.770 1.781 1.767 -0.106 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
36 6.843 1.857 -0.046 1.777 1.771 1.774 -0.109 -0.109 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.845 1.856 -0.046 1.765 1.772 1.786 -0.105 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
40 6.844 1.856 -0.046 1.767 1.773 1.782 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
42 6.845 1.856 -0.046 1.765 1.772 1.786 -0.105 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
44 6.844 1.856 -0.046 1.767 1.773 1.782 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
46 6.844 1.856 -0.046 1.764 1.772 1.786 -0.105 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
48 6.844 1.856 -0.046 1.767 1.773 1.782 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
55 6.844 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
56 6.845 1.855 -0.045 1.772 1.768 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 1.772 1.769 1.782 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.845 1.855 -0.045 1.773 1.768 1.784 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.844 1.855 -0.045 1.772 1.769 1.782 -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 1.768 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
62 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
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 1.768 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 6.844 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
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 1.876 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 -0.037 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 1.713 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 1.712 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 2.717 1.675 0.008 0.108 0.407 0.261 0.006 0.038 0.039
0.013 0.038 0.052 0.056 0.017
mulliken: Qtot = 867.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0464
* Maximum dynamic memory allocated = 870 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.99893376 0.66355613 0.37348597 1 1 Zn
0.49823627 0.66393137 0.37368181 1 2 Zn
0.99941748 0.32995418 0.37332200 1 3 Zn
0.47146748 0.33028245 0.36923031 1 4 Zn
0.99897489 0.99643703 0.37349914 1 5 Zn
0.49818898 0.99622277 0.37366659 1 6 Zn
0.67889277 0.66253452 0.37686175 2 7 O
0.17989942 0.66350841 0.37630665 2 8 O
0.68068413 0.33049508 0.38133523 2 9 O
0.18055490 0.33054589 0.37629253 2 10 O
0.67881869 0.99883852 0.37695922 2 11 O
0.17989121 0.99751672 0.37630932 2 12 O
0.23430212 0.16265418 0.34625690 1 13 Zn
0.43092273 0.15755073 0.34444478 2 14 O
0.73577246 0.83002263 0.34633187 1 15 Zn
0.93033808 0.83066509 0.34630662 2 16 O
0.23502593 0.83007005 0.34626005 1 17 Zn
0.43127472 0.83063925 0.34633902 2 18 O
0.73897823 0.50338437 0.34492656 1 19 Zn
0.93001856 0.49670421 0.34643033 2 20 O
0.23425006 0.49746102 0.34626280 1 21 Zn
0.43082101 0.50404239 0.34440757 2 22 O
0.73902754 0.15907642 0.34485550 1 23 Zn
0.93002196 0.16462759 0.34643073 2 24 O
0.49259671 0.16268779 0.28023580 1 25 Zn
0.99351612 0.83002515 0.28084563 1 26 Zn
0.49299338 0.83002901 0.28075946 1 27 Zn
0.99360864 0.49672321 0.28074252 1 28 Zn
0.49260495 0.49735889 0.28022197 1 29 Zn
0.99361489 0.16334356 0.28074448 1 30 Zn
0.18266775 0.16396699 0.28109568 2 31 O
0.68245133 0.83055011 0.28121143 2 32 O
0.18256260 0.83054130 0.28100856 2 33 O
0.68228252 0.49617142 0.28158828 2 34 O
0.18267409 0.49711128 0.28109878 2 35 O
0.68236945 0.16496857 0.28158409 2 36 O
0.24138137 0.99657564 0.25014796 1 37 Zn
0.43241138 0.99719701 0.25071722 2 38 O
0.74170350 0.66359497 0.24996410 1 39 Zn
0.93192678 0.66377604 0.25079346 2 40 O
0.24137948 0.66346058 0.25014592 1 41 Zn
0.43240954 0.66391012 0.25072375 2 42 O
0.74203642 0.33002786 0.24967294 1 43 Zn
0.93194660 0.33054607 0.25080664 2 44 O
0.24123874 0.33001394 0.25010860 1 45 Zn
0.43249832 0.33057418 0.25083190 2 46 O
0.74170666 0.99646524 0.24997072 1 47 Zn
0.93193468 0.99731837 0.25079312 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
0.61753897 0.32783833 0.43880693 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 -0.9814 D
Electric field for dipole correction = 0.000000 0.000000 0.000473 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.6789 -92229.1174 -92229.1325 0.1291 -3.5222
Dipole moment in unit cell = 0.0000 0.0000 30.7015 D
Electric field for dipole correction = -0.000000 -0.000000 -0.014797 Ry/Bohr/e
siesta: 2 -92365.7849 -92224.5538 -92224.5625 2.8544 -1.4651
Dipole moment in unit cell = -0.0000 -0.0000 -0.4851 D
Electric field for dipole correction = 0.000000 0.000000 0.000234 Ry/Bohr/e
siesta: 3 -92229.5593 -92229.1051 -92229.1711 0.1171 -3.4801
Dipole moment in unit cell = 0.0000 0.0000 1.9156 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000923 Ry/Bohr/e
siesta: 4 -92229.2707 -92229.0106 -92229.0193 0.0598 -3.4829
Dipole moment in unit cell = 0.0000 0.0000 1.6681 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000804 Ry/Bohr/e
siesta: 5 -92229.2707 -92229.0245 -92229.0378 0.0559 -3.4578
Dipole moment in unit cell = 0.0000 0.0000 1.4567 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000702 Ry/Bohr/e
siesta: 6 -92229.2717 -92229.0379 -92229.0495 0.0542 -3.4390
Dipole moment in unit cell = 0.0000 0.0000 1.3575 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000654 Ry/Bohr/e
siesta: 7 -92229.2348 -92229.0898 -92229.1003 0.0317 -3.3650
Dipole moment in unit cell = 0.0000 0.0000 1.3214 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000637 Ry/Bohr/e
siesta: 8 -92229.2347 -92229.0915 -92229.1069 0.0286 -3.3610
Dipole moment in unit cell = 0.0000 0.0000 2.0178 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000973 Ry/Bohr/e
siesta: 9 -92229.2200 -92229.0358 -92229.0506 0.0199 -3.4364
Dipole moment in unit cell = 0.0000 0.0000 1.5505 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000747 Ry/Bohr/e
siesta: 10 -92229.2232 -92229.0610 -92229.0751 0.0223 -3.3966
Dipole moment in unit cell = 0.0000 0.0000 1.4507 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000699 Ry/Bohr/e
siesta: 11 -92229.2226 -92229.0818 -92229.0921 0.0207 -3.3938
Dipole moment in unit cell = 0.0000 0.0000 1.4903 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000718 Ry/Bohr/e
siesta: 12 -92229.2127 -92229.1367 -92229.1470 0.0111 -3.4122
Dipole moment in unit cell = 0.0000 0.0000 1.4837 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000715 Ry/Bohr/e
siesta: 13 -92229.2123 -92229.1445 -92229.1572 0.0105 -3.4124
Dipole moment in unit cell = 0.0000 0.0000 1.5185 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000732 Ry/Bohr/e
siesta: 14 -92229.2119 -92229.1645 -92229.1773 0.0018 -3.4072
Dipole moment in unit cell = 0.0000 0.0000 1.5218 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000733 Ry/Bohr/e
siesta: 15 -92229.2119 -92229.1660 -92229.1782 0.0017 -3.4071
Dipole moment in unit cell = 0.0000 0.0000 1.5342 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000739 Ry/Bohr/e
siesta: 16 -92229.2118 -92229.1937 -92229.2060 0.0007 -3.4067
Dipole moment in unit cell = 0.0000 0.0000 1.5408 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000743 Ry/Bohr/e
siesta: 17 -92229.2117 -92229.1958 -92229.2082 0.0007 -3.4072
Dipole moment in unit cell = 0.0000 0.0000 1.5417 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000743 Ry/Bohr/e
siesta: 18 -92229.2117 -92229.2049 -92229.2172 0.0004 -3.4072
Dipole moment in unit cell = 0.0000 0.0000 1.5420 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000743 Ry/Bohr/e
siesta: E_KS(eV) = -92229.2051
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.909692 -7.787599 -1.002822
----------------------------------------
Max 1.387584
Res 0.368728 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.720675 constrained
Stress-tensor-Voigt (kbar): -33.04 -44.37 -29.42 -0.49 -0.36 -0.71
(Free)E + p*V (eV/cell) -92161.6418
Target enthalpy (eV/cell) -92229.2174
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 11.208 0.456 0.208 1.979 1.979 1.971 1.983 1.970 0.007
0.004 0.001 0.003 0.008 0.230 0.179 0.230
2 11.193 0.435 0.219 1.979 1.977 1.971 1.981 1.970 0.007
0.004 0.002 0.003 0.008 0.232 0.177 0.228
3 11.215 0.457 0.212 1.979 1.979 1.971 1.982 1.970 0.007
0.004 0.002 0.003 0.008 0.231 0.179 0.232
4 11.320 0.476 0.274 1.977 1.967 1.964 1.977 1.966 0.008
0.008 0.005 0.003 0.010 0.238 0.237 0.209
5 11.207 0.456 0.208 1.979 1.979 1.971 1.983 1.970 0.007
0.004 0.001 0.003 0.008 0.230 0.179 0.230
6 11.195 0.436 0.219 1.979 1.977 1.971 1.981 1.970 0.007
0.004 0.002 0.003 0.008 0.232 0.178 0.228
13 11.192 0.334 0.243 1.981 1.974 1.978 1.981 1.973 0.003
0.006 0.006 0.003 0.005 0.245 0.244 0.215
15 11.196 0.358 0.225 1.981 1.975 1.978 1.981 1.974 0.003
0.006 0.006 0.004 0.005 0.238 0.242 0.220
17 11.189 0.345 0.232 1.981 1.974 1.978 1.982 1.973 0.004
0.006 0.006 0.003 0.005 0.241 0.241 0.219
19 11.184 0.351 0.233 1.981 1.975 1.976 1.979 1.974 0.004
0.006 0.007 0.005 0.005 0.224 0.240 0.225
21 11.192 0.334 0.244 1.981 1.974 1.978 1.981 1.973 0.003
0.006 0.006 0.003 0.005 0.245 0.245 0.215
23 11.184 0.351 0.232 1.981 1.975 1.975 1.979 1.974 0.004
0.006 0.007 0.005 0.005 0.225 0.239 0.225
25 11.163 0.302 0.264 1.979 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.237 0.224 0.228
26 11.174 0.326 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 0.231
27 11.172 0.324 0.249 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.229
28 11.176 0.326 0.249 1.980 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.235 0.225 0.232
29 11.163 0.302 0.264 1.979 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.237 0.224 0.229
30 11.176 0.326 0.249 1.980 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.235 0.225 0.232
37 11.156 0.304 0.255 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.225
39 11.162 0.310 0.252 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.230 0.233 0.227
41 11.156 0.304 0.255 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.225
43 11.158 0.303 0.256 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.230 0.232 0.227
45 11.160 0.307 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.232 0.232 0.225
47 11.162 0.310 0.252 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.230 0.232 0.227
49 11.165 0.308 0.255 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.229 0.226
50 11.165 0.309 0.254 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.227
51 11.165 0.308 0.255 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.229 0.226
52 11.165 0.309 0.254 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.227
53 11.166 0.309 0.255 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.226
54 11.165 0.309 0.254 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.228 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 0.227 0.230
63 11.154 0.302 0.256 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 0.302 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 0.257 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 0.227 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 0.229 0.227 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 11.192 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
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 0.192 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 0.478 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 0.478 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 6.812 1.867 -0.043 1.715 1.881 1.679 -0.088 -0.144 -0.084
0.008 0.005 0.006 0.006 0.006
8 6.805 1.864 -0.041 1.712 1.882 1.667 -0.086 -0.141 -0.082
0.008 0.005 0.006 0.006 0.006
9 6.738 1.842 -0.029 1.730 1.749 1.693 -0.088 -0.094 -0.094
0.006 0.003 0.008 0.005 0.006
10 6.801 1.868 -0.044 1.713 1.879 1.661 -0.085 -0.140 -0.083
0.008 0.005 0.006 0.006 0.006
11 6.808 1.868 -0.043 1.715 1.879 1.676 -0.089 -0.144 -0.083
0.008 0.005 0.005 0.006 0.006
12 6.805 1.864 -0.041 1.712 1.882 1.667 -0.086 -0.141 -0.082
0.008 0.005 0.006 0.006 0.006
14 6.827 1.871 -0.052 1.723 1.743 1.819 -0.093 -0.103 -0.118
0.009 0.007 0.006 0.008 0.007
16 6.819 1.870 -0.049 1.739 1.734 1.801 -0.098 -0.101 -0.112
0.009 0.006 0.006 0.008 0.007
18 6.819 1.868 -0.048 1.740 1.727 1.807 -0.097 -0.100 -0.114
0.009 0.006 0.006 0.008 0.007
20 6.823 1.870 -0.051 1.746 1.742 1.793 -0.100 -0.104 -0.110
0.009 0.006 0.006 0.008 0.007
22 6.827 1.871 -0.052 1.724 1.742 1.819 -0.093 -0.103 -0.118
0.009 0.007 0.006 0.008 0.007
24 6.823 1.870 -0.051 1.746 1.742 1.793 -0.100 -0.104 -0.110
0.009 0.006 0.006 0.008 0.007
31 6.838 1.859 -0.047 1.771 1.778 1.765 -0.106 -0.112 -0.106
0.008 0.007 0.007 0.008 0.006
32 6.836 1.858 -0.046 1.767 1.775 1.770 -0.105 -0.111 -0.107
0.008 0.007 0.007 0.008 0.006
33 6.839 1.858 -0.047 1.770 1.780 1.766 -0.105 -0.113 -0.106
0.008 0.007 0.007 0.008 0.006
34 6.839 1.858 -0.046 1.778 1.763 1.774 -0.109 -0.108 -0.108
0.008 0.007 0.007 0.008 0.006
35 6.838 1.859 -0.047 1.771 1.779 1.765 -0.106 -0.112 -0.106
0.008 0.007 0.007 0.008 0.006
36 6.839 1.858 -0.046 1.778 1.763 1.775 -0.109 -0.108 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.846 1.856 -0.046 1.764 1.775 1.786 -0.105 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
40 6.843 1.856 -0.046 1.765 1.773 1.782 -0.105 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
42 6.846 1.856 -0.046 1.764 1.775 1.786 -0.105 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
44 6.843 1.856 -0.046 1.765 1.773 1.782 -0.105 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
46 6.844 1.856 -0.046 1.762 1.773 1.786 -0.104 -0.110 -0.111
0.009 0.007 0.006 0.009 0.006
48 6.843 1.856 -0.046 1.765 1.773 1.782 -0.105 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
55 6.843 1.855 -0.045 1.772 1.769 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 1.772 1.767 1.783 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.843 1.855 -0.045 1.772 1.769 1.781 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.845 1.855 -0.046 1.774 1.767 1.783 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.844 1.856 -0.045 1.772 1.769 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 1.772 1.767 1.783 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
62 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
64 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
66 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
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 1.772 -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 1.782 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 1.764 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 6.776 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 1.876 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 -0.037 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 -0.038 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 2.651 1.627 0.010 0.115 0.401 0.230 0.011 0.031 0.040
0.012 0.043 0.054 0.059 0.017
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 870 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
1.00024590 0.66276839 0.37256580 1 1 Zn
0.50056765 0.66378415 0.37299832 1 2 Zn
1.00001526 0.32924015 0.37232540 1 3 Zn
0.47027886 0.32946356 0.36972131 1 4 Zn
1.00031927 0.99590006 0.37259338 1 5 Zn
0.50052371 0.99524937 0.37297764 1 6 Zn
0.67844873 0.66231484 0.37792730 2 7 O
0.18083374 0.66274269 0.37707221 2 8 O
0.67803123 0.33009895 0.38466856 2 9 O
0.18278661 0.33010095 0.37706566 2 10 O
0.67832347 0.99837239 0.37809702 2 11 O
0.18081622 0.99731597 0.37707715 2 12 O
0.23068815 0.16116496 0.34718933 1 13 Zn
0.42892358 0.15048114 0.34417459 2 14 O
0.73301113 0.82942371 0.34765072 1 15 Zn
0.92946727 0.83031853 0.34730402 2 16 O
0.23226530 0.82947387 0.34728461 1 17 Zn
0.43040427 0.83026217 0.34730823 2 18 O
0.73785346 0.50495172 0.34571361 1 19 Zn
0.92970437 0.49627007 0.34748707 2 20 O
0.23057989 0.49772273 0.34720142 1 21 Zn
0.42870867 0.51076006 0.34408612 2 22 O
0.73791874 0.15858839 0.34559860 1 23 Zn
0.92971745 0.16440720 0.34748636 2 24 O
0.49358668 0.16159273 0.27967779 1 25 Zn
0.99442179 0.82939589 0.28082573 1 26 Zn
0.49383529 0.82940505 0.28068042 1 27 Zn
0.99445988 0.49606654 0.28071499 1 28 Zn
0.49360152 0.49718333 0.27964751 1 29 Zn
0.99447231 0.16275027 0.28071973 1 30 Zn
0.18376943 0.16358835 0.28133979 2 31 O
0.68314900 0.83009223 0.28142392 2 32 O
0.18348670 0.83008583 0.28117339 2 33 O
0.68263866 0.49544140 0.28178099 2 34 O
0.18378244 0.49658061 0.28134659 2 35 O
0.68280959 0.16486170 0.28177127 2 36 O
0.24173122 0.99584539 0.25015585 1 37 Zn
0.43274173 0.99671791 0.25102926 2 38 O
0.74211057 0.66283731 0.24992040 1 39 Zn
0.93216204 0.66331735 0.25112978 2 40 O
0.24172621 0.66289696 0.25015212 1 41 Zn
0.43273946 0.66349201 0.25104136 2 42 O
0.74268773 0.32938589 0.24948464 1 43 Zn
0.93226989 0.33009600 0.25113253 2 44 O
0.24148534 0.32935908 0.25007339 1 45 Zn
0.43283355 0.33015122 0.25123471 2 46 O
0.74211536 0.99595245 0.24993178 1 47 Zn
0.93217924 0.99686829 0.25112964 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
0.62690625 0.32779537 0.43869496 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 -0.6215 D
Electric field for dipole correction = 0.000000 0.000000 0.000300 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.4691 -92229.2117 -92229.2240 0.1298 -3.5115
Dipole moment in unit cell = 0.0000 0.0000 22.6230 D
Electric field for dipole correction = -0.000000 -0.000000 -0.010904 Ry/Bohr/e
siesta: 2 -92293.0337 -92226.5487 -92226.5574 2.7299 -2.0694
Dipole moment in unit cell = -0.0000 -0.0000 -0.2001 D
Electric field for dipole correction = 0.000000 0.000000 0.000096 Ry/Bohr/e
siesta: 3 -92229.3885 -92229.2040 -92229.2594 0.1280 -3.4824
Dipole moment in unit cell = 0.0000 0.0000 1.5735 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000758 Ry/Bohr/e
siesta: 4 -92229.2104 -92229.1496 -92229.1582 0.1199 -3.4622
Dipole moment in unit cell = 0.0000 0.0000 1.4027 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000676 Ry/Bohr/e
siesta: 5 -92229.2103 -92229.1568 -92229.1663 0.1188 -3.4516
Dipole moment in unit cell = 0.0000 0.0000 0.5520 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e
siesta: 6 -92229.2043 -92229.1856 -92229.1948 0.0771 -3.3854
Dipole moment in unit cell = 0.0000 0.0000 1.5760 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000760 Ry/Bohr/e
siesta: 7 -92229.1710 -92229.1272 -92229.1362 0.0529 -3.3754
Dipole moment in unit cell = 0.0000 0.0000 1.1457 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000552 Ry/Bohr/e
siesta: 8 -92229.1761 -92229.1423 -92229.1546 0.0461 -3.3485
Dipole moment in unit cell = 0.0000 0.0000 1.4756 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000711 Ry/Bohr/e
siesta: 9 -92229.1552 -92229.1040 -92229.1145 0.0252 -3.3932
Dipole moment in unit cell = 0.0000 0.0000 1.4487 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000698 Ry/Bohr/e
siesta: 10 -92229.1588 -92229.0927 -92229.1025 0.0137 -3.3997
Dipole moment in unit cell = 0.0000 0.0000 1.3599 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000655 Ry/Bohr/e
siesta: 11 -92229.1535 -92229.1050 -92229.1145 0.0067 -3.4005
Dipole moment in unit cell = 0.0000 0.0000 1.3481 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000650 Ry/Bohr/e
siesta: 12 -92229.1530 -92229.1101 -92229.1197 0.0080 -3.4036
Dipole moment in unit cell = 0.0000 0.0000 1.3707 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000661 Ry/Bohr/e
siesta: 13 -92229.1521 -92229.1267 -92229.1366 0.0017 -3.4017
Dipole moment in unit cell = 0.0000 0.0000 1.3948 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000672 Ry/Bohr/e
siesta: 14 -92229.1520 -92229.1273 -92229.1372 0.0015 -3.4025
Dipole moment in unit cell = 0.0000 0.0000 1.4208 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000685 Ry/Bohr/e
siesta: 15 -92229.1518 -92229.1381 -92229.1480 0.0016 -3.4028
Dipole moment in unit cell = 0.0000 0.0000 1.4041 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000677 Ry/Bohr/e
siesta: 16 -92229.1519 -92229.1422 -92229.1522 0.0010 -3.4018
Dipole moment in unit cell = 0.0000 0.0000 1.4033 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000676 Ry/Bohr/e
siesta: 17 -92229.1519 -92229.1474 -92229.1573 0.0003 -3.4016
Dipole moment in unit cell = 0.0000 0.0000 1.4069 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000678 Ry/Bohr/e
siesta: E_KS(eV) = -92229.1483
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.370982 -7.164230 0.490122
----------------------------------------
Max 1.704767
Res 0.429558 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.704767 constrained
Stress-tensor-Voigt (kbar): -34.11 -45.79 -29.44 -0.69 -0.55 -0.27
(Free)E + p*V (eV/cell) -92159.9987
Target enthalpy (eV/cell) -92229.1582
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 11.205 0.447 0.214 1.979 1.979 1.970 1.983 1.970 0.007
0.004 0.001 0.003 0.008 0.231 0.180 0.230
2 11.177 0.409 0.232 1.978 1.977 1.970 1.979 1.970 0.007
0.003 0.002 0.003 0.008 0.235 0.179 0.225
3 11.215 0.453 0.216 1.978 1.979 1.970 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.232 0.180 0.232
4 11.357 0.556 0.232 1.979 1.971 1.968 1.979 1.969 0.008
0.008 0.005 0.003 0.010 0.242 0.225 0.203
5 11.203 0.447 0.214 1.979 1.979 1.969 1.983 1.970 0.007
0.004 0.001 0.003 0.008 0.230 0.180 0.229
6 11.181 0.411 0.232 1.978 1.977 1.970 1.979 1.969 0.007
0.003 0.002 0.003 0.008 0.235 0.181 0.226
13 11.189 0.325 0.251 1.981 1.972 1.978 1.982 1.971 0.003
0.006 0.006 0.003 0.005 0.244 0.244 0.217
15 11.199 0.360 0.226 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.006 0.004 0.005 0.237 0.242 0.221
17 11.187 0.343 0.235 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.006 0.003 0.005 0.238 0.240 0.220
19 11.192 0.366 0.229 1.981 1.975 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.005 0.220 0.240 0.225
21 11.189 0.324 0.251 1.981 1.972 1.978 1.982 1.971 0.003
0.006 0.006 0.003 0.005 0.244 0.244 0.217
23 11.193 0.370 0.226 1.981 1.975 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.005 0.221 0.239 0.225
25 11.163 0.302 0.265 1.978 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.237 0.226 0.227
26 11.182 0.335 0.245 1.979 1.974 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.235 0.226 0.231
27 11.178 0.330 0.247 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.007 0.234 0.228 0.229
28 11.185 0.336 0.246 1.979 1.974 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.236 0.224 0.233
29 11.163 0.301 0.265 1.978 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.237 0.226 0.227
30 11.185 0.335 0.246 1.979 1.974 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.236 0.224 0.233
37 11.157 0.307 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.230 0.225
39 11.166 0.316 0.249 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.230 0.233 0.227
41 11.157 0.307 0.253 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.230 0.225
43 11.160 0.308 0.254 1.980 1.976 1.975 1.979 1.975 0.004
0.005 0.005 0.004 0.005 0.229 0.233 0.226
45 11.161 0.310 0.253 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.231 0.225
47 11.165 0.316 0.249 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.006 0.004 0.005 0.230 0.232 0.227
49 11.168 0.311 0.254 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.229 0.226
50 11.168 0.314 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.227
51 11.168 0.311 0.254 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.229 0.226
52 11.168 0.313 0.253 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
53 11.170 0.313 0.253 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.228 0.226
54 11.168 0.314 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.227
61 11.155 0.304 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
63 11.155 0.304 0.256 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
65 11.155 0.304 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
67 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
69 11.155 0.304 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
71 11.155 0.303 0.257 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 0.249 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 0.338 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
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 0.480 0.191 1.981 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 0.479 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 6.820 1.868 -0.045 1.712 1.881 1.687 -0.088 -0.145 -0.083
0.008 0.006 0.006 0.007 0.006
8 6.809 1.867 -0.043 1.707 1.881 1.672 -0.084 -0.141 -0.082
0.008 0.006 0.006 0.006 0.006
9 6.788 1.859 -0.040 1.736 1.819 1.690 -0.088 -0.123 -0.093
0.005 0.004 0.008 0.005 0.006
10 6.799 1.873 -0.046 1.705 1.880 1.661 -0.083 -0.140 -0.084
0.008 0.006 0.006 0.006 0.006
11 6.813 1.870 -0.045 1.711 1.879 1.682 -0.089 -0.144 -0.082
0.008 0.006 0.006 0.007 0.006
12 6.809 1.866 -0.043 1.707 1.881 1.672 -0.084 -0.141 -0.082
0.008 0.006 0.006 0.006 0.006
14 6.813 1.871 -0.050 1.712 1.739 1.813 -0.091 -0.101 -0.116
0.009 0.007 0.006 0.008 0.007
16 6.816 1.870 -0.049 1.728 1.742 1.798 -0.094 -0.102 -0.112
0.009 0.006 0.006 0.008 0.007
18 6.817 1.868 -0.047 1.738 1.731 1.800 -0.094 -0.101 -0.114
0.009 0.006 0.006 0.008 0.007
20 6.823 1.871 -0.051 1.738 1.753 1.788 -0.097 -0.105 -0.110
0.009 0.007 0.006 0.008 0.007
22 6.812 1.871 -0.050 1.712 1.737 1.812 -0.092 -0.100 -0.115
0.009 0.007 0.006 0.008 0.007
24 6.823 1.871 -0.051 1.738 1.753 1.788 -0.097 -0.105 -0.110
0.009 0.007 0.006 0.008 0.007
31 6.835 1.860 -0.047 1.771 1.776 1.762 -0.106 -0.112 -0.105
0.008 0.007 0.007 0.008 0.006
32 6.831 1.858 -0.046 1.765 1.771 1.768 -0.105 -0.111 -0.106
0.008 0.007 0.006 0.008 0.006
33 6.836 1.859 -0.047 1.769 1.778 1.763 -0.105 -0.113 -0.105
0.008 0.007 0.007 0.008 0.006
34 6.834 1.859 -0.046 1.779 1.754 1.774 -0.108 -0.106 -0.107
0.008 0.007 0.007 0.008 0.006
35 6.835 1.860 -0.047 1.771 1.776 1.762 -0.105 -0.112 -0.105
0.008 0.007 0.007 0.008 0.006
36 6.835 1.859 -0.046 1.780 1.754 1.775 -0.109 -0.106 -0.107
0.008 0.007 0.007 0.008 0.006
38 6.848 1.856 -0.047 1.763 1.778 1.786 -0.104 -0.110 -0.112
0.009 0.007 0.007 0.009 0.006
40 6.841 1.857 -0.046 1.764 1.772 1.782 -0.105 -0.109 -0.109
0.008 0.007 0.006 0.009 0.006
42 6.848 1.856 -0.047 1.763 1.778 1.786 -0.104 -0.110 -0.112
0.009 0.007 0.007 0.009 0.006
44 6.842 1.857 -0.046 1.764 1.772 1.782 -0.105 -0.110 -0.109
0.009 0.007 0.006 0.009 0.006
46 6.843 1.856 -0.046 1.760 1.775 1.786 -0.103 -0.110 -0.111
0.009 0.007 0.006 0.009 0.006
48 6.841 1.857 -0.046 1.764 1.772 1.782 -0.105 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
55 6.843 1.856 -0.045 1.772 1.768 1.780 -0.107 -0.108 -0.109
0.009 0.007 0.007 0.008 0.006
56 6.843 1.856 -0.046 1.773 1.766 1.783 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.843 1.856 -0.045 1.772 1.768 1.780 -0.107 -0.108 -0.109
0.009 0.007 0.007 0.008 0.006
58 6.845 1.856 -0.046 1.775 1.766 1.783 -0.109 -0.107 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.843 1.856 -0.046 1.773 1.768 1.780 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.843 1.856 -0.046 1.773 1.766 1.783 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
62 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
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 6.843 1.858 -0.047 1.767 1.782 1.772 -0.105 -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 1.772 -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 1.781 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 1.772 -0.105 -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 1.763 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 1.869 -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 1.721 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 -0.037 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 -0.037 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 2.559 1.569 0.014 0.123 0.393 0.200 0.018 0.015 0.038
0.011 0.048 0.053 0.061 0.016
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 870 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
0.99947919 0.66322868 0.37310347 1 1 Zn
0.49920538 0.66387018 0.37339770 1 2 Zn
0.99966596 0.32965737 0.37290773 1 3 Zn
0.47097339 0.32994206 0.36943441 1 4 Zn
0.99953372 0.99621382 0.37312263 1 5 Zn
0.49915948 0.99581815 0.37338020 1 6 Zn
0.67870819 0.66244320 0.37730468 2 7 O
0.18028780 0.66319012 0.37662488 2 8 O
0.67958137 0.33033041 0.38272083 2 9 O
0.18148258 0.33036094 0.37661390 2 10 O
0.67861284 0.99864476 0.37743218 2 11 O
0.18027572 0.99743328 0.37662849 2 12 O
0.23279986 0.16203514 0.34664449 1 13 Zn
0.43009172 0.15461203 0.34433246 2 14 O
0.73462463 0.82977367 0.34688009 1 15 Zn
0.92997610 0.83052103 0.34672122 2 16 O
0.23387839 0.82982223 0.34668594 1 17 Zn
0.43091289 0.83048251 0.34674190 2 18 O
0.73851068 0.50403589 0.34525372 1 19 Zn
0.92988795 0.49652375 0.34686960 2 20 O
0.23272444 0.49756981 0.34665297 1 21 Zn
0.42994295 0.50683480 0.34427395 2 22 O
0.73856664 0.15887356 0.34516439 1 23 Zn
0.92989538 0.16453598 0.34686953 2 24 O
0.49300822 0.16223259 0.28000385 1 25 Zn
0.99389259 0.82976358 0.28083736 1 26 Zn
0.49334335 0.82976964 0.28072661 1 27 Zn
0.99396248 0.49645024 0.28073108 1 28 Zn
0.49301921 0.49728591 0.27998318 1 29 Zn
0.99397130 0.16309694 0.28073419 1 30 Zn
0.18312569 0.16380960 0.28119715 2 31 O
0.68274134 0.83035978 0.28129976 2 32 O
0.18294673 0.83035197 0.28107707 2 33 O
0.68243056 0.49586797 0.28166839 2 34 O
0.18313481 0.49689069 0.28120179 2 35 O
0.68255241 0.16492415 0.28166189 2 36 O
0.24152679 0.99627209 0.25015124 1 37 Zn
0.43254870 0.99699786 0.25084693 2 38 O
0.74187271 0.66328003 0.24994593 1 39 Zn
0.93202457 0.66358537 0.25093326 2 40 O
0.24152361 0.66322630 0.25014849 1 41 Zn
0.43254668 0.66373632 0.25085577 2 42 O
0.74230716 0.32976101 0.24959466 1 43 Zn
0.93208099 0.33035899 0.25094211 2 44 O
0.24134125 0.32974173 0.25009396 1 45 Zn
0.43263767 0.33039836 0.25099934 2 46 O
0.74187655 0.99625208 0.24995453 1 47 Zn
0.93203634 0.99713128 0.25093300 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
0.62143277 0.32782047 0.43876039 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 3.0121 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001452 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.4263 -92229.1479 -92229.1578 0.1082 -3.5753
Dipole moment in unit cell = -0.0000 -0.0000 -14.6753 D
Electric field for dipole correction = 0.000000 0.000000 0.007073 Ry/Bohr/e
siesta: 2 -92244.7873 -92227.6850 -92227.7095 1.3478 -3.8859
Dipole moment in unit cell = 0.0000 0.0000 2.4449 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001178 Ry/Bohr/e
siesta: 3 -92229.3499 -92229.1508 -92229.2720 0.0869 -3.4803
Dipole moment in unit cell = 0.0000 0.0000 1.2349 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000595 Ry/Bohr/e
siesta: 4 -92229.3085 -92229.1441 -92229.1636 0.0814 -3.3695
Dipole moment in unit cell = 0.0000 0.0000 1.4307 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000690 Ry/Bohr/e
siesta: 5 -92229.3022 -92229.1476 -92229.1573 0.0809 -3.3762
Dipole moment in unit cell = 0.0000 0.0000 1.6739 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000807 Ry/Bohr/e
siesta: 6 -92229.2975 -92229.1549 -92229.1651 0.0768 -3.3949
Dipole moment in unit cell = 0.0000 0.0000 1.5694 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000756 Ry/Bohr/e
siesta: 7 -92229.2922 -92229.2023 -92229.2138 0.0276 -3.4456
Dipole moment in unit cell = 0.0000 0.0000 1.4323 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000690 Ry/Bohr/e
siesta: 8 -92229.2914 -92229.2024 -92229.2142 0.0188 -3.4319
Dipole moment in unit cell = 0.0000 0.0000 1.4839 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000715 Ry/Bohr/e
siesta: 9 -92229.2819 -92229.2416 -92229.2524 0.0088 -3.4078
Dipole moment in unit cell = 0.0000 0.0000 1.4995 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000723 Ry/Bohr/e
siesta: 10 -92229.2821 -92229.2450 -92229.2570 0.0077 -3.4073
Dipole moment in unit cell = 0.0000 0.0000 1.5343 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000739 Ry/Bohr/e
siesta: 11 -92229.2801 -92229.2627 -92229.2748 0.0058 -3.4029
Dipole moment in unit cell = 0.0000 0.0000 1.5533 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000749 Ry/Bohr/e
siesta: 12 -92229.2800 -92229.2635 -92229.2746 0.0042 -3.4048
Dipole moment in unit cell = 0.0000 0.0000 1.5037 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000725 Ry/Bohr/e
siesta: 13 -92229.2798 -92229.2688 -92229.2800 0.0012 -3.4027
Dipole moment in unit cell = 0.0000 0.0000 1.5001 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000723 Ry/Bohr/e
siesta: 14 -92229.2799 -92229.2692 -92229.2805 0.0010 -3.4027
Dipole moment in unit cell = 0.0000 0.0000 1.4999 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000723 Ry/Bohr/e
siesta: 15 -92229.2798 -92229.2743 -92229.2856 0.0005 -3.4035
Dipole moment in unit cell = 0.0000 0.0000 1.4990 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000722 Ry/Bohr/e
siesta: 16 -92229.2799 -92229.2748 -92229.2860 0.0005 -3.4035
Dipole moment in unit cell = 0.0000 0.0000 1.4964 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000721 Ry/Bohr/e
siesta: E_KS(eV) = -92229.2768
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.459914 -7.711893 -0.489644
----------------------------------------
Max 1.385739
Res 0.373874 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.916249 constrained
Stress-tensor-Voigt (kbar): -33.37 -44.88 -29.24 -0.58 -0.47 -0.53
(Free)E + p*V (eV/cell) -92161.3007
Target enthalpy (eV/cell) -92229.2880
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 0.452 0.211 1.979 1.979 1.970 1.983 1.970 0.007
0.004 0.001 0.003 0.008 0.230 0.179 0.230
2 11.186 0.424 0.224 1.979 1.977 1.971 1.980 1.970 0.007
0.004 0.002 0.003 0.008 0.233 0.178 0.227
3 11.215 0.455 0.214 1.979 1.979 1.971 1.982 1.970 0.007
0.004 0.001 0.003 0.008 0.231 0.180 0.232
4 11.336 0.509 0.256 1.978 1.969 1.966 1.978 1.967 0.008
0.008 0.005 0.003 0.010 0.240 0.232 0.206
5 11.205 0.452 0.211 1.979 1.979 1.970 1.983 1.970 0.007
0.004 0.001 0.003 0.008 0.230 0.179 0.230
6 11.189 0.425 0.224 1.979 1.977 1.971 1.980 1.970 0.007
0.004 0.002 0.003 0.008 0.233 0.179 0.227
13 11.191 0.330 0.246 1.981 1.973 1.978 1.982 1.972 0.003
0.006 0.006 0.003 0.005 0.245 0.244 0.216
15 11.197 0.359 0.225 1.981 1.974 1.978 1.982 1.973 0.003
0.006 0.006 0.004 0.005 0.238 0.242 0.221
17 11.188 0.344 0.233 1.981 1.973 1.978 1.982 1.972 0.004
0.006 0.006 0.003 0.005 0.240 0.241 0.219
19 11.187 0.357 0.231 1.981 1.975 1.975 1.979 1.974 0.004
0.006 0.007 0.005 0.005 0.223 0.240 0.225
21 11.191 0.330 0.247 1.981 1.973 1.978 1.982 1.972 0.003
0.006 0.006 0.003 0.005 0.245 0.244 0.216
23 11.188 0.359 0.229 1.981 1.975 1.975 1.979 1.975 0.004
0.006 0.007 0.005 0.005 0.223 0.239 0.225
25 11.162 0.302 0.264 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.237 0.225 0.228
26 11.177 0.330 0.246 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.234 0.226 0.231
27 11.175 0.326 0.248 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.229
28 11.180 0.330 0.247 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.235 0.224 0.232
29 11.163 0.301 0.265 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.237 0.225 0.228
30 11.179 0.330 0.248 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.235 0.224 0.232
37 11.157 0.306 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.230 0.225
39 11.164 0.313 0.251 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.230 0.233 0.227
41 11.156 0.306 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.230 0.225
43 11.158 0.305 0.255 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.230 0.233 0.227
45 11.160 0.308 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.232 0.232 0.225
47 11.163 0.313 0.251 1.980 1.976 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.230 0.232 0.227
49 11.166 0.309 0.255 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.229 0.226
50 11.166 0.311 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.227
51 11.166 0.309 0.255 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.229 0.226
52 11.166 0.311 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.227
53 11.167 0.310 0.254 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.228 0.226
54 11.166 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 0.228 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 0.229 0.228 0.230
63 11.154 0.303 0.256 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 0.303 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
67 11.154 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
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 0.229 0.228 0.230
71 11.154 0.302 0.257 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 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 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 0.478 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 0.479 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 0.478 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 6.816 1.867 -0.044 1.714 1.881 1.683 -0.088 -0.144 -0.084
0.008 0.006 0.006 0.006 0.006
8 6.807 1.865 -0.042 1.710 1.882 1.670 -0.085 -0.141 -0.082
0.008 0.006 0.006 0.006 0.006
9 6.755 1.847 -0.033 1.733 1.774 1.692 -0.088 -0.104 -0.094
0.006 0.003 0.008 0.005 0.006
10 6.801 1.870 -0.045 1.710 1.880 1.661 -0.084 -0.140 -0.083
0.008 0.006 0.006 0.006 0.006
11 6.811 1.868 -0.044 1.713 1.879 1.679 -0.089 -0.144 -0.083
0.008 0.005 0.006 0.006 0.006
12 6.807 1.865 -0.042 1.710 1.882 1.670 -0.085 -0.141 -0.082
0.008 0.006 0.006 0.006 0.006
14 6.822 1.871 -0.051 1.719 1.741 1.816 -0.093 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.818 1.870 -0.049 1.735 1.737 1.800 -0.097 -0.102 -0.112
0.009 0.006 0.006 0.008 0.007
18 6.818 1.868 -0.048 1.739 1.729 1.804 -0.096 -0.100 -0.114
0.009 0.006 0.006 0.008 0.007
20 6.823 1.870 -0.051 1.743 1.747 1.791 -0.099 -0.104 -0.110
0.009 0.007 0.006 0.008 0.007
22 6.821 1.871 -0.051 1.719 1.740 1.816 -0.093 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.823 1.870 -0.051 1.743 1.747 1.791 -0.099 -0.104 -0.110
0.009 0.007 0.006 0.008 0.007
31 6.837 1.859 -0.047 1.771 1.777 1.764 -0.106 -0.112 -0.106
0.008 0.007 0.007 0.008 0.006
32 6.834 1.858 -0.046 1.766 1.773 1.769 -0.105 -0.111 -0.106
0.008 0.007 0.006 0.008 0.006
33 6.838 1.859 -0.047 1.770 1.780 1.764 -0.105 -0.113 -0.106
0.008 0.007 0.007 0.008 0.006
34 6.837 1.858 -0.046 1.779 1.759 1.774 -0.109 -0.107 -0.107
0.008 0.007 0.007 0.008 0.006
35 6.837 1.859 -0.047 1.771 1.777 1.764 -0.106 -0.112 -0.106
0.008 0.007 0.007 0.008 0.006
36 6.838 1.858 -0.046 1.779 1.759 1.775 -0.109 -0.107 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.847 1.856 -0.046 1.764 1.776 1.786 -0.105 -0.109 -0.112
0.009 0.007 0.007 0.009 0.006
40 6.842 1.857 -0.046 1.765 1.772 1.782 -0.105 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
42 6.847 1.856 -0.046 1.764 1.776 1.786 -0.105 -0.109 -0.112
0.009 0.007 0.007 0.009 0.006
44 6.843 1.857 -0.046 1.765 1.773 1.782 -0.105 -0.109 -0.109
0.009 0.007 0.006 0.009 0.006
46 6.844 1.856 -0.046 1.761 1.774 1.786 -0.104 -0.110 -0.111
0.009 0.007 0.006 0.009 0.006
48 6.842 1.857 -0.046 1.765 1.772 1.782 -0.105 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
55 6.843 1.856 -0.045 1.772 1.769 1.780 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
56 6.844 1.856 -0.046 1.773 1.766 1.783 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.843 1.856 -0.045 1.772 1.769 1.780 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.845 1.856 -0.046 1.774 1.767 1.783 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.843 1.856 -0.046 1.772 1.768 1.781 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.844 1.856 -0.046 1.773 1.766 1.783 -0.108 -0.107 -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 -0.105 -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 6.843 1.858 -0.047 1.767 1.782 1.772 -0.105 -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 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
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 -0.051 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 1.764 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 -0.037 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 -0.037 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 -0.037 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 2.615 1.604 0.011 0.118 0.398 0.217 0.014 0.025 0.040
0.012 0.045 0.054 0.060 0.017
mulliken: Qtot = 867.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0615
* Maximum dynamic memory allocated = 870 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
0.99992866 0.66316474 0.37265474 1 1 Zn
0.49780843 0.66739797 0.37334191 1 2 Zn
1.00166430 0.32919298 0.37275348 1 3 Zn
0.47045648 0.32968500 0.37089400 1 4 Zn
0.99978333 0.99499126 0.37265472 1 5 Zn
0.49800995 0.99128071 0.37329309 1 6 Zn
0.68360225 0.66242928 0.38009597 2 7 O
0.18234790 0.66322976 0.37911021 2 8 O
0.67720734 0.33008028 0.38483186 2 9 O
0.18630680 0.32917315 0.37883004 2 10 O
0.68420811 0.99843977 0.37970345 2 11 O
0.18240705 0.99519683 0.37914248 2 12 O
0.23404560 0.16079389 0.34652799 1 13 Zn
0.42508030 0.15528251 0.34391496 2 14 O
0.73411327 0.82969271 0.34798945 1 15 Zn
0.92599798 0.82871882 0.34698276 2 16 O
0.23658298 0.82886153 0.34709613 1 17 Zn
0.42715794 0.82884058 0.34692276 2 18 O
0.73556854 0.50279917 0.34643283 1 19 Zn
0.92704395 0.49466706 0.34723052 2 20 O
0.23399406 0.49765721 0.34653948 1 21 Zn
0.42474463 0.50253896 0.34378552 2 22 O
0.73503955 0.16067652 0.34670007 1 23 Zn
0.92713654 0.16276257 0.34718377 2 24 O
0.49454420 0.16172035 0.27992784 1 25 Zn
0.99411648 0.82883409 0.28175376 1 26 Zn
0.49358112 0.82884762 0.28183096 1 27 Zn
0.99478903 0.49555986 0.28135357 1 28 Zn
0.49442324 0.49650428 0.27989726 1 29 Zn
0.99476983 0.16213294 0.28136166 1 30 Zn
0.18454009 0.16264964 0.28241416 2 31 O
0.68504023 0.82910079 0.28283341 2 32 O
0.18460217 0.82912106 0.28241929 2 33 O
0.68486112 0.49421730 0.28304794 2 34 O
0.18449325 0.49561352 0.28240664 2 35 O
0.68499348 0.16443208 0.28301061 2 36 O
0.24325988 0.99536153 0.25025139 1 37 Zn
0.43265605 0.99426968 0.25062613 2 38 O
0.74302213 0.66199630 0.24996083 1 39 Zn
0.93268180 0.66223574 0.25136821 2 40 O
0.24327133 0.66200450 0.25028363 1 41 Zn
0.43267265 0.66398830 0.25063311 2 42 O
0.74408248 0.32881065 0.24916030 1 43 Zn
0.93308189 0.32915813 0.25136340 2 44 O
0.24279665 0.32864523 0.25010761 1 45 Zn
0.43280838 0.32911006 0.25115762 2 46 O
0.74307438 0.99529281 0.25000345 1 47 Zn
0.93271227 0.99606900 0.25136753 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
0.63104816 0.32770494 0.43891874 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 0.6725 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.8309 -92228.4394 -92228.4505 0.1169 -3.5193
Dipole moment in unit cell = 0.0000 0.0000 4.6511 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002242 Ry/Bohr/e
siesta: 2 -92231.4066 -92229.0960 -92229.1047 0.3125 -4.0433
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: 3 -92229.6508 -92228.7770 -92228.8208 0.0833 -3.4859
Dipole moment in unit cell = 0.0000 0.0000 1.6555 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000798 Ry/Bohr/e
siesta: 4 -92229.6476 -92228.7835 -92228.7956 0.0824 -3.4817
Dipole moment in unit cell = 0.0000 0.0000 0.8552 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e
siesta: 5 -92229.6305 -92229.0388 -92229.0506 0.0461 -3.3993
Dipole moment in unit cell = 0.0000 0.0000 0.8560 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e
siesta: 6 -92229.6303 -92229.0388 -92229.0494 0.0461 -3.3995
Dipole moment in unit cell = 0.0000 0.0000 1.2438 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000599 Ry/Bohr/e
siesta: 7 -92229.6075 -92229.3547 -92229.3653 0.0194 -3.4600
Dipole moment in unit cell = 0.0000 0.0000 1.1210 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000540 Ry/Bohr/e
siesta: 8 -92229.6075 -92229.3676 -92229.3773 0.0174 -3.4526
Dipole moment in unit cell = 0.0000 0.0000 1.1072 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e
siesta: 9 -92229.5981 -92229.5342 -92229.5437 0.0076 -3.4500
Dipole moment in unit cell = 0.0000 0.0000 1.0598 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000511 Ry/Bohr/e
siesta: 10 -92229.5984 -92229.5485 -92229.5581 0.0063 -3.4489
Dipole moment in unit cell = 0.0000 0.0000 1.1687 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e
siesta: 11 -92229.5970 -92229.5653 -92229.5748 0.0048 -3.4529
Dipole moment in unit cell = 0.0000 0.0000 1.0923 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000526 Ry/Bohr/e
siesta: 12 -92229.5968 -92229.5725 -92229.5822 0.0029 -3.4482
Dipole moment in unit cell = 0.0000 0.0000 1.0422 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000502 Ry/Bohr/e
siesta: 13 -92229.5967 -92229.5800 -92229.5896 0.0015 -3.4462
Dipole moment in unit cell = 0.0000 0.0000 1.0680 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000515 Ry/Bohr/e
siesta: 14 -92229.5966 -92229.5855 -92229.5950 0.0011 -3.4479
Dipole moment in unit cell = 0.0000 0.0000 1.0699 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000516 Ry/Bohr/e
siesta: 15 -92229.5965 -92229.5869 -92229.5964 0.0011 -3.4478
Dipole moment in unit cell = 0.0000 0.0000 1.0726 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000517 Ry/Bohr/e
siesta: 16 -92229.5966 -92229.5912 -92229.6008 0.0003 -3.4482
Dipole moment in unit cell = 0.0000 0.0000 1.0734 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000517 Ry/Bohr/e
siesta: E_KS(eV) = -92229.5915
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.769627 -5.657354 0.377987
----------------------------------------
Max 1.832727
Res 0.400255 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.832727 constrained
Stress-tensor-Voigt (kbar): -30.77 -40.17 -29.61 0.02 -0.10 0.11
(Free)E + p*V (eV/cell) -92166.0066
Target enthalpy (eV/cell) -92229.6010
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 11.215 0.463 0.208 1.979 1.980 1.971 1.982 1.970 0.008
0.004 0.001 0.003 0.008 0.230 0.178 0.229
2 11.215 0.467 0.210 1.979 1.979 1.974 1.981 1.972 0.007
0.003 0.002 0.003 0.008 0.232 0.174 0.225
3 11.234 0.477 0.208 1.979 1.980 1.972 1.981 1.971 0.008
0.004 0.002 0.002 0.008 0.232 0.179 0.233
4 11.332 0.534 0.234 1.978 1.970 1.968 1.978 1.970 0.008
0.008 0.005 0.003 0.010 0.243 0.224 0.201
5 11.214 0.464 0.208 1.979 1.980 1.971 1.982 1.971 0.008
0.003 0.001 0.003 0.008 0.230 0.178 0.229
6 11.217 0.468 0.209 1.979 1.979 1.974 1.981 1.973 0.007
0.003 0.002 0.003 0.008 0.232 0.174 0.226
13 11.193 0.326 0.248 1.982 1.973 1.976 1.981 1.972 0.002
0.006 0.006 0.003 0.005 0.247 0.243 0.220
15 11.195 0.345 0.235 1.982 1.973 1.977 1.982 1.972 0.003
0.006 0.006 0.004 0.005 0.238 0.242 0.225
17 11.190 0.334 0.240 1.982 1.974 1.977 1.981 1.973 0.003
0.006 0.006 0.003 0.005 0.244 0.243 0.219
19 11.187 0.356 0.234 1.982 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.221 0.239 0.226
21 11.192 0.325 0.249 1.982 1.973 1.976 1.981 1.972 0.002
0.006 0.006 0.003 0.005 0.247 0.244 0.220
23 11.185 0.354 0.233 1.982 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.222 0.239 0.226
25 11.175 0.323 0.253 1.979 1.975 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.236 0.226 0.228
26 11.183 0.339 0.241 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.005 0.006 0.234 0.227 0.230
27 11.180 0.334 0.245 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.224 0.230
28 11.183 0.336 0.244 1.979 1.974 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.236 0.225 0.231
29 11.174 0.322 0.254 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.226 0.228
30 11.182 0.336 0.244 1.979 1.974 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.235 0.226 0.231
37 11.164 0.319 0.248 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.231 0.231 0.225
39 11.172 0.330 0.242 1.981 1.976 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.232 0.228
41 11.164 0.319 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.231 0.231 0.225
43 11.165 0.317 0.249 1.981 1.976 1.975 1.979 1.975 0.004
0.005 0.006 0.005 0.005 0.229 0.232 0.228
45 11.165 0.318 0.249 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 11.172 0.331 0.241 1.981 1.975 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.228
49 11.165 0.309 0.255 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 0.317 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 0.227
51 11.165 0.309 0.255 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 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.227
53 11.170 0.313 0.253 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.228 0.226
54 11.169 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 0.227
61 11.155 0.305 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
63 11.155 0.304 0.255 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
65 11.155 0.304 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
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 0.228 0.229 0.230
69 11.155 0.305 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
71 11.155 0.303 0.257 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 0.235 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
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 0.338 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
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 0.338 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 0.480 0.191 1.981 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 6.792 1.879 -0.046 1.701 1.870 1.664 -0.084 -0.142 -0.083
0.007 0.006 0.006 0.006 0.005
8 6.788 1.874 -0.043 1.710 1.869 1.651 -0.085 -0.140 -0.079
0.007 0.005 0.006 0.006 0.006
9 6.808 1.863 -0.045 1.744 1.836 1.695 -0.092 -0.129 -0.094
0.006 0.004 0.008 0.005 0.006
10 6.781 1.881 -0.046 1.708 1.867 1.642 -0.083 -0.138 -0.081
0.008 0.005 0.006 0.006 0.006
11 6.790 1.879 -0.045 1.699 1.874 1.663 -0.084 -0.142 -0.083
0.007 0.005 0.006 0.006 0.005
12 6.787 1.874 -0.043 1.709 1.869 1.650 -0.085 -0.140 -0.079
0.007 0.005 0.006 0.006 0.006
14 6.814 1.872 -0.050 1.724 1.741 1.800 -0.096 -0.102 -0.111
0.009 0.007 0.006 0.008 0.006
16 6.821 1.869 -0.050 1.737 1.747 1.794 -0.098 -0.104 -0.111
0.009 0.006 0.006 0.008 0.007
18 6.837 1.871 -0.053 1.746 1.743 1.806 -0.097 -0.104 -0.115
0.009 0.007 0.006 0.009 0.007
20 6.817 1.870 -0.050 1.739 1.751 1.783 -0.098 -0.105 -0.109
0.008 0.006 0.006 0.008 0.007
22 6.815 1.872 -0.051 1.726 1.741 1.800 -0.096 -0.102 -0.112
0.009 0.007 0.006 0.008 0.006
24 6.816 1.870 -0.049 1.738 1.750 1.784 -0.098 -0.104 -0.109
0.008 0.006 0.006 0.008 0.007
31 6.836 1.860 -0.047 1.775 1.770 1.765 -0.107 -0.110 -0.106
0.008 0.007 0.007 0.009 0.006
32 6.825 1.859 -0.045 1.767 1.762 1.766 -0.105 -0.108 -0.105
0.008 0.007 0.006 0.008 0.006
33 6.832 1.859 -0.046 1.771 1.771 1.763 -0.106 -0.110 -0.106
0.008 0.007 0.006 0.008 0.006
34 6.831 1.859 -0.046 1.783 1.746 1.773 -0.109 -0.104 -0.107
0.008 0.007 0.007 0.008 0.006
35 6.836 1.860 -0.047 1.775 1.770 1.765 -0.107 -0.110 -0.106
0.008 0.007 0.007 0.009 0.006
36 6.830 1.859 -0.046 1.781 1.747 1.773 -0.109 -0.104 -0.106
0.008 0.007 0.006 0.008 0.006
38 6.844 1.857 -0.047 1.767 1.774 1.781 -0.106 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
40 6.840 1.857 -0.046 1.766 1.771 1.778 -0.105 -0.109 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.845 1.857 -0.047 1.767 1.774 1.781 -0.106 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
44 6.842 1.857 -0.046 1.767 1.772 1.779 -0.105 -0.109 -0.108
0.008 0.007 0.006 0.009 0.006
46 6.844 1.857 -0.047 1.761 1.778 1.782 -0.104 -0.110 -0.110
0.009 0.007 0.006 0.009 0.006
48 6.840 1.857 -0.046 1.766 1.771 1.778 -0.105 -0.109 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.841 1.856 -0.045 1.771 1.767 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
56 6.842 1.856 -0.046 1.772 1.763 1.784 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.841 1.856 -0.045 1.771 1.767 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
58 6.845 1.856 -0.046 1.776 1.764 1.784 -0.109 -0.106 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.842 1.856 -0.046 1.772 1.766 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
60 6.842 1.856 -0.046 1.772 1.763 1.784 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
62 6.842 1.858 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 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
66 6.843 1.858 -0.047 1.767 1.783 1.772 -0.105 -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 1.772 -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 1.781 1.772 -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 1.772 -0.105 -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 1.763 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 -0.037 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 -0.037 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 -0.037 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 -0.037 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 2.531 1.563 0.014 0.122 0.384 0.190 0.018 0.015 0.038
0.010 0.048 0.052 0.061 0.016
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 870 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
0.99983727 0.66317774 0.37274598 1 1 Zn
0.49809245 0.66668072 0.37335325 1 2 Zn
1.00125802 0.32928740 0.37278484 1 3 Zn
0.47056157 0.32973726 0.37059725 1 4 Zn
0.99973259 0.99523982 0.37274986 1 5 Zn
0.49824367 0.99220323 0.37331080 1 6 Zn
0.68260722 0.66243211 0.37952847 2 7 O
0.18192905 0.66322170 0.37860491 2 8 O
0.67769001 0.33013114 0.38440266 2 9 O
0.18532597 0.32941464 0.37837947 2 10 O
0.68307052 0.99848145 0.37924168 2 11 O
0.18197373 0.99565153 0.37863135 2 12 O
0.23379232 0.16104625 0.34655168 1 13 Zn
0.42609918 0.15514619 0.34399985 2 14 O
0.73421724 0.82970917 0.34776390 1 15 Zn
0.92680678 0.82908524 0.34692958 2 16 O
0.23603310 0.82905685 0.34701273 1 17 Zn
0.42792137 0.82917440 0.34688599 2 18 O
0.73616672 0.50305061 0.34619310 1 19 Zn
0.92762217 0.49504454 0.34715714 2 20 O
0.23373593 0.49763944 0.34656255 1 21 Zn
0.42580152 0.50341236 0.34388482 2 22 O
0.73575665 0.16030995 0.34638785 1 23 Zn
0.92769745 0.16312313 0.34711989 2 24 O
0.49423192 0.16182450 0.27994329 1 25 Zn
0.99407096 0.82902307 0.28156744 1 26 Zn
0.49353278 0.82903508 0.28160643 1 27 Zn
0.99462098 0.49574089 0.28122701 1 28 Zn
0.49413778 0.49666319 0.27991473 1 29 Zn
0.99460748 0.16232894 0.28123408 1 30 Zn
0.18425253 0.16288547 0.28216673 2 31 O
0.68457284 0.82935676 0.28252160 2 32 O
0.18426560 0.82937132 0.28214640 2 33 O
0.68436695 0.49455290 0.28276746 2 34 O
0.18421707 0.49587318 0.28216168 2 35 O
0.68449718 0.16453212 0.28273640 2 36 O
0.24290752 0.99554666 0.25023103 1 37 Zn
0.43263423 0.99482435 0.25067102 2 38 O
0.74278844 0.66225730 0.24995780 1 39 Zn
0.93254818 0.66251014 0.25127978 2 40 O
0.24291600 0.66225291 0.25025615 1 41 Zn
0.43264704 0.66393707 0.25067838 2 42 O
0.74372153 0.32900387 0.24924861 1 43 Zn
0.93287839 0.32940228 0.25127774 2 44 O
0.24250075 0.32886816 0.25010484 1 45 Zn
0.43277367 0.32937199 0.25112544 2 46 O
0.74283084 0.99548785 0.24999350 1 47 Zn
0.93257485 0.99628497 0.25127918 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
0.62909323 0.32772843 0.43888654 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 1.3280 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000640 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.6264 -92229.8041 -92229.8136 0.0271 -3.4378
Dipole moment in unit cell = -0.0000 -0.0000 -1.4328 D
Electric field for dipole correction = 0.000000 0.000000 0.000691 Ry/Bohr/e
siesta: 2 -92229.9858 -92229.5656 -92229.5768 0.0777 -3.5782
Dipole moment in unit cell = 0.0000 0.0000 0.9064 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000437 Ry/Bohr/e
siesta: 3 -92229.6247 -92229.7731 -92229.7818 0.0235 -3.4228
Dipole moment in unit cell = 0.0000 0.0000 0.9715 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: 4 -92229.6231 -92229.7760 -92229.7855 0.0235 -3.4241
Dipole moment in unit cell = 0.0000 0.0000 0.8121 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e
siesta: 5 -92229.6318 -92229.6947 -92229.7043 0.0210 -3.4397
Dipole moment in unit cell = 0.0000 0.0000 1.1229 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000541 Ry/Bohr/e
siesta: 6 -92229.6247 -92229.6704 -92229.6794 0.0115 -3.4527
Dipole moment in unit cell = 0.0000 0.0000 1.3780 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000664 Ry/Bohr/e
siesta: 7 -92229.6217 -92229.6554 -92229.6645 0.0066 -3.4623
Dipole moment in unit cell = 0.0000 0.0000 1.1711 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e
siesta: 8 -92229.6180 -92229.6221 -92229.6318 0.0029 -3.4378
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: 9 -92229.6182 -92229.6205 -92229.6302 0.0033 -3.4333
Dipole moment in unit cell = 0.0000 0.0000 1.1705 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e
siesta: 10 -92229.6170 -92229.6138 -92229.6235 0.0021 -3.4375
Dipole moment in unit cell = 0.0000 0.0000 1.1689 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e
siesta: 11 -92229.6171 -92229.6138 -92229.6236 0.0022 -3.4373
Dipole moment in unit cell = 0.0000 0.0000 1.1635 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000561 Ry/Bohr/e
siesta: 12 -92229.6170 -92229.6146 -92229.6244 0.0006 -3.4376
Dipole moment in unit cell = 0.0000 0.0000 1.1619 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000560 Ry/Bohr/e
siesta: 13 -92229.6170 -92229.6148 -92229.6246 0.0005 -3.4375
Dipole moment in unit cell = 0.0000 0.0000 1.1633 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000561 Ry/Bohr/e
siesta: 14 -92229.6170 -92229.6157 -92229.6254 0.0003 -3.4372
Dipole moment in unit cell = 0.0000 0.0000 1.1646 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000561 Ry/Bohr/e
siesta: E_KS(eV) = -92229.6157
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.897454 -6.079049 0.028812
----------------------------------------
Max 1.403382
Res 0.374405 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.403382 constrained
Stress-tensor-Voigt (kbar): -31.18 -41.08 -29.47 -0.09 -0.17 -0.03
(Free)E + p*V (eV/cell) -92165.2765
Target enthalpy (eV/cell) -92229.6255
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 11.213 0.461 0.209 1.979 1.980 1.971 1.982 1.970 0.008
0.004 0.001 0.003 0.008 0.230 0.178 0.229
2 11.209 0.458 0.212 1.979 1.978 1.973 1.981 1.972 0.007
0.003 0.002 0.003 0.008 0.232 0.175 0.225
3 11.230 0.472 0.209 1.979 1.980 1.971 1.982 1.970 0.007
0.004 0.002 0.003 0.008 0.232 0.179 0.233
4 11.333 0.529 0.239 1.978 1.970 1.968 1.978 1.970 0.008
0.008 0.005 0.003 0.010 0.242 0.225 0.202
5 11.212 0.461 0.208 1.979 1.980 1.971 1.982 1.970 0.008
0.004 0.001 0.003 0.008 0.230 0.178 0.229
6 11.211 0.459 0.212 1.979 1.978 1.973 1.981 1.972 0.007
0.003 0.002 0.003 0.008 0.232 0.175 0.226
13 11.192 0.327 0.248 1.982 1.973 1.977 1.981 1.973 0.002
0.006 0.006 0.003 0.005 0.247 0.244 0.219
15 11.195 0.348 0.233 1.982 1.974 1.977 1.982 1.972 0.003
0.006 0.006 0.004 0.005 0.238 0.242 0.224
17 11.189 0.336 0.238 1.982 1.974 1.977 1.981 1.973 0.003
0.006 0.006 0.003 0.005 0.243 0.243 0.219
19 11.187 0.356 0.233 1.982 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.221 0.239 0.226
21 11.192 0.326 0.248 1.982 1.973 1.977 1.981 1.973 0.002
0.006 0.006 0.003 0.005 0.247 0.244 0.219
23 11.186 0.355 0.233 1.982 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.222 0.239 0.226
25 11.172 0.319 0.256 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.236 0.226 0.228
26 11.182 0.337 0.242 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.005 0.006 0.234 0.227 0.231
27 11.179 0.333 0.246 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.225 0.230
28 11.182 0.335 0.245 1.979 1.974 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.236 0.225 0.231
29 11.172 0.318 0.256 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.237 0.226 0.228
30 11.181 0.335 0.245 1.979 1.974 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.235 0.225 0.231
37 11.162 0.316 0.249 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
39 11.171 0.327 0.244 1.981 1.976 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.232 0.228
41 11.163 0.316 0.249 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.231 0.231 0.225
43 11.164 0.315 0.250 1.981 1.976 1.975 1.979 1.975 0.004
0.005 0.006 0.005 0.005 0.229 0.232 0.227
45 11.164 0.316 0.250 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.231 0.225
47 11.170 0.327 0.243 1.981 1.976 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.227
49 11.166 0.309 0.255 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 11.168 0.316 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 0.227
51 11.165 0.309 0.255 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 11.169 0.315 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.227
53 11.169 0.313 0.253 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.228 0.226
54 11.168 0.316 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 0.227
61 11.155 0.304 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
63 11.155 0.304 0.256 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
65 11.155 0.304 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
67 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 0.228 0.228 0.230
69 11.155 0.304 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
71 11.155 0.303 0.257 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 0.235 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
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 0.338 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 0.480 0.191 1.981 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 0.479 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 6.797 1.877 -0.045 1.704 1.873 1.668 -0.084 -0.142 -0.084
0.008 0.006 0.006 0.006 0.006
8 6.792 1.872 -0.043 1.710 1.872 1.655 -0.085 -0.140 -0.080
0.007 0.005 0.006 0.006 0.006
9 6.796 1.860 -0.042 1.742 1.823 1.694 -0.091 -0.124 -0.094
0.006 0.004 0.008 0.005 0.006
10 6.785 1.878 -0.046 1.709 1.870 1.646 -0.083 -0.138 -0.081
0.008 0.005 0.006 0.006 0.006
11 6.794 1.877 -0.045 1.702 1.875 1.666 -0.085 -0.143 -0.083
0.007 0.005 0.006 0.006 0.005
12 6.791 1.872 -0.043 1.710 1.872 1.654 -0.085 -0.140 -0.080
0.007 0.005 0.006 0.006 0.006
14 6.815 1.872 -0.050 1.723 1.741 1.804 -0.095 -0.102 -0.113
0.009 0.007 0.006 0.008 0.006
16 6.821 1.869 -0.050 1.737 1.745 1.796 -0.098 -0.103 -0.111
0.009 0.006 0.006 0.008 0.007
18 6.833 1.871 -0.052 1.745 1.740 1.806 -0.097 -0.103 -0.115
0.009 0.007 0.006 0.009 0.007
20 6.818 1.870 -0.050 1.739 1.750 1.784 -0.098 -0.105 -0.109
0.009 0.006 0.006 0.008 0.007
22 6.816 1.872 -0.051 1.724 1.741 1.803 -0.095 -0.102 -0.113
0.009 0.007 0.006 0.008 0.006
24 6.818 1.870 -0.050 1.739 1.749 1.785 -0.098 -0.104 -0.109
0.009 0.006 0.006 0.008 0.007
31 6.836 1.860 -0.047 1.774 1.772 1.765 -0.107 -0.111 -0.106
0.008 0.007 0.007 0.008 0.006
32 6.827 1.859 -0.045 1.767 1.764 1.767 -0.105 -0.109 -0.106
0.008 0.007 0.006 0.008 0.006
33 6.833 1.859 -0.046 1.771 1.773 1.763 -0.106 -0.111 -0.106
0.008 0.007 0.006 0.008 0.006
34 6.832 1.859 -0.046 1.782 1.749 1.774 -0.109 -0.105 -0.107
0.008 0.007 0.007 0.008 0.006
35 6.836 1.860 -0.047 1.774 1.772 1.765 -0.107 -0.111 -0.106
0.008 0.007 0.007 0.008 0.006
36 6.831 1.859 -0.046 1.781 1.749 1.773 -0.109 -0.105 -0.107
0.008 0.007 0.007 0.008 0.006
38 6.845 1.857 -0.047 1.766 1.774 1.782 -0.105 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
40 6.840 1.857 -0.046 1.765 1.772 1.779 -0.105 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
42 6.846 1.857 -0.047 1.766 1.775 1.782 -0.105 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
44 6.842 1.857 -0.046 1.766 1.772 1.779 -0.105 -0.109 -0.109
0.008 0.007 0.006 0.009 0.006
46 6.844 1.857 -0.047 1.761 1.778 1.783 -0.104 -0.110 -0.110
0.009 0.007 0.006 0.009 0.006
48 6.840 1.857 -0.046 1.765 1.772 1.779 -0.105 -0.109 -0.109
0.008 0.007 0.006 0.008 0.006
55 6.841 1.856 -0.045 1.771 1.767 1.780 -0.107 -0.108 -0.109
0.009 0.007 0.007 0.008 0.006
56 6.842 1.856 -0.046 1.772 1.764 1.784 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.841 1.856 -0.045 1.771 1.767 1.780 -0.107 -0.108 -0.109
0.009 0.007 0.007 0.008 0.006
58 6.845 1.856 -0.046 1.775 1.764 1.784 -0.109 -0.106 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.842 1.856 -0.046 1.772 1.767 1.780 -0.107 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.842 1.856 -0.046 1.772 1.764 1.783 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
62 6.842 1.858 -0.047 1.767 1.781 1.772 -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 6.843 1.858 -0.047 1.767 1.782 1.772 -0.105 -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 1.772 -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 1.781 1.772 -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 1.772 -0.105 -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 1.763 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 1.869 -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 1.870 -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 -0.037 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 -0.037 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 -0.037 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 -0.037 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 1.571 0.014 0.121 0.387 0.195 0.017 0.018 0.038
0.010 0.048 0.052 0.061 0.016
mulliken: Qtot = 867.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0490
* Maximum dynamic memory allocated = 871 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
1.00154416 0.66256255 0.37289257 1 1 Zn
0.49855092 0.66591819 0.37351399 1 2 Zn
1.00648881 0.32823270 0.37302879 1 3 Zn
0.46914314 0.32858114 0.37140139 1 4 Zn
1.00123858 0.99400097 0.37286644 1 5 Zn
0.49928313 0.99286084 0.37349191 1 6 Zn
0.68334909 0.66189826 0.38221841 2 7 O
0.18303008 0.66269978 0.38065176 2 8 O
0.67796372 0.33033411 0.38290885 2 9 O
0.18805339 0.32858504 0.38015248 2 10 O
0.68426978 0.99853093 0.38154191 2 11 O
0.18303727 0.99409765 0.38063539 2 12 O
0.23396373 0.15979969 0.34696629 1 13 Zn
0.42559217 0.15682976 0.34413071 2 14 O
0.73484304 0.82951312 0.34920255 1 15 Zn
0.92448155 0.82797969 0.34686471 2 16 O
0.23519908 0.82844736 0.34787040 1 17 Zn
0.42564455 0.82834696 0.34647059 2 18 O
0.73393725 0.50232626 0.34696649 1 19 Zn
0.92525985 0.49363258 0.34729383 2 20 O
0.23389508 0.49755715 0.34695668 1 21 Zn
0.42550146 0.50031203 0.34398657 2 22 O
0.73348728 0.16154558 0.34726073 1 23 Zn
0.92532591 0.16265371 0.34724442 2 24 O
0.49520062 0.16085297 0.28016161 1 25 Zn
0.99418875 0.82834889 0.28296346 1 26 Zn
0.49453413 0.82834787 0.28294077 1 27 Zn
0.99465184 0.49500449 0.28224562 1 28 Zn
0.49507764 0.49603637 0.28011987 1 29 Zn
0.99461980 0.16155599 0.28228108 1 30 Zn
0.18485399 0.16188467 0.28284264 2 31 O
0.68553436 0.82831722 0.28377367 2 32 O
0.18523314 0.82835234 0.28320081 2 33 O
0.68601230 0.49308370 0.28378954 2 34 O
0.18479717 0.49483638 0.28283583 2 35 O
0.68611994 0.16427666 0.28376765 2 36 O
0.24385060 0.99476937 0.25051753 1 37 Zn
0.43373545 0.99293500 0.25062488 2 38 O
0.74370715 0.66151685 0.25022694 1 39 Zn
0.93359316 0.66152813 0.25149254 2 40 O
0.24382169 0.66147171 0.25054075 1 41 Zn
0.43374885 0.66393227 0.25061334 2 42 O
0.74496908 0.32823838 0.24913649 1 43 Zn
0.93433367 0.32842219 0.25145232 2 44 O
0.24352722 0.32809328 0.25031328 1 45 Zn
0.43344337 0.32846253 0.25098206 2 46 O
0.74373309 0.99470480 0.25034276 1 47 Zn
0.93365563 0.99522738 0.25148144 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
0.63410134 0.32749892 0.44165364 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 3.4272 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001652 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.1935 -92228.6334 -92228.6431 0.1260 -3.8157
Dipole moment in unit cell = -0.0000 -0.0000 -21.0926 D
Electric field for dipole correction = 0.000000 0.000000 0.010166 Ry/Bohr/e
siesta: 2 -92272.2387 -92227.1922 -92227.2174 2.0953 -3.3192
Dipole moment in unit cell = 0.0000 0.0000 2.8783 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001387 Ry/Bohr/e
siesta: 3 -92230.0970 -92228.6649 -92228.7143 0.1163 -3.7219
Dipole moment in unit cell = 0.0000 0.0000 0.8037 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e
siesta: 4 -92229.9378 -92228.7625 -92228.7843 0.0893 -3.4816
Dipole moment in unit cell = 0.0000 0.0000 1.0569 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000509 Ry/Bohr/e
siesta: 5 -92229.9352 -92228.7638 -92228.7729 0.0894 -3.4943
Dipole moment in unit cell = 0.0000 0.0000 1.2546 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000605 Ry/Bohr/e
siesta: 6 -92229.9330 -92228.7906 -92228.8002 0.0866 -3.5084
Dipole moment in unit cell = 0.0000 0.0000 0.7712 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000372 Ry/Bohr/e
siesta: 7 -92229.9083 -92229.3044 -92229.3148 0.0379 -3.4804
Dipole moment in unit cell = 0.0000 0.0000 0.7410 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e
siesta: 8 -92229.9091 -92229.3748 -92229.3885 0.0358 -3.4767
Dipole moment in unit cell = 0.0000 0.0000 1.1794 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000568 Ry/Bohr/e
siesta: 9 -92229.8958 -92229.7126 -92229.7260 0.0131 -3.4905
Dipole moment in unit cell = 0.0000 0.0000 1.0591 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000510 Ry/Bohr/e
siesta: 10 -92229.8955 -92229.7283 -92229.7397 0.0107 -3.4796
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: 11 -92229.8918 -92229.8110 -92229.8214 0.0062 -3.4723
Dipole moment in unit cell = 0.0000 0.0000 0.9867 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e
siesta: 12 -92229.8921 -92229.8652 -92229.8759 0.0059 -3.4618
Dipole moment in unit cell = 0.0000 0.0000 0.9720 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: 13 -92229.8915 -92229.8824 -92229.8927 0.0020 -3.4685
Dipole moment in unit cell = 0.0000 0.0000 0.9714 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: 14 -92229.8915 -92229.8838 -92229.8942 0.0017 -3.4694
Dipole moment in unit cell = 0.0000 0.0000 0.9719 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: 15 -92229.8913 -92229.8882 -92229.8986 0.0008 -3.4705
Dipole moment in unit cell = 0.0000 0.0000 0.9727 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000469 Ry/Bohr/e
siesta: 16 -92229.8913 -92229.8879 -92229.8983 0.0006 -3.4706
Dipole moment in unit cell = 0.0000 0.0000 0.9798 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e
siesta: 17 -92229.8912 -92229.8898 -92229.9003 0.0002 -3.4708
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: E_KS(eV) = -92229.8899
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.710133 -4.714783 0.672998
----------------------------------------
Max 1.386568
Res 0.367452 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.647995 constrained
Stress-tensor-Voigt (kbar): -29.79 -37.18 -26.64 0.09 -0.29 0.18
(Free)E + p*V (eV/cell) -92170.6950
Target enthalpy (eV/cell) -92229.9004
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 0.472 0.207 1.979 1.981 1.972 1.981 1.970 0.008
0.003 0.001 0.003 0.008 0.232 0.179 0.228
2 11.225 0.477 0.206 1.979 1.979 1.974 1.980 1.972 0.007
0.003 0.002 0.003 0.008 0.232 0.175 0.224
3 11.243 0.485 0.208 1.979 1.982 1.972 1.980 1.970 0.008
0.003 0.002 0.003 0.008 0.234 0.180 0.231
4 11.319 0.525 0.233 1.978 1.969 1.969 1.979 1.970 0.008
0.007 0.004 0.003 0.010 0.241 0.219 0.204
5 11.224 0.473 0.207 1.979 1.981 1.972 1.981 1.971 0.008
0.003 0.001 0.003 0.008 0.231 0.178 0.228
6 11.228 0.480 0.205 1.979 1.980 1.974 1.981 1.972 0.007
0.003 0.002 0.003 0.008 0.232 0.176 0.225
13 11.198 0.332 0.246 1.983 1.974 1.976 1.982 1.973 0.002
0.006 0.006 0.003 0.005 0.246 0.243 0.221
15 11.199 0.351 0.232 1.983 1.974 1.976 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.238 0.241 0.225
17 11.192 0.333 0.242 1.982 1.973 1.976 1.981 1.972 0.003
0.006 0.006 0.003 0.005 0.244 0.243 0.221
19 11.181 0.348 0.235 1.982 1.974 1.973 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.223 0.238 0.226
21 11.198 0.331 0.247 1.983 1.973 1.976 1.982 1.973 0.002
0.006 0.006 0.003 0.005 0.246 0.243 0.222
23 11.178 0.345 0.236 1.982 1.974 1.973 1.980 1.973 0.003
0.006 0.007 0.005 0.005 0.224 0.238 0.226
25 11.179 0.330 0.249 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.225 0.228
26 11.184 0.339 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.228 0.230
27 11.179 0.332 0.245 1.980 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.226 0.230
28 11.185 0.339 0.241 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.236 0.228 0.230
29 11.178 0.329 0.250 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.226 0.228
30 11.184 0.338 0.241 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.228 0.230
37 11.168 0.329 0.241 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.230 0.230 0.225
39 11.179 0.343 0.235 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.232 0.228
41 11.168 0.329 0.241 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.230 0.230 0.225
43 11.168 0.324 0.245 1.981 1.975 1.975 1.979 1.975 0.004
0.005 0.006 0.005 0.005 0.228 0.231 0.228
45 11.166 0.325 0.244 1.981 1.975 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.225
47 11.179 0.345 0.233 1.981 1.976 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.228
49 11.164 0.308 0.255 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
50 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 0.228 0.227
51 11.163 0.308 0.255 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 11.168 0.316 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.235 0.228 0.227
53 11.168 0.311 0.254 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.238 0.229 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 0.226
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 0.230
63 11.154 0.304 0.255 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
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 0.229 0.227 0.230
67 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 0.228 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 0.230
71 11.154 0.303 0.257 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 0.235 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 11.208 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.784 1.886 -0.047 1.705 1.861 1.655 -0.084 -0.141 -0.081
0.007 0.005 0.006 0.006 0.005
8 6.782 1.878 -0.044 1.710 1.862 1.645 -0.085 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
9 6.761 1.846 -0.033 1.740 1.773 1.694 -0.092 -0.102 -0.093
0.006 0.003 0.008 0.005 0.006
10 6.779 1.885 -0.048 1.711 1.861 1.637 -0.085 -0.136 -0.078
0.008 0.006 0.006 0.006 0.006
11 6.783 1.884 -0.046 1.702 1.866 1.653 -0.084 -0.141 -0.080
0.007 0.005 0.006 0.006 0.005
12 6.781 1.878 -0.044 1.709 1.862 1.645 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.818 1.872 -0.051 1.728 1.741 1.803 -0.096 -0.103 -0.113
0.009 0.007 0.006 0.008 0.006
16 6.823 1.869 -0.050 1.743 1.749 1.789 -0.100 -0.104 -0.110
0.009 0.006 0.006 0.008 0.007
18 6.829 1.871 -0.052 1.747 1.742 1.799 -0.099 -0.103 -0.113
0.009 0.007 0.006 0.009 0.007
20 6.809 1.869 -0.048 1.738 1.747 1.777 -0.098 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.816 1.872 -0.051 1.728 1.740 1.802 -0.096 -0.102 -0.112
0.009 0.007 0.006 0.008 0.006
24 6.809 1.869 -0.048 1.738 1.746 1.778 -0.098 -0.103 -0.108
0.008 0.006 0.005 0.008 0.007
31 6.833 1.860 -0.047 1.775 1.764 1.767 -0.107 -0.109 -0.106
0.008 0.007 0.006 0.009 0.006
32 6.821 1.859 -0.045 1.767 1.757 1.765 -0.105 -0.108 -0.104
0.008 0.007 0.006 0.008 0.006
33 6.829 1.859 -0.046 1.771 1.765 1.764 -0.106 -0.109 -0.106
0.008 0.007 0.006 0.008 0.006
34 6.830 1.859 -0.046 1.783 1.745 1.773 -0.110 -0.104 -0.107
0.008 0.007 0.006 0.008 0.006
35 6.833 1.860 -0.047 1.775 1.765 1.767 -0.107 -0.109 -0.106
0.008 0.007 0.006 0.009 0.006
36 6.829 1.859 -0.046 1.782 1.746 1.772 -0.109 -0.104 -0.107
0.008 0.007 0.006 0.008 0.006
38 6.841 1.857 -0.046 1.768 1.771 1.778 -0.106 -0.108 -0.109
0.008 0.007 0.006 0.009 0.006
40 6.836 1.857 -0.045 1.767 1.767 1.775 -0.105 -0.108 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.842 1.857 -0.046 1.768 1.771 1.778 -0.106 -0.108 -0.109
0.008 0.007 0.006 0.009 0.006
44 6.839 1.857 -0.046 1.768 1.769 1.777 -0.106 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.844 1.857 -0.047 1.762 1.778 1.780 -0.105 -0.110 -0.110
0.009 0.007 0.006 0.009 0.006
48 6.836 1.857 -0.045 1.767 1.767 1.775 -0.105 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.839 1.856 -0.045 1.770 1.766 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
56 6.840 1.856 -0.045 1.771 1.762 1.784 -0.107 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.839 1.856 -0.045 1.770 1.766 1.780 -0.107 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
58 6.845 1.856 -0.046 1.775 1.763 1.784 -0.109 -0.106 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.840 1.856 -0.045 1.771 1.765 1.781 -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 1.762 1.783 -0.107 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
62 6.842 1.858 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 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
66 6.844 1.858 -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 1.858 -0.047 1.767 1.781 1.772 -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 1.781 1.772 -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 1.772 -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 -0.051 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 6.776 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 -0.037 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 2.596 1.646 0.010 0.110 0.391 0.193 0.011 0.028 0.032
0.008 0.043 0.053 0.058 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 871 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
1.00360033 0.66182147 0.37306916 1 1 Zn
0.49910322 0.66499961 0.37370761 1 2 Zn
1.01278999 0.32696218 0.37332265 1 3 Zn
0.46743445 0.32718845 0.37237008 1 4 Zn
1.00305275 0.99250862 0.37300688 1 5 Zn
0.50053530 0.99365303 0.37371008 1 6 Zn
0.68424277 0.66125516 0.38545881 2 7 O
0.18435641 0.66207105 0.38311746 2 8 O
0.67829344 0.33057862 0.38110936 2 9 O
0.19133893 0.32758567 0.38228831 2 10 O
0.68571444 0.99859054 0.38431286 2 11 O
0.18431844 0.99222580 0.38304952 2 12 O
0.23417020 0.15829805 0.34746574 1 13 Zn
0.42498141 0.15885785 0.34428834 2 14 O
0.73559691 0.82927694 0.35093559 1 15 Zn
0.92168050 0.82664792 0.34678657 2 16 O
0.23419439 0.82771316 0.34890357 1 17 Zn
0.42290181 0.82735019 0.34597018 2 18 O
0.73125156 0.50145368 0.34789813 1 19 Zn
0.92241411 0.49193167 0.34745849 2 20 O
0.23408680 0.49745801 0.34743145 1 21 Zn
0.42514000 0.49657727 0.34410913 2 22 O
0.73075351 0.16303406 0.34831222 1 23 Zn
0.92246909 0.16208824 0.34739445 2 24 O
0.49636754 0.15968264 0.28042461 1 25 Zn
0.99433065 0.82753676 0.28464514 1 26 Zn
0.49574038 0.82752004 0.28454817 1 27 Zn
0.99468902 0.49411740 0.28347268 1 28 Zn
0.49620983 0.49528128 0.28036699 1 29 Zn
0.99463464 0.16062488 0.28354233 1 30 Zn
0.18557853 0.16067907 0.28365685 2 31 O
0.68669264 0.82706496 0.28528195 2 32 O
0.18639867 0.82712485 0.28447098 2 33 O
0.68799435 0.49131385 0.28502077 2 34 O
0.18549597 0.49358742 0.28364794 2 35 O
0.68807477 0.16396892 0.28500993 2 36 O
0.24498667 0.99383303 0.25086267 1 37 Zn
0.43506201 0.99065903 0.25056930 2 38 O
0.74481387 0.66062488 0.25055116 1 39 Zn
0.93485197 0.66034517 0.25174883 2 40 O
0.24491273 0.66053066 0.25088359 1 41 Zn
0.43507613 0.66392649 0.25053499 2 42 O
0.74647192 0.32731623 0.24900143 1 43 Zn
0.93608673 0.32724153 0.25166263 2 44 O
0.24476375 0.32715982 0.25056438 1 45 Zn
0.43425012 0.32736697 0.25080934 2 46 O
0.74481997 0.99376153 0.25076349 1 47 Zn
0.93495758 0.99395337 0.25172509 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
0.64013427 0.32722246 0.44498697 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 4.1131 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001982 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.1151 -92228.1302 -92228.1407 0.3085 -4.0066
Dipole moment in unit cell = -0.0000 -0.0000 -51.6706 D
Electric field for dipole correction = 0.000000 0.000000 0.024904 Ry/Bohr/e
siesta: 2 -92658.5416 -92214.5641 -92214.6007 6.0232 -2.7464
Dipole moment in unit cell = 0.0000 0.0000 3.4363 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001656 Ry/Bohr/e
siesta: 3 -92229.9411 -92228.1277 -92228.2103 0.1380 -3.9229
Dipole moment in unit cell = 0.0000 0.0000 2.9708 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001432 Ry/Bohr/e
siesta: 4 -92229.8553 -92228.1325 -92228.1597 0.1239 -3.8413
Dipole moment in unit cell = 0.0000 0.0000 0.7748 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e
siesta: 5 -92229.6488 -92228.1321 -92228.1567 0.0805 -3.5403
Dipole moment in unit cell = 0.0000 0.0000 0.8901 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e
siesta: 6 -92229.6468 -92228.1472 -92228.1569 0.0827 -3.5488
Dipole moment in unit cell = 0.0000 0.0000 1.4425 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000695 Ry/Bohr/e
siesta: 7 -92229.6237 -92228.5000 -92228.5102 0.0776 -3.6218
Dipole moment in unit cell = 0.0000 0.0000 0.4197 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000202 Ry/Bohr/e
siesta: 8 -92229.6066 -92228.7586 -92228.7777 0.0348 -3.5049
Dipole moment in unit cell = 0.0000 0.0000 0.5734 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000276 Ry/Bohr/e
siesta: 9 -92229.6054 -92228.7797 -92228.7939 0.0384 -3.5194
Dipole moment in unit cell = 0.0000 0.0000 0.8273 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e
siesta: 10 -92229.5872 -92229.1879 -92229.2035 0.0160 -3.5150
Dipole moment in unit cell = 0.0000 0.0000 0.9535 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e
siesta: 11 -92229.5884 -92229.2557 -92229.2671 0.0133 -3.5223
Dipole moment in unit cell = 0.0000 0.0000 0.8620 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e
siesta: 12 -92229.5823 -92229.3761 -92229.3874 0.0060 -3.5079
Dipole moment in unit cell = 0.0000 0.0000 0.8567 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e
siesta: 13 -92229.5823 -92229.4282 -92229.4396 0.0046 -3.5044
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: 14 -92229.5814 -92229.5009 -92229.5123 0.0015 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.8219 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e
siesta: 15 -92229.5814 -92229.5057 -92229.5171 0.0015 -3.5090
Dipole moment in unit cell = 0.0000 0.0000 0.8095 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e
siesta: 16 -92229.5813 -92229.5472 -92229.5586 0.0010 -3.5105
Dipole moment in unit cell = 0.0000 0.0000 0.8100 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e
siesta: 17 -92229.5813 -92229.5490 -92229.5604 0.0011 -3.5105
Dipole moment in unit cell = 0.0000 0.0000 0.8197 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e
siesta: 18 -92229.5812 -92229.5719 -92229.5833 0.0002 -3.5112
Dipole moment in unit cell = 0.0000 0.0000 0.8189 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e
siesta: E_KS(eV) = -92229.5724
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.635960 -3.300399 0.954428
----------------------------------------
Max 2.004533
Res 0.455184 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.004533 constrained
Stress-tensor-Voigt (kbar): -28.46 -33.08 -24.22 0.25 -0.46 0.86
(Free)E + p*V (eV/cell) -92175.3433
Target enthalpy (eV/cell) -92229.5839
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 11.241 0.488 0.205 1.979 1.982 1.973 1.980 1.971 0.008
0.003 0.002 0.003 0.008 0.234 0.179 0.227
2 11.245 0.502 0.199 1.980 1.980 1.976 1.979 1.973 0.007
0.004 0.002 0.003 0.008 0.233 0.176 0.224
3 11.262 0.502 0.207 1.979 1.983 1.972 1.978 1.969 0.008
0.003 0.002 0.004 0.008 0.236 0.182 0.229
4 11.306 0.521 0.227 1.979 1.969 1.970 1.979 1.970 0.007
0.007 0.004 0.003 0.009 0.239 0.213 0.208
5 11.241 0.489 0.204 1.979 1.982 1.973 1.980 1.971 0.008
0.003 0.002 0.003 0.008 0.234 0.179 0.227
6 11.249 0.506 0.198 1.980 1.981 1.976 1.980 1.973 0.007
0.003 0.002 0.003 0.008 0.232 0.177 0.224
13 11.207 0.338 0.245 1.984 1.974 1.975 1.982 1.973 0.002
0.006 0.007 0.004 0.004 0.246 0.243 0.225
15 11.204 0.356 0.231 1.983 1.974 1.976 1.982 1.971 0.003
0.006 0.007 0.004 0.005 0.239 0.241 0.226
17 11.196 0.329 0.246 1.983 1.973 1.975 1.981 1.972 0.002
0.006 0.007 0.004 0.004 0.245 0.243 0.225
19 11.175 0.337 0.240 1.983 1.973 1.972 1.980 1.973 0.003
0.006 0.007 0.005 0.005 0.226 0.237 0.226
21 11.207 0.338 0.245 1.984 1.974 1.975 1.982 1.973 0.002
0.006 0.007 0.004 0.004 0.246 0.243 0.225
23 11.169 0.331 0.242 1.982 1.974 1.972 1.981 1.972 0.003
0.006 0.007 0.005 0.005 0.226 0.237 0.226
25 11.186 0.344 0.241 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.225 0.229
26 11.187 0.342 0.238 1.980 1.974 1.977 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.229 0.230
27 11.179 0.331 0.246 1.980 1.974 1.977 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.228 0.231
28 11.189 0.343 0.238 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.231 0.229
29 11.185 0.342 0.242 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.226 0.228
30 11.188 0.343 0.238 1.980 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.231 0.229
37 11.174 0.344 0.232 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.225
39 11.188 0.362 0.224 1.982 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.229
41 11.174 0.344 0.232 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.225
43 11.173 0.335 0.239 1.982 1.975 1.974 1.979 1.975 0.004
0.006 0.006 0.005 0.005 0.228 0.231 0.229
45 11.169 0.336 0.237 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.224
47 11.189 0.365 0.222 1.982 1.976 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.228
49 11.162 0.307 0.254 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 11.166 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 0.228 0.226
51 11.161 0.307 0.254 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.235 0.229 0.225
52 11.167 0.317 0.249 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.234 0.229 0.227
53 11.165 0.309 0.255 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.238 0.229 0.225
54 11.166 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 0.228 0.226
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 11.154 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 0.303 0.256 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
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 0.230
71 11.154 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 0.248 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 11.208 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 11.208 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 6.765 1.896 -0.049 1.706 1.843 1.639 -0.084 -0.138 -0.077
0.007 0.005 0.006 0.006 0.005
8 6.769 1.886 -0.045 1.709 1.848 1.634 -0.084 -0.136 -0.074
0.007 0.006 0.006 0.007 0.005
9 6.739 1.842 -0.028 1.736 1.732 1.700 -0.091 -0.085 -0.095
0.007 0.003 0.008 0.005 0.006
10 6.771 1.893 -0.050 1.713 1.850 1.625 -0.086 -0.134 -0.073
0.008 0.006 0.006 0.007 0.006
11 6.768 1.893 -0.048 1.702 1.854 1.637 -0.084 -0.139 -0.077
0.007 0.005 0.006 0.006 0.005
12 6.767 1.886 -0.045 1.707 1.848 1.634 -0.084 -0.136 -0.074
0.007 0.006 0.006 0.006 0.005
14 6.821 1.873 -0.052 1.733 1.741 1.802 -0.096 -0.103 -0.113
0.009 0.007 0.006 0.009 0.006
16 6.824 1.870 -0.051 1.751 1.752 1.780 -0.103 -0.104 -0.109
0.009 0.007 0.006 0.009 0.007
18 6.825 1.871 -0.052 1.750 1.743 1.790 -0.102 -0.101 -0.111
0.009 0.007 0.006 0.009 0.007
20 6.796 1.868 -0.046 1.736 1.743 1.765 -0.098 -0.101 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.817 1.872 -0.051 1.732 1.739 1.799 -0.097 -0.102 -0.112
0.009 0.007 0.006 0.008 0.006
24 6.796 1.869 -0.046 1.735 1.742 1.767 -0.098 -0.100 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.829 1.861 -0.047 1.777 1.756 1.769 -0.108 -0.107 -0.106
0.008 0.007 0.006 0.009 0.006
32 6.813 1.860 -0.044 1.767 1.749 1.762 -0.105 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
33 6.823 1.860 -0.045 1.772 1.757 1.764 -0.107 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
34 6.827 1.860 -0.045 1.785 1.740 1.772 -0.110 -0.102 -0.107
0.008 0.007 0.006 0.009 0.006
35 6.830 1.861 -0.047 1.777 1.756 1.769 -0.108 -0.107 -0.106
0.008 0.007 0.006 0.009 0.006
36 6.826 1.860 -0.045 1.783 1.741 1.770 -0.109 -0.103 -0.106
0.008 0.007 0.006 0.009 0.006
38 6.837 1.857 -0.046 1.770 1.767 1.774 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.009 0.006
40 6.830 1.857 -0.044 1.770 1.761 1.771 -0.106 -0.107 -0.106
0.008 0.007 0.006 0.008 0.006
42 6.837 1.857 -0.045 1.770 1.767 1.774 -0.107 -0.107 -0.108
0.008 0.007 0.006 0.009 0.006
44 6.836 1.857 -0.045 1.770 1.764 1.775 -0.106 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
46 6.843 1.857 -0.047 1.763 1.778 1.777 -0.105 -0.110 -0.109
0.008 0.007 0.006 0.009 0.006
48 6.831 1.857 -0.044 1.770 1.761 1.771 -0.106 -0.107 -0.106
0.008 0.007 0.006 0.008 0.006
55 6.837 1.856 -0.045 1.768 1.764 1.780 -0.106 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
56 6.838 1.856 -0.045 1.769 1.760 1.784 -0.107 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.837 1.856 -0.045 1.768 1.764 1.780 -0.106 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
58 6.844 1.856 -0.046 1.775 1.761 1.785 -0.109 -0.106 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.839 1.856 -0.045 1.769 1.764 1.781 -0.106 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
60 6.837 1.856 -0.045 1.769 1.760 1.783 -0.106 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.843 1.858 -0.047 1.768 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.767 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 1.767 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 -0.047 1.767 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 1.767 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -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 -0.051 1.762 1.720 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 1.721 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 6.776 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 -0.037 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 1.642 -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 2.631 1.724 0.006 0.099 0.386 0.193 0.005 0.033 0.023
0.007 0.038 0.053 0.052 0.013
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 871 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
1.00154642 0.66256173 0.37289277 1 1 Zn
0.49855153 0.66591718 0.37351420 1 2 Zn
1.00649573 0.32823130 0.37302911 1 3 Zn
0.46914126 0.32857961 0.37140245 1 4 Zn
1.00124057 0.99399933 0.37286660 1 5 Zn
0.49928450 0.99286171 0.37349215 1 6 Zn
0.68335007 0.66189755 0.38222198 2 7 O
0.18303154 0.66269909 0.38065447 2 8 O
0.67796408 0.33033438 0.38290687 2 9 O
0.18805700 0.32858394 0.38015483 2 10 O
0.68427136 0.99853099 0.38154496 2 11 O
0.18303867 0.99409559 0.38063805 2 12 O
0.23396395 0.15979804 0.34696684 1 13 Zn
0.42559150 0.15683199 0.34413088 2 14 O
0.73484387 0.82951286 0.34920445 1 15 Zn
0.92447847 0.82797823 0.34686463 2 16 O
0.23519798 0.82844656 0.34787153 1 17 Zn
0.42564153 0.82834586 0.34647004 2 18 O
0.73393430 0.50232530 0.34696751 1 19 Zn
0.92525672 0.49363071 0.34729401 2 20 O
0.23389529 0.49755704 0.34695720 1 21 Zn
0.42550106 0.50030792 0.34398670 2 22 O
0.73348427 0.16154722 0.34726188 1 23 Zn
0.92532277 0.16265309 0.34724459 2 24 O
0.49520190 0.16085168 0.28016190 1 25 Zn
0.99418891 0.82834800 0.28296530 1 26 Zn
0.49453545 0.82834696 0.28294254 1 27 Zn
0.99465188 0.49500351 0.28224697 1 28 Zn
0.49507888 0.49603554 0.28012014 1 29 Zn
0.99461981 0.16155497 0.28228247 1 30 Zn
0.18485479 0.16188334 0.28284353 2 31 O
0.68553563 0.82831585 0.28377532 2 32 O
0.18523442 0.82835099 0.28320220 2 33 O
0.68601448 0.49308176 0.28379089 2 34 O
0.18479793 0.49483501 0.28283673 2 35 O
0.68612209 0.16427632 0.28376901 2 36 O
0.24385185 0.99476834 0.25051791 1 37 Zn
0.43373690 0.99293250 0.25062482 2 38 O
0.74370837 0.66151587 0.25022730 1 39 Zn
0.93359454 0.66152683 0.25149282 2 40 O
0.24382289 0.66147068 0.25054113 1 41 Zn
0.43375031 0.66393227 0.25061325 2 42 O
0.74497073 0.32823736 0.24913634 1 43 Zn
0.93433559 0.32842089 0.25145255 2 44 O
0.24352858 0.32809225 0.25031356 1 45 Zn
0.43344426 0.32846133 0.25098187 2 46 O
0.74373429 0.99470377 0.25034322 1 47 Zn
0.93365706 0.99522598 0.25148171 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
0.63410797 0.32749862 0.44165730 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 -1.2122 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 -92230.2813 -92231.1291 -92231.1406 0.1548 -3.5420
Dipole moment in unit cell = 0.0000 0.0000 29.9615 D
Electric field for dipole correction = -0.000000 -0.000000 -0.014440 Ry/Bohr/e
siesta: 2 -92380.5769 -92225.4561 -92225.4648 2.7739 -1.6955
Dipole moment in unit cell = -0.0000 -0.0000 -0.7362 D
Electric field for dipole correction = 0.000000 0.000000 0.000355 Ry/Bohr/e
siesta: 3 -92230.1749 -92231.0831 -92231.1025 0.1453 -3.4977
Dipole moment in unit cell = 0.0000 0.0000 1.7413 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000839 Ry/Bohr/e
siesta: 4 -92229.9483 -92230.7997 -92230.8084 0.0798 -3.5191
Dipole moment in unit cell = 0.0000 0.0000 1.3938 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000672 Ry/Bohr/e
siesta: 5 -92229.9405 -92230.8331 -92230.8463 0.0803 -3.4833
Dipole moment in unit cell = 0.0000 0.0000 1.1841 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000571 Ry/Bohr/e
siesta: 6 -92229.9399 -92230.8483 -92230.8595 0.0858 -3.4665
Dipole moment in unit cell = 0.0000 0.0000 0.8353 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e
siesta: 7 -92229.9093 -92230.2515 -92230.2619 0.0268 -3.4412
Dipole moment in unit cell = 0.0000 0.0000 1.0187 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000491 Ry/Bohr/e
siesta: 8 -92229.9122 -92230.1679 -92230.1780 0.0198 -3.4529
Dipole moment in unit cell = 0.0000 0.0000 0.9434 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000455 Ry/Bohr/e
siesta: 9 -92229.8957 -92230.0114 -92230.0219 0.0155 -3.4672
Dipole moment in unit cell = 0.0000 0.0000 0.8651 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000417 Ry/Bohr/e
siesta: 10 -92229.8961 -92229.9399 -92229.9506 0.0123 -3.4707
Dipole moment in unit cell = 0.0000 0.0000 1.0197 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000491 Ry/Bohr/e
siesta: 11 -92229.8921 -92229.8775 -92229.8883 0.0056 -3.4845
Dipole moment in unit cell = 0.0000 0.0000 0.9493 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e
siesta: 12 -92229.8925 -92229.8797 -92229.8902 0.0039 -3.4778
Dipole moment in unit cell = 0.0000 0.0000 0.9394 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e
siesta: 13 -92229.8915 -92229.8853 -92229.8955 0.0015 -3.4694
Dipole moment in unit cell = 0.0000 0.0000 0.9617 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e
siesta: 14 -92229.8913 -92229.8847 -92229.8951 0.0013 -3.4702
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: 15 -92229.8913 -92229.8855 -92229.8961 0.0006 -3.4696
Dipole moment in unit cell = 0.0000 0.0000 0.9784 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e
siesta: 16 -92229.8912 -92229.8846 -92229.8951 0.0005 -3.4702
Dipole moment in unit cell = 0.0000 0.0000 0.9830 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000474 Ry/Bohr/e
siesta: 17 -92229.8912 -92229.8874 -92229.8979 0.0003 -3.4709
Dipole moment in unit cell = 0.0000 0.0000 0.9775 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000471 Ry/Bohr/e
siesta: E_KS(eV) = -92229.8892
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.709474 -4.713861 0.674805
----------------------------------------
Max 1.386718
Res 0.367547 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.648944 constrained
Stress-tensor-Voigt (kbar): -29.79 -37.18 -26.64 0.09 -0.29 0.18
(Free)E + p*V (eV/cell) -92170.6904
Target enthalpy (eV/cell) -92229.8997
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 0.472 0.207 1.979 1.981 1.972 1.981 1.970 0.008
0.003 0.001 0.003 0.008 0.232 0.179 0.228
2 11.225 0.477 0.206 1.979 1.979 1.974 1.980 1.972 0.007
0.003 0.002 0.003 0.008 0.232 0.175 0.224
3 11.243 0.485 0.208 1.979 1.982 1.972 1.980 1.970 0.008
0.003 0.002 0.003 0.008 0.234 0.180 0.231
4 11.319 0.525 0.233 1.978 1.969 1.969 1.979 1.970 0.008
0.007 0.004 0.003 0.010 0.241 0.219 0.204
5 11.224 0.473 0.207 1.979 1.981 1.972 1.981 1.971 0.008
0.003 0.001 0.003 0.008 0.231 0.178 0.228
6 11.228 0.480 0.205 1.979 1.980 1.974 1.981 1.972 0.007
0.003 0.002 0.003 0.008 0.232 0.176 0.225
13 11.198 0.332 0.246 1.983 1.974 1.976 1.982 1.973 0.002
0.006 0.006 0.003 0.005 0.246 0.243 0.221
15 11.199 0.351 0.232 1.983 1.974 1.976 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.225
17 11.192 0.333 0.242 1.982 1.973 1.976 1.981 1.972 0.003
0.006 0.006 0.003 0.005 0.244 0.243 0.221
19 11.181 0.348 0.235 1.982 1.974 1.973 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.223 0.238 0.226
21 11.198 0.331 0.247 1.983 1.973 1.976 1.982 1.973 0.002
0.006 0.006 0.003 0.005 0.246 0.243 0.222
23 11.178 0.345 0.236 1.982 1.974 1.973 1.980 1.973 0.003
0.006 0.007 0.005 0.005 0.224 0.238 0.226
25 11.179 0.330 0.249 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.225 0.228
26 11.184 0.339 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.228 0.230
27 11.179 0.332 0.245 1.980 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.226 0.230
28 11.185 0.339 0.241 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.236 0.228 0.230
29 11.178 0.329 0.250 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.226 0.228
30 11.184 0.338 0.241 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.228 0.230
37 11.168 0.329 0.241 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.230 0.230 0.225
39 11.179 0.343 0.235 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.232 0.228
41 11.168 0.329 0.241 1.981 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.230 0.230 0.225
43 11.168 0.324 0.245 1.981 1.975 1.975 1.979 1.975 0.004
0.005 0.006 0.005 0.005 0.228 0.231 0.228
45 11.166 0.325 0.244 1.981 1.975 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.225
47 11.179 0.345 0.233 1.981 1.976 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.228
49 11.164 0.308 0.255 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
50 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 0.228 0.227
51 11.163 0.308 0.255 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 11.168 0.316 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.235 0.228 0.227
53 11.168 0.311 0.254 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.238 0.229 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 0.305 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 0.230
63 11.154 0.305 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.229 0.227 0.230
67 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 0.228 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 0.230
71 11.155 0.303 0.257 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 0.235 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 11.208 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.783 1.886 -0.047 1.705 1.861 1.655 -0.085 -0.141 -0.081
0.007 0.005 0.006 0.006 0.005
8 6.782 1.878 -0.044 1.710 1.862 1.645 -0.085 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
9 6.761 1.846 -0.033 1.740 1.773 1.693 -0.092 -0.102 -0.093
0.006 0.003 0.008 0.005 0.006
10 6.779 1.885 -0.048 1.711 1.861 1.637 -0.085 -0.136 -0.078
0.008 0.006 0.006 0.006 0.006
11 6.783 1.884 -0.046 1.702 1.866 1.653 -0.084 -0.141 -0.080
0.007 0.005 0.006 0.006 0.005
12 6.781 1.878 -0.044 1.709 1.862 1.645 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
14 6.818 1.872 -0.051 1.728 1.741 1.803 -0.096 -0.103 -0.113
0.009 0.007 0.006 0.008 0.006
16 6.823 1.869 -0.050 1.743 1.749 1.789 -0.100 -0.104 -0.110
0.009 0.006 0.006 0.008 0.007
18 6.829 1.871 -0.052 1.747 1.742 1.799 -0.099 -0.103 -0.113
0.009 0.007 0.006 0.009 0.007
20 6.809 1.869 -0.048 1.738 1.747 1.777 -0.098 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.816 1.872 -0.051 1.728 1.740 1.802 -0.096 -0.102 -0.112
0.009 0.007 0.006 0.008 0.006
24 6.809 1.869 -0.048 1.738 1.746 1.778 -0.098 -0.103 -0.108
0.008 0.006 0.005 0.008 0.007
31 6.833 1.860 -0.047 1.775 1.764 1.767 -0.107 -0.109 -0.106
0.008 0.007 0.006 0.009 0.006
32 6.821 1.859 -0.045 1.767 1.757 1.765 -0.105 -0.108 -0.104
0.008 0.007 0.006 0.008 0.006
33 6.829 1.859 -0.046 1.771 1.765 1.764 -0.106 -0.109 -0.106
0.008 0.007 0.006 0.008 0.006
34 6.830 1.859 -0.046 1.783 1.745 1.773 -0.110 -0.104 -0.107
0.008 0.007 0.006 0.008 0.006
35 6.833 1.860 -0.047 1.775 1.765 1.767 -0.107 -0.109 -0.106
0.008 0.007 0.006 0.009 0.006
36 6.829 1.859 -0.046 1.782 1.746 1.772 -0.109 -0.104 -0.107
0.008 0.007 0.006 0.008 0.006
38 6.841 1.857 -0.046 1.768 1.771 1.778 -0.106 -0.108 -0.109
0.008 0.007 0.006 0.009 0.006
40 6.836 1.857 -0.045 1.767 1.767 1.775 -0.105 -0.108 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.842 1.857 -0.046 1.768 1.771 1.778 -0.106 -0.108 -0.109
0.008 0.007 0.006 0.009 0.006
44 6.839 1.857 -0.046 1.768 1.769 1.777 -0.106 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.844 1.857 -0.047 1.762 1.778 1.780 -0.105 -0.110 -0.110
0.009 0.007 0.006 0.009 0.006
48 6.836 1.857 -0.045 1.767 1.767 1.775 -0.105 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.839 1.856 -0.045 1.770 1.766 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
56 6.840 1.856 -0.045 1.771 1.762 1.784 -0.107 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.839 1.856 -0.045 1.770 1.766 1.780 -0.107 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
58 6.845 1.856 -0.046 1.775 1.763 1.784 -0.109 -0.106 -0.110
0.009 0.007 0.007 0.009 0.006
59 6.840 1.856 -0.045 1.771 1.765 1.781 -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 1.762 1.783 -0.107 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
62 6.842 1.858 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 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
66 6.843 1.858 -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 1.858 -0.047 1.767 1.781 1.772 -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 1.781 1.772 -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 1.772 -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 -0.051 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 6.776 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 2.596 1.646 0.010 0.110 0.391 0.193 0.011 0.028 0.032
0.008 0.043 0.053 0.058 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0491
* Maximum dynamic memory allocated = 871 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
1.00437767 0.66079976 0.37321165 1 1 Zn
0.50056819 0.66195061 0.37360580 1 2 Zn
1.00940669 0.32731151 0.37302931 1 3 Zn
0.46801501 0.32781336 0.37283746 1 4 Zn
1.00386755 0.99404140 0.37316959 1 5 Zn
0.50212967 0.99561176 0.37352867 1 6 Zn
0.68087432 0.66095045 0.38469703 2 7 O
0.18364379 0.66134967 0.38238865 2 8 O
0.67518595 0.33078187 0.38317621 2 9 O
0.19136553 0.32796281 0.38171568 2 10 O
0.68199367 0.99893757 0.38368455 2 11 O
0.18337738 0.99411422 0.38229231 2 12 O
0.23304302 0.15831600 0.34839530 1 13 Zn
0.42829566 0.15669162 0.34452707 2 14 O
0.73379231 0.82889528 0.35085899 1 15 Zn
0.92571708 0.82731668 0.34715055 2 16 O
0.23229998 0.82784972 0.34988515 1 17 Zn
0.42631504 0.82883247 0.34647176 2 18 O
0.73375777 0.50315214 0.34828886 1 19 Zn
0.92558369 0.49234903 0.34785195 2 20 O
0.23322112 0.49753024 0.34833163 1 21 Zn
0.42865751 0.49985218 0.34451251 2 22 O
0.73394582 0.16055043 0.34863385 1 23 Zn
0.92555869 0.16301131 0.34780622 2 24 O
0.49535755 0.15994885 0.28040057 1 25 Zn
0.99415589 0.82773715 0.28403023 1 26 Zn
0.49531206 0.82780790 0.28383198 1 27 Zn
0.99366876 0.49439023 0.28386650 1 28 Zn
0.49531107 0.49544439 0.28038703 1 29 Zn
0.99362889 0.16102614 0.28388495 1 30 Zn
0.18492148 0.16106149 0.28312203 2 31 O
0.68596922 0.82747066 0.28480036 2 32 O
0.18539748 0.82754382 0.28388370 2 33 O
0.68646610 0.49217393 0.28395726 2 34 O
0.18487080 0.49399565 0.28310754 2 35 O
0.68652407 0.16364301 0.28400036 2 36 O
0.24380223 0.99392706 0.25103801 1 37 Zn
0.43570991 0.99188724 0.25094960 2 38 O
0.74414558 0.66133854 0.25097781 1 39 Zn
0.93529335 0.66118761 0.25165954 2 40 O
0.24377997 0.66144272 0.25105403 1 41 Zn
0.43564968 0.66363152 0.25090794 2 42 O
0.74503948 0.32772524 0.24948492 1 43 Zn
0.93631057 0.32761033 0.25148646 2 44 O
0.24378091 0.32769120 0.25077444 1 45 Zn
0.43482015 0.32772039 0.25080235 2 46 O
0.74405639 0.99425781 0.25120047 1 47 Zn
0.93533434 0.99402610 0.25163646 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
0.63965971 0.32738471 0.44267875 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 2.5827 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001245 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.3042 -92229.2632 -92229.2737 0.0674 -3.6633
Dipole moment in unit cell = -0.0000 -0.0000 -11.6212 D
Electric field for dipole correction = 0.000000 0.000000 0.005601 Ry/Bohr/e
siesta: 2 -92238.4891 -92229.2246 -92229.2390 1.0679 -3.9821
Dipole moment in unit cell = 0.0000 0.0000 1.9845 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000956 Ry/Bohr/e
siesta: 3 -92230.2420 -92229.3087 -92229.3599 0.0578 -3.5903
Dipole moment in unit cell = 0.0000 0.0000 0.7056 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000340 Ry/Bohr/e
siesta: 4 -92230.1924 -92229.3993 -92229.4108 0.0362 -3.4802
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: 5 -92230.1888 -92229.3944 -92229.4034 0.0362 -3.4925
Dipole moment in unit cell = 0.0000 0.0000 1.0555 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000509 Ry/Bohr/e
siesta: 6 -92230.1634 -92229.6741 -92229.6832 0.0277 -3.4984
Dipole moment in unit cell = 0.0000 0.0000 0.7577 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e
siesta: 7 -92230.1698 -92229.7109 -92229.7231 0.0195 -3.4739
Dipole moment in unit cell = 0.0000 0.0000 1.3031 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000628 Ry/Bohr/e
siesta: 8 -92230.1747 -92229.7965 -92229.8076 0.0381 -3.5297
Dipole moment in unit cell = 0.0000 0.0000 1.2326 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000594 Ry/Bohr/e
siesta: 9 -92230.1631 -92230.0007 -92230.0159 0.0170 -3.5096
Dipole moment in unit cell = 0.0000 0.0000 1.1520 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000555 Ry/Bohr/e
siesta: 10 -92230.1622 -92230.0359 -92230.0476 0.0060 -3.5004
Dipole moment in unit cell = 0.0000 0.0000 1.1128 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000536 Ry/Bohr/e
siesta: 11 -92230.1581 -92230.0915 -92230.1017 0.0028 -3.4925
Dipole moment in unit cell = 0.0000 0.0000 1.0760 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000519 Ry/Bohr/e
siesta: 12 -92230.1580 -92230.1174 -92230.1276 0.0033 -3.4876
Dipole moment in unit cell = 0.0000 0.0000 1.0827 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000522 Ry/Bohr/e
siesta: 13 -92230.1573 -92230.1330 -92230.1431 0.0010 -3.4919
Dipole moment in unit cell = 0.0000 0.0000 1.0727 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000517 Ry/Bohr/e
siesta: 14 -92230.1574 -92230.1339 -92230.1443 0.0009 -3.4912
Dipole moment in unit cell = 0.0000 0.0000 1.0600 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000511 Ry/Bohr/e
siesta: 15 -92230.1572 -92230.1441 -92230.1544 0.0009 -3.4905
Dipole moment in unit cell = 0.0000 0.0000 1.0587 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000510 Ry/Bohr/e
siesta: 16 -92230.1572 -92230.1450 -92230.1553 0.0008 -3.4904
Dipole moment in unit cell = 0.0000 0.0000 1.0499 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e
siesta: 17 -92230.1574 -92230.1530 -92230.1633 0.0003 -3.4898
Dipole moment in unit cell = 0.0000 0.0000 1.0480 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000505 Ry/Bohr/e
siesta: E_KS(eV) = -92230.1535
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.443305 -3.738628 0.572430
----------------------------------------
Max 1.389584
Res 0.362405 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.651820 constrained
Stress-tensor-Voigt (kbar): -28.47 -36.14 -24.17 0.00 -0.54 1.07
(Free)E + p*V (eV/cell) -92174.0098
Target enthalpy (eV/cell) -92230.1638
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 0.474 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.180 0.227
2 11.222 0.467 0.212 1.980 1.980 1.974 1.979 1.972 0.007
0.003 0.002 0.003 0.008 0.235 0.178 0.223
3 11.252 0.492 0.210 1.978 1.982 1.972 1.979 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.180 0.230
4 11.315 0.529 0.227 1.979 1.969 1.970 1.980 1.970 0.007
0.007 0.004 0.002 0.009 0.239 0.216 0.205
5 11.229 0.475 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.180 0.226
6 11.221 0.465 0.213 1.979 1.980 1.973 1.979 1.971 0.007
0.003 0.002 0.003 0.008 0.234 0.179 0.223
13 11.209 0.343 0.244 1.983 1.973 1.976 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.222
15 11.213 0.375 0.221 1.983 1.975 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.241 0.223
17 11.199 0.345 0.238 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.241 0.242 0.223
19 11.190 0.363 0.229 1.982 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.223 0.238 0.224
21 11.210 0.343 0.244 1.983 1.973 1.976 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
23 11.185 0.358 0.230 1.982 1.975 1.974 1.980 1.973 0.003
0.006 0.007 0.005 0.006 0.223 0.238 0.224
25 11.176 0.330 0.248 1.979 1.974 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.225 0.228
26 11.186 0.338 0.241 1.980 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.228 0.231
27 11.177 0.327 0.247 1.980 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.229 0.229
28 11.190 0.345 0.238 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.238 0.228 0.231
29 11.176 0.330 0.248 1.979 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.225 0.228
30 11.190 0.344 0.238 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.238 0.228 0.231
37 11.172 0.343 0.232 1.981 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 11.185 0.357 0.226 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.228
41 11.173 0.343 0.233 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.224
43 11.172 0.334 0.239 1.981 1.975 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.005 0.228 0.232 0.228
45 11.168 0.336 0.237 1.980 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.223
47 11.186 0.360 0.224 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.228
49 11.164 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 0.226
50 11.165 0.319 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 0.226
51 11.163 0.310 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.235 0.229 0.226
52 11.164 0.316 0.249 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 11.164 0.307 0.255 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
54 11.164 0.319 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 0.226
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 0.306 0.254 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 11.154 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 0.227 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 0.305 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 11.154 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 0.248 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 11.207 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 6.784 1.890 -0.049 1.709 1.850 1.657 -0.086 -0.140 -0.078
0.007 0.006 0.006 0.007 0.005
8 6.784 1.882 -0.046 1.707 1.858 1.647 -0.084 -0.137 -0.076
0.008 0.006 0.006 0.007 0.006
9 6.766 1.848 -0.034 1.742 1.777 1.695 -0.094 -0.103 -0.094
0.006 0.003 0.008 0.005 0.006
10 6.774 1.891 -0.050 1.706 1.858 1.632 -0.083 -0.135 -0.077
0.008 0.006 0.006 0.006 0.006
11 6.786 1.887 -0.048 1.705 1.860 1.656 -0.087 -0.141 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.783 1.881 -0.046 1.706 1.859 1.647 -0.084 -0.137 -0.076
0.008 0.006 0.006 0.007 0.006
14 6.819 1.873 -0.051 1.728 1.737 1.808 -0.095 -0.102 -0.115
0.009 0.007 0.006 0.008 0.006
16 6.816 1.870 -0.050 1.738 1.747 1.786 -0.100 -0.102 -0.110
0.009 0.006 0.006 0.008 0.007
18 6.815 1.870 -0.049 1.742 1.736 1.791 -0.099 -0.100 -0.112
0.009 0.006 0.006 0.008 0.007
20 6.809 1.870 -0.049 1.739 1.748 1.774 -0.099 -0.102 -0.108
0.008 0.006 0.005 0.008 0.007
22 6.818 1.872 -0.051 1.727 1.737 1.808 -0.095 -0.101 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.810 1.870 -0.050 1.740 1.749 1.775 -0.099 -0.103 -0.108
0.008 0.006 0.005 0.008 0.007
31 6.826 1.860 -0.046 1.772 1.758 1.766 -0.106 -0.108 -0.105
0.008 0.007 0.006 0.008 0.006
32 6.818 1.860 -0.045 1.766 1.751 1.767 -0.105 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
33 6.823 1.859 -0.045 1.769 1.760 1.764 -0.105 -0.109 -0.105
0.008 0.007 0.006 0.008 0.006
34 6.826 1.860 -0.045 1.779 1.743 1.773 -0.108 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
35 6.826 1.860 -0.046 1.772 1.758 1.766 -0.106 -0.108 -0.105
0.008 0.007 0.006 0.008 0.006
36 6.825 1.860 -0.045 1.778 1.744 1.773 -0.108 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.839 1.857 -0.046 1.766 1.768 1.779 -0.105 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
40 6.830 1.857 -0.044 1.768 1.760 1.774 -0.105 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.838 1.857 -0.046 1.766 1.768 1.778 -0.105 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
44 6.832 1.857 -0.045 1.767 1.759 1.778 -0.105 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.843 1.857 -0.046 1.762 1.776 1.782 -0.104 -0.109 -0.110
0.008 0.007 0.006 0.009 0.006
48 6.830 1.857 -0.044 1.767 1.759 1.774 -0.105 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.837 1.856 -0.045 1.768 1.764 1.779 -0.106 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
56 6.837 1.856 -0.045 1.769 1.761 1.782 -0.106 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.837 1.856 -0.045 1.768 1.764 1.779 -0.106 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
58 6.843 1.856 -0.046 1.775 1.762 1.784 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.839 1.856 -0.045 1.769 1.765 1.780 -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 1.782 -0.106 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
64 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
66 6.844 1.858 -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 -0.047 1.767 1.781 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 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -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 -0.051 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 1.721 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 1.713 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 -0.038 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 2.595 1.655 0.009 0.109 0.393 0.189 0.010 0.027 0.028
0.008 0.043 0.053 0.057 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 872 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
1.00819070 0.65842679 0.37364110 1 1 Zn
0.50328417 0.65660855 0.37372917 1 2 Zn
1.01332709 0.32607275 0.37302958 1 3 Zn
0.46649822 0.32678140 0.37477010 1 4 Zn
1.00740549 0.99409805 0.37357766 1 5 Zn
0.50596147 0.99931544 0.37357785 1 6 Zn
0.67754005 0.65967493 0.38803037 2 7 O
0.18446835 0.65953231 0.38472420 2 8 O
0.67144445 0.33138454 0.38353894 2 9 O
0.19582135 0.32712628 0.38381779 2 10 O
0.67892613 0.99948514 0.38656608 2 11 O
0.18383355 0.99413931 0.38452023 2 12 O
0.23180273 0.15632002 0.35031911 1 13 Zn
0.43193753 0.15650257 0.34506065 2 14 O
0.73237611 0.82806354 0.35308726 1 15 Zn
0.92738520 0.82642572 0.34753561 2 16 O
0.22839705 0.82704593 0.35259702 1 17 Zn
0.42722210 0.82948781 0.34647408 2 18 O
0.73352004 0.50426571 0.35006843 1 19 Zn
0.92602405 0.49062290 0.34860337 2 20 O
0.23231317 0.49749415 0.35018267 1 21 Zn
0.43290851 0.49923840 0.34522066 2 22 O
0.73456742 0.15920799 0.35048158 1 23 Zn
0.92587642 0.16349374 0.34856262 2 24 O
0.49556718 0.15873295 0.28072201 1 25 Zn
0.99411142 0.82691447 0.28546445 1 26 Zn
0.49635798 0.82708190 0.28502984 1 27 Zn
0.99234471 0.49356429 0.28604764 1 28 Zn
0.49562377 0.49464825 0.28074647 1 29 Zn
0.99229434 0.16031392 0.28604312 1 30 Zn
0.18501129 0.15995463 0.28349711 2 31 O
0.68655316 0.82633238 0.28618085 2 32 O
0.18561708 0.82645676 0.28480151 2 33 O
0.68707431 0.49095130 0.28418132 2 34 O
0.18496894 0.49286523 0.28347225 2 35 O
0.68706545 0.16279009 0.28431194 2 36 O
0.24373541 0.99279405 0.25173846 1 37 Zn
0.43836709 0.99047951 0.25138700 2 38 O
0.74473439 0.66109971 0.25198857 1 39 Zn
0.93758124 0.66073075 0.25188407 2 40 O
0.24372217 0.66140507 0.25174480 1 41 Zn
0.43820770 0.66322649 0.25130481 2 42 O
0.74513207 0.32703553 0.24995437 1 43 Zn
0.93897041 0.32651868 0.25153212 2 44 O
0.24412074 0.32715107 0.25139514 1 45 Zn
0.43667317 0.32672251 0.25056058 2 46 O
0.74449018 0.99365722 0.25235497 1 47 Zn
0.93759326 0.99241013 0.25184486 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
0.64713664 0.32723131 0.44405441 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 3.7200 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001793 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.1858 -92228.8122 -92228.8224 0.0708 -3.8574
Dipole moment in unit cell = -0.0000 -0.0000 -16.1058 D
Electric field for dipole correction = 0.000000 0.000000 0.007763 Ry/Bohr/e
siesta: 2 -92252.7438 -92228.0597 -92228.0778 1.9554 -3.6368
Dipole moment in unit cell = 0.0000 0.0000 3.1833 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001534 Ry/Bohr/e
siesta: 3 -92230.0995 -92228.8469 -92228.9407 0.0598 -3.7878
Dipole moment in unit cell = 0.0000 0.0000 1.1056 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000533 Ry/Bohr/e
siesta: 4 -92229.9228 -92228.9562 -92228.9708 0.0403 -3.5554
Dipole moment in unit cell = 0.0000 0.0000 1.0061 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000485 Ry/Bohr/e
siesta: 5 -92229.9172 -92228.9731 -92228.9819 0.0404 -3.5455
Dipole moment in unit cell = 0.0000 0.0000 1.1801 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000569 Ry/Bohr/e
siesta: 6 -92229.8799 -92229.2200 -92229.2288 0.0258 -3.5449
Dipole moment in unit cell = 0.0000 0.0000 0.8939 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: 7 -92229.8847 -92229.2549 -92229.2668 0.0184 -3.5159
Dipole moment in unit cell = 0.0000 0.0000 1.4111 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000680 Ry/Bohr/e
siesta: 8 -92229.8935 -92229.4914 -92229.5024 0.0432 -3.5717
Dipole moment in unit cell = 0.0000 0.0000 1.3036 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000628 Ry/Bohr/e
siesta: 9 -92229.8791 -92229.6640 -92229.6796 0.0112 -3.5455
Dipole moment in unit cell = 0.0000 0.0000 1.3214 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000637 Ry/Bohr/e
siesta: 10 -92229.8798 -92229.6936 -92229.7044 0.0071 -3.5471
Dipole moment in unit cell = 0.0000 0.0000 1.2654 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e
siesta: 11 -92229.8738 -92229.7900 -92229.8002 0.0036 -3.5383
Dipole moment in unit cell = 0.0000 0.0000 1.2070 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e
siesta: 12 -92229.8741 -92229.8031 -92229.8134 0.0046 -3.5328
Dipole moment in unit cell = 0.0000 0.0000 1.2063 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e
siesta: 13 -92229.8732 -92229.8286 -92229.8386 0.0012 -3.5371
Dipole moment in unit cell = 0.0000 0.0000 1.1937 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000575 Ry/Bohr/e
siesta: 14 -92229.8733 -92229.8306 -92229.8409 0.0011 -3.5362
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: 15 -92229.8732 -92229.8503 -92229.8605 0.0010 -3.5348
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: 16 -92229.8732 -92229.8520 -92229.8623 0.0008 -3.5337
Dipole moment in unit cell = 0.0000 0.0000 1.1678 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e
siesta: 17 -92229.8733 -92229.8655 -92229.8757 0.0003 -3.5341
Dipole moment in unit cell = 0.0000 0.0000 1.1612 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000560 Ry/Bohr/e
siesta: E_KS(eV) = -92229.8673
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.947538 -2.808783 -0.835447
----------------------------------------
Max 1.393647
Res 0.449705 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.297556 constrained
Stress-tensor-Voigt (kbar): -27.64 -34.96 -21.12 -0.06 -0.84 1.76
(Free)E + p*V (eV/cell) -92176.9276
Target enthalpy (eV/cell) -92229.8775
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 11.240 0.479 0.215 1.979 1.982 1.972 1.979 1.969 0.007
0.003 0.002 0.003 0.008 0.235 0.183 0.225
2 11.219 0.454 0.222 1.979 1.979 1.974 1.975 1.971 0.007
0.004 0.002 0.003 0.008 0.238 0.183 0.221
3 11.268 0.506 0.212 1.978 1.983 1.973 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.236 0.180 0.229
4 11.311 0.532 0.219 1.980 1.969 1.971 1.980 1.971 0.007
0.007 0.004 0.003 0.009 0.238 0.214 0.207
5 11.238 0.478 0.214 1.979 1.982 1.972 1.979 1.969 0.007
0.003 0.002 0.003 0.008 0.234 0.182 0.225
6 11.215 0.447 0.225 1.979 1.979 1.973 1.975 1.969 0.007
0.003 0.002 0.003 0.008 0.238 0.185 0.221
13 11.222 0.356 0.243 1.984 1.973 1.977 1.983 1.972 0.002
0.007 0.007 0.003 0.005 0.243 0.245 0.224
15 11.231 0.406 0.208 1.983 1.975 1.977 1.982 1.975 0.003
0.006 0.007 0.004 0.005 0.236 0.241 0.221
17 11.210 0.360 0.235 1.983 1.972 1.977 1.983 1.970 0.003
0.006 0.007 0.003 0.005 0.237 0.242 0.225
19 11.202 0.384 0.222 1.983 1.974 1.975 1.980 1.975 0.003
0.006 0.007 0.005 0.005 0.223 0.239 0.221
21 11.224 0.357 0.243 1.984 1.973 1.977 1.983 1.972 0.002
0.007 0.007 0.003 0.005 0.243 0.245 0.224
23 11.195 0.376 0.223 1.982 1.975 1.975 1.980 1.974 0.004
0.006 0.007 0.005 0.006 0.222 0.238 0.221
25 11.173 0.328 0.248 1.979 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.236 0.224 0.228
26 11.188 0.337 0.242 1.981 1.973 1.976 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.239 0.229 0.232
27 11.174 0.320 0.249 1.980 1.974 1.976 1.978 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.232 0.229
28 11.198 0.354 0.235 1.981 1.973 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.240 0.228 0.231
29 11.174 0.331 0.246 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.224 0.228
30 11.198 0.353 0.235 1.981 1.973 1.977 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.240 0.227 0.231
37 11.179 0.362 0.222 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.230 0.223
39 11.194 0.376 0.215 1.981 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.232 0.228
41 11.179 0.361 0.222 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.230 0.223
43 11.177 0.347 0.231 1.981 1.975 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.232 0.227
45 11.171 0.349 0.228 1.980 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.222
47 11.196 0.380 0.213 1.981 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.232 0.228
49 11.164 0.313 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.226
50 11.161 0.320 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.228 0.225
51 11.162 0.312 0.251 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.226
52 11.160 0.315 0.248 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.229 0.226
53 11.160 0.302 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.236 0.229 0.226
54 11.161 0.320 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.228 0.225
61 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 0.231 0.227 0.229
63 11.155 0.307 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
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 0.231 0.227 0.230
67 11.154 0.304 0.254 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 0.305 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.231 0.227 0.229
71 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 0.230 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 0.234 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 11.192 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 0.245 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 0.244 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 11.207 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 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 11.207 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 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 0.192 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
95 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 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.782 1.896 -0.051 1.713 1.834 1.659 -0.088 -0.138 -0.074
0.007 0.006 0.007 0.007 0.005
8 6.784 1.886 -0.049 1.704 1.852 1.650 -0.084 -0.136 -0.073
0.008 0.006 0.007 0.007 0.006
9 6.768 1.849 -0.035 1.743 1.779 1.694 -0.095 -0.102 -0.094
0.006 0.003 0.008 0.005 0.006
10 6.765 1.898 -0.052 1.700 1.852 1.625 -0.082 -0.133 -0.076
0.008 0.006 0.007 0.006 0.005
11 6.789 1.890 -0.050 1.709 1.850 1.659 -0.089 -0.140 -0.072
0.007 0.006 0.006 0.007 0.006
12 6.785 1.885 -0.048 1.703 1.854 1.650 -0.083 -0.136 -0.073
0.008 0.006 0.007 0.007 0.006
14 6.821 1.873 -0.052 1.728 1.732 1.815 -0.093 -0.100 -0.118
0.008 0.007 0.006 0.008 0.007
16 6.806 1.872 -0.050 1.732 1.744 1.781 -0.098 -0.099 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.797 1.869 -0.045 1.734 1.730 1.779 -0.098 -0.095 -0.110
0.008 0.006 0.005 0.008 0.006
20 6.809 1.873 -0.051 1.741 1.749 1.771 -0.099 -0.101 -0.109
0.008 0.007 0.005 0.008 0.007
22 6.821 1.873 -0.052 1.726 1.733 1.816 -0.093 -0.101 -0.118
0.008 0.007 0.006 0.008 0.006
24 6.813 1.873 -0.052 1.743 1.751 1.772 -0.100 -0.102 -0.109
0.008 0.007 0.005 0.009 0.007
31 6.815 1.860 -0.044 1.767 1.748 1.764 -0.104 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.814 1.861 -0.045 1.765 1.742 1.771 -0.105 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
33 6.816 1.860 -0.044 1.765 1.751 1.765 -0.104 -0.108 -0.103
0.008 0.006 0.006 0.008 0.006
34 6.820 1.860 -0.045 1.773 1.740 1.774 -0.106 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.815 1.860 -0.045 1.768 1.748 1.764 -0.104 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.821 1.861 -0.045 1.772 1.742 1.774 -0.106 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.835 1.857 -0.045 1.763 1.765 1.779 -0.104 -0.106 -0.111
0.008 0.007 0.006 0.008 0.006
40 6.822 1.858 -0.043 1.768 1.749 1.772 -0.104 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.833 1.857 -0.045 1.763 1.764 1.778 -0.104 -0.106 -0.111
0.008 0.007 0.006 0.008 0.006
44 6.822 1.858 -0.043 1.766 1.745 1.777 -0.104 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.841 1.858 -0.046 1.761 1.772 1.783 -0.104 -0.108 -0.111
0.008 0.007 0.006 0.009 0.006
48 6.821 1.858 -0.043 1.767 1.749 1.772 -0.104 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.834 1.856 -0.044 1.766 1.763 1.779 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.856 -0.044 1.766 1.759 1.780 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.834 1.856 -0.044 1.766 1.763 1.779 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.841 1.856 -0.045 1.773 1.761 1.784 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.836 1.856 -0.044 1.766 1.764 1.780 -0.105 -0.108 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.831 1.856 -0.044 1.764 1.759 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.858 -0.047 1.768 1.781 1.774 -0.106 -0.112 -0.110
0.008 0.007 0.007 0.009 0.006
64 6.844 1.859 -0.048 1.767 1.781 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.858 -0.047 1.767 1.783 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.844 1.859 -0.047 1.768 1.782 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 1.781 1.773 -0.106 -0.112 -0.110
0.008 0.007 0.007 0.009 0.006
72 6.844 1.859 -0.047 1.768 1.782 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 1.763 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 1.815 -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 1.722 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 1.713 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 1.712 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 6.776 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 -0.038 1.713 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 1.713 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 2.594 1.670 0.009 0.108 0.393 0.182 0.009 0.026 0.024
0.007 0.043 0.053 0.055 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 874 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
1.00476509 0.66055866 0.37325528 1 1 Zn
0.50084415 0.66140783 0.37361833 1 2 Zn
1.00980502 0.32718564 0.37302934 1 3 Zn
0.46786090 0.32770851 0.37303383 1 4 Zn
1.00422702 0.99404716 0.37321105 1 5 Zn
0.50251900 0.99598807 0.37353367 1 6 Zn
0.68053554 0.66082085 0.38503572 2 7 O
0.18372757 0.66116501 0.38262595 2 8 O
0.67480580 0.33084310 0.38321306 2 9 O
0.19181826 0.32787781 0.38192927 2 10 O
0.68168199 0.99899321 0.38397733 2 11 O
0.18342373 0.99411677 0.38251868 2 12 O
0.23291700 0.15811319 0.34859077 1 13 Zn
0.42866569 0.15667241 0.34458129 2 14 O
0.73364842 0.82881077 0.35108539 1 15 Zn
0.92588657 0.82722615 0.34718967 2 16 O
0.23190342 0.82776805 0.35016069 1 17 Zn
0.42640720 0.82889905 0.34647199 2 18 O
0.73373362 0.50326529 0.34846968 1 19 Zn
0.92562844 0.49217364 0.34792830 2 20 O
0.23312887 0.49752657 0.34851970 1 21 Zn
0.42908943 0.49978982 0.34458446 2 22 O
0.73400898 0.16041403 0.34882159 1 23 Zn
0.92559098 0.16306032 0.34788308 2 24 O
0.49537885 0.15982531 0.28043323 1 25 Zn
0.99415137 0.82765356 0.28417596 1 26 Zn
0.49541833 0.82773413 0.28395369 1 27 Zn
0.99353423 0.49430631 0.28408812 1 28 Zn
0.49534284 0.49536350 0.28042355 1 29 Zn
0.99349329 0.16095377 0.28410423 1 30 Zn
0.18493060 0.16094902 0.28316014 2 31 O
0.68602855 0.82735500 0.28494062 2 32 O
0.18541979 0.82743337 0.28397695 2 33 O
0.68652789 0.49204970 0.28398003 2 34 O
0.18488077 0.49388080 0.28314459 2 35 O
0.68657908 0.16355635 0.28403202 2 36 O
0.24379544 0.99381194 0.25110918 1 37 Zn
0.43597989 0.99174420 0.25099404 2 38 O
0.74420540 0.66131427 0.25108051 1 39 Zn
0.93552581 0.66114119 0.25168235 2 40 O
0.24377410 0.66143890 0.25112422 1 41 Zn
0.43590959 0.66359037 0.25094826 2 42 O
0.74504889 0.32765516 0.24953262 1 43 Zn
0.93658083 0.32749941 0.25149110 2 44 O
0.24381544 0.32763632 0.25083751 1 45 Zn
0.43500843 0.32761900 0.25077779 2 46 O
0.74410046 0.99419679 0.25131777 1 47 Zn
0.93556386 0.99386191 0.25165763 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
0.64041941 0.32736913 0.44281852 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 -0.4560 D
Electric field for dipole correction = 0.000000 0.000000 0.000220 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.4035 -92230.9601 -92230.9703 0.0746 -3.4620
Dipole moment in unit cell = 0.0000 0.0000 24.2400 D
Electric field for dipole correction = -0.000000 -0.000000 -0.011683 Ry/Bohr/e
siesta: 2 -92324.8830 -92227.1732 -92227.1822 2.6107 -2.1283
Dipole moment in unit cell = -0.0000 -0.0000 -0.0481 D
Electric field for dipole correction = 0.000000 0.000000 0.000023 Ry/Bohr/e
siesta: 3 -92230.3268 -92230.9218 -92230.9786 0.0640 -3.4467
Dipole moment in unit cell = 0.0000 0.0000 1.1021 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e
siesta: 4 -92230.2205 -92230.7949 -92230.8047 0.0444 -3.5015
Dipole moment in unit cell = 0.0000 0.0000 1.1301 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000545 Ry/Bohr/e
siesta: 5 -92230.2173 -92230.7850 -92230.7989 0.0443 -3.5039
Dipole moment in unit cell = 0.0000 0.0000 1.5993 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000771 Ry/Bohr/e
siesta: 6 -92230.1855 -92230.3427 -92230.3566 0.0159 -3.5420
Dipole moment in unit cell = 0.0000 0.0000 1.3995 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000675 Ry/Bohr/e
siesta: 7 -92230.1798 -92230.3609 -92230.3706 0.0197 -3.5236
Dipole moment in unit cell = 0.0000 0.0000 0.6296 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e
siesta: 8 -92230.2010 -92230.2775 -92230.2869 0.0389 -3.4795
Dipole moment in unit cell = 0.0000 0.0000 0.9479 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000457 Ry/Bohr/e
siesta: 9 -92230.1707 -92230.1866 -92230.1953 0.0175 -3.4842
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: 10 -92230.1694 -92230.0899 -92230.0992 0.0066 -3.4775
Dipole moment in unit cell = 0.0000 0.0000 0.8969 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e
siesta: 11 -92230.1645 -92230.0680 -92230.0782 0.0081 -3.4825
Dipole moment in unit cell = 0.0000 0.0000 1.0279 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e
siesta: 12 -92230.1615 -92230.0629 -92230.0728 0.0046 -3.4964
Dipole moment in unit cell = 0.0000 0.0000 0.9785 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e
siesta: 13 -92230.1617 -92230.0801 -92230.0907 0.0023 -3.4904
Dipole moment in unit cell = 0.0000 0.0000 1.0091 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000486 Ry/Bohr/e
siesta: 14 -92230.1614 -92230.0970 -92230.1072 0.0030 -3.4897
Dipole moment in unit cell = 0.0000 0.0000 1.0273 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e
siesta: 15 -92230.1611 -92230.1081 -92230.1182 0.0019 -3.4909
Dipole moment in unit cell = 0.0000 0.0000 1.0263 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e
siesta: 16 -92230.1612 -92230.1297 -92230.1398 0.0020 -3.4903
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: 17 -92230.1610 -92230.1524 -92230.1626 0.0007 -3.4912
Dipole moment in unit cell = 0.0000 0.0000 1.0478 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000505 Ry/Bohr/e
siesta: 18 -92230.1610 -92230.1542 -92230.1644 0.0006 -3.4916
Dipole moment in unit cell = 0.0000 0.0000 1.0546 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000508 Ry/Bohr/e
siesta: 19 -92230.1609 -92230.1593 -92230.1696 0.0002 -3.4925
Dipole moment in unit cell = 0.0000 0.0000 1.0502 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e
siesta: E_KS(eV) = -92230.1602
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.362687 -3.581492 0.487510
----------------------------------------
Max 1.390314
Res 0.366299 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.655972 constrained
Stress-tensor-Voigt (kbar): -28.37 -35.98 -23.78 0.00 -0.56 1.15
(Free)E + p*V (eV/cell) -92174.4204
Target enthalpy (eV/cell) -92230.1705
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 0.475 0.211 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.180 0.226
2 11.221 0.465 0.213 1.980 1.980 1.974 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.235 0.179 0.223
3 11.254 0.494 0.210 1.978 1.982 1.972 1.979 1.970 0.007
0.003 0.002 0.003 0.008 0.235 0.180 0.230
4 11.315 0.529 0.226 1.979 1.969 1.970 1.980 1.970 0.007
0.007 0.004 0.002 0.009 0.239 0.216 0.205
5 11.230 0.475 0.210 1.979 1.982 1.972 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.180 0.226
6 11.221 0.463 0.215 1.980 1.980 1.973 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.235 0.180 0.223
13 11.210 0.344 0.244 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 11.214 0.378 0.220 1.983 1.975 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.201 0.347 0.237 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.241 0.242 0.223
19 11.191 0.365 0.228 1.982 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.223 0.238 0.223
21 11.211 0.345 0.244 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
23 11.186 0.360 0.229 1.982 1.975 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.006 0.223 0.238 0.223
25 11.176 0.330 0.248 1.979 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.225 0.228
26 11.186 0.338 0.241 1.980 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.228 0.231
27 11.176 0.326 0.247 1.980 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.229 0.229
28 11.191 0.346 0.238 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.238 0.228 0.231
29 11.176 0.330 0.248 1.979 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.225 0.228
30 11.191 0.345 0.238 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.238 0.228 0.231
37 11.173 0.345 0.231 1.981 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 11.186 0.359 0.225 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.228
41 11.173 0.345 0.231 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.224
43 11.172 0.336 0.238 1.981 1.975 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.005 0.228 0.232 0.228
45 11.168 0.337 0.236 1.980 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.223
47 11.187 0.362 0.223 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.228
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 0.229 0.226
50 11.164 0.319 0.247 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
51 11.163 0.310 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.235 0.229 0.226
52 11.164 0.315 0.249 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.227
53 11.164 0.307 0.255 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
54 11.164 0.319 0.247 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
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 0.306 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
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 11.154 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 0.305 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 11.154 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 0.248 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 11.207 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 6.784 1.890 -0.049 1.709 1.848 1.657 -0.086 -0.139 -0.078
0.007 0.006 0.006 0.007 0.005
8 6.784 1.882 -0.046 1.707 1.858 1.648 -0.084 -0.137 -0.075
0.008 0.006 0.006 0.007 0.006
9 6.766 1.848 -0.034 1.742 1.778 1.695 -0.094 -0.103 -0.094
0.006 0.003 0.008 0.005 0.006
10 6.773 1.892 -0.050 1.706 1.857 1.631 -0.083 -0.135 -0.077
0.008 0.006 0.006 0.006 0.006
11 6.787 1.887 -0.048 1.705 1.859 1.657 -0.087 -0.140 -0.077
0.007 0.006 0.006 0.006 0.005
12 6.784 1.882 -0.046 1.706 1.859 1.647 -0.084 -0.137 -0.075
0.008 0.006 0.006 0.007 0.006
14 6.820 1.873 -0.051 1.728 1.736 1.809 -0.095 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.815 1.870 -0.050 1.738 1.746 1.785 -0.099 -0.101 -0.110
0.009 0.007 0.006 0.008 0.007
18 6.813 1.870 -0.048 1.741 1.736 1.790 -0.099 -0.099 -0.112
0.008 0.006 0.006 0.008 0.007
20 6.809 1.870 -0.049 1.739 1.748 1.774 -0.099 -0.102 -0.108
0.008 0.006 0.005 0.008 0.007
22 6.818 1.872 -0.051 1.727 1.736 1.809 -0.095 -0.101 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.811 1.871 -0.050 1.740 1.749 1.775 -0.099 -0.102 -0.108
0.008 0.006 0.005 0.008 0.007
31 6.825 1.860 -0.046 1.771 1.757 1.765 -0.106 -0.108 -0.105
0.008 0.007 0.006 0.008 0.006
32 6.818 1.860 -0.045 1.766 1.750 1.768 -0.105 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
33 6.822 1.859 -0.045 1.768 1.759 1.764 -0.105 -0.109 -0.105
0.008 0.007 0.006 0.008 0.006
34 6.825 1.860 -0.045 1.778 1.743 1.773 -0.108 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
35 6.825 1.860 -0.046 1.772 1.757 1.766 -0.106 -0.108 -0.105
0.008 0.007 0.006 0.008 0.006
36 6.825 1.860 -0.045 1.777 1.744 1.773 -0.108 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.838 1.857 -0.046 1.766 1.768 1.779 -0.105 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
40 6.829 1.857 -0.044 1.768 1.759 1.774 -0.105 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.838 1.857 -0.045 1.766 1.768 1.778 -0.105 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
44 6.831 1.857 -0.044 1.767 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.842 1.857 -0.046 1.762 1.775 1.782 -0.104 -0.109 -0.110
0.008 0.007 0.006 0.009 0.006
48 6.829 1.857 -0.044 1.767 1.758 1.774 -0.105 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.837 1.856 -0.045 1.768 1.764 1.779 -0.106 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
56 6.836 1.856 -0.045 1.768 1.761 1.782 -0.106 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.837 1.856 -0.045 1.768 1.764 1.779 -0.106 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
58 6.843 1.856 -0.046 1.774 1.762 1.784 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.838 1.856 -0.045 1.769 1.765 1.780 -0.106 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
60 6.835 1.856 -0.044 1.767 1.761 1.781 -0.106 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
64 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
66 6.844 1.858 -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 -0.047 1.767 1.781 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 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
72 6.843 1.859 -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 -0.051 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 1.721 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 1.763 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 1.722 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 1.713 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 -0.038 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 2.595 1.656 0.009 0.109 0.393 0.188 0.010 0.027 0.028
0.007 0.043 0.053 0.057 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0558
* Maximum dynamic memory allocated = 876 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (fractional):
1.00489967 0.65982932 0.37341722 1 1 Zn
0.50187643 0.66061163 0.37339632 1 2 Zn
1.01229726 0.32739995 0.37318198 1 3 Zn
0.46597976 0.32814802 0.37547328 1 4 Zn
1.00473563 0.99445071 0.37340227 1 5 Zn
0.50426129 0.99480358 0.37324414 1 6 Zn
0.67994757 0.66004801 0.38719503 2 7 O
0.18548705 0.65911797 0.38470905 2 8 O
0.67024369 0.33112213 0.38510034 2 9 O
0.19535573 0.32742247 0.38342753 2 10 O
0.68209186 0.99938109 0.38608400 2 11 O
0.18452068 0.99544142 0.38455282 2 12 O
0.23495708 0.15714229 0.35044554 1 13 Zn
0.43030868 0.15650855 0.34518858 2 14 O
0.73318978 0.82796993 0.35377790 1 15 Zn
0.92848799 0.82673672 0.34877361 2 16 O
0.23312145 0.82746807 0.35154722 1 17 Zn
0.42857505 0.82922743 0.34805469 2 18 O
0.73475479 0.50550020 0.35028292 1 19 Zn
0.92769994 0.49126845 0.34956318 2 20 O
0.23541104 0.49692109 0.35038779 1 21 Zn
0.43120579 0.49906356 0.34543487 2 22 O
0.73526790 0.15834082 0.35016966 1 23 Zn
0.92792900 0.16310834 0.34952510 2 24 O
0.49470008 0.16007600 0.28057650 1 25 Zn
0.99417320 0.82737490 0.28383192 1 26 Zn
0.49436189 0.82745294 0.28374502 1 27 Zn
0.99295523 0.49412853 0.28430077 1 28 Zn
0.49474542 0.49456925 0.28058639 1 29 Zn
0.99303323 0.16063987 0.28426285 1 30 Zn
0.18465439 0.16038930 0.28413496 2 31 O
0.68717785 0.82697620 0.28643131 2 32 O
0.18529240 0.82706354 0.28519917 2 33 O
0.68680171 0.49238139 0.28449476 2 34 O
0.18468325 0.49373788 0.28412306 2 35 O
0.68676296 0.16240556 0.28465814 2 36 O
0.24403109 0.99312708 0.25170303 1 37 Zn
0.43683612 0.99120056 0.25147937 2 38 O
0.74447471 0.66163952 0.25200394 1 39 Zn
0.93697133 0.66061386 0.25215017 2 40 O
0.24406482 0.66179497 0.25168707 1 41 Zn
0.43678090 0.66309489 0.25149783 2 42 O
0.74542174 0.32744021 0.25013547 1 43 Zn
0.93779736 0.32702453 0.25194337 2 44 O
0.24353119 0.32747672 0.25144413 1 45 Zn
0.43594291 0.32706004 0.25090578 2 46 O
0.74443218 0.99373831 0.25222756 1 47 Zn
0.93687412 0.99350779 0.25214052 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
0.64677813 0.32739422 0.44243592 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 -0.5320 D
Electric field for dipole correction = 0.000000 0.000000 0.000256 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.5569 -92229.5247 -92229.5349 0.0952 -3.5801
Dipole moment in unit cell = 0.0000 0.0000 14.5627 D
Electric field for dipole correction = -0.000000 -0.000000 -0.007019 Ry/Bohr/e
siesta: 2 -92251.3894 -92229.0146 -92229.0232 1.9508 -2.8318
Dipole moment in unit cell = -0.0000 -0.0000 -0.2103 D
Electric field for dipole correction = 0.000000 0.000000 0.000101 Ry/Bohr/e
siesta: 3 -92230.5002 -92229.5457 -92229.7197 0.0928 -3.5647
Dipole moment in unit cell = 0.0000 0.0000 1.0476 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000505 Ry/Bohr/e
siesta: 4 -92230.3797 -92229.6199 -92229.6284 0.0810 -3.5552
Dipole moment in unit cell = 0.0000 0.0000 0.9782 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000471 Ry/Bohr/e
siesta: 5 -92230.3776 -92229.6299 -92229.6387 0.0799 -3.5499
Dipole moment in unit cell = 0.0000 0.0000 0.5869 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e
siesta: 6 -92230.3590 -92229.9217 -92229.9304 0.0386 -3.4737
Dipole moment in unit cell = 0.0000 0.0000 0.7829 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: 7 -92230.3584 -92229.9225 -92229.9324 0.0380 -3.4849
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: 8 -92230.3587 -92229.9585 -92229.9690 0.0346 -3.4726
Dipole moment in unit cell = 0.0000 0.0000 0.9157 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e
siesta: 9 -92230.3494 -92230.2187 -92230.2284 0.0070 -3.5192
Dipole moment in unit cell = 0.0000 0.0000 0.9026 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e
siesta: 10 -92230.3480 -92230.2371 -92230.2464 0.0061 -3.5206
Dipole moment in unit cell = 0.0000 0.0000 0.7800 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e
siesta: 11 -92230.3457 -92230.3120 -92230.3212 0.0034 -3.5146
Dipole moment in unit cell = 0.0000 0.0000 0.8276 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e
siesta: 12 -92230.3449 -92230.3219 -92230.3310 0.0023 -3.5161
Dipole moment in unit cell = 0.0000 0.0000 0.8235 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e
siesta: 13 -92230.3449 -92230.3299 -92230.3390 0.0013 -3.5143
Dipole moment in unit cell = 0.0000 0.0000 0.8392 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e
siesta: 14 -92230.3448 -92230.3361 -92230.3453 0.0014 -3.5150
Dipole moment in unit cell = 0.0000 0.0000 0.8263 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: 15 -92230.3448 -92230.3383 -92230.3475 0.0008 -3.5144
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: 16 -92230.3447 -92230.3426 -92230.3518 0.0003 -3.5145
Dipole moment in unit cell = 0.0000 0.0000 0.8272 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e
siesta: E_KS(eV) = -92230.3428
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.965732 -3.315416 -1.132250
----------------------------------------
Max 1.385088
Res 0.370038 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.851802 constrained
Stress-tensor-Voigt (kbar): -26.61 -36.97 -21.03 0.01 -0.43 0.94
(Free)E + p*V (eV/cell) -92176.8427
Target enthalpy (eV/cell) -92230.3520
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 0.470 0.212 1.978 1.981 1.971 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.233 0.180 0.228
2 11.210 0.449 0.221 1.979 1.979 1.973 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.222
3 11.247 0.486 0.214 1.978 1.982 1.972 1.979 1.971 0.007
0.003 0.002 0.003 0.008 0.234 0.180 0.230
4 11.309 0.531 0.219 1.980 1.969 1.971 1.980 1.972 0.007
0.007 0.005 0.003 0.009 0.238 0.213 0.206
5 11.223 0.467 0.213 1.979 1.981 1.971 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.232 0.180 0.227
6 11.210 0.448 0.222 1.979 1.980 1.973 1.977 1.971 0.007
0.003 0.002 0.003 0.008 0.236 0.180 0.222
13 11.215 0.348 0.244 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.246 0.245 0.222
15 11.227 0.393 0.215 1.983 1.975 1.978 1.983 1.974 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.222
17 11.213 0.368 0.228 1.983 1.973 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.221
19 11.203 0.386 0.222 1.983 1.974 1.975 1.980 1.975 0.003
0.006 0.007 0.006 0.005 0.221 0.239 0.222
21 11.218 0.349 0.244 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.247 0.245 0.222
23 11.197 0.381 0.221 1.982 1.975 1.975 1.980 1.974 0.004
0.006 0.007 0.005 0.006 0.220 0.238 0.222
25 11.173 0.331 0.246 1.979 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.234 0.224 0.227
26 11.187 0.342 0.239 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.227 0.231
27 11.182 0.336 0.242 1.980 1.973 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.228 0.230
28 11.193 0.352 0.235 1.981 1.973 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.225 0.232
29 11.174 0.334 0.245 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.234 0.223 0.227
30 11.193 0.351 0.236 1.981 1.973 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.232
37 11.184 0.363 0.222 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.223
39 11.196 0.377 0.216 1.981 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.233 0.227
41 11.184 0.363 0.223 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.223
43 11.182 0.354 0.228 1.981 1.975 1.976 1.979 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.232 0.226
45 11.179 0.356 0.226 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.222
47 11.197 0.379 0.215 1.981 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.232 0.227
49 11.167 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
50 11.166 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
51 11.166 0.316 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
52 11.166 0.320 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.227
53 11.164 0.308 0.255 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
54 11.166 0.324 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 0.226
61 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 0.230 0.228 0.229
63 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
65 11.156 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
67 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 0.229 0.228 0.230
69 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 0.230 0.228 0.229
71 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 0.229 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 11.192 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
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 11.208 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 11.208 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 6.786 1.893 -0.051 1.707 1.842 1.665 -0.086 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.776 1.886 -0.046 1.701 1.850 1.648 -0.083 -0.136 -0.076
0.007 0.006 0.006 0.007 0.005
9 6.799 1.861 -0.043 1.748 1.828 1.686 -0.096 -0.122 -0.092
0.006 0.004 0.008 0.005 0.006
10 6.773 1.894 -0.051 1.706 1.858 1.630 -0.082 -0.135 -0.078
0.008 0.006 0.006 0.006 0.006
11 6.786 1.891 -0.050 1.702 1.854 1.662 -0.086 -0.140 -0.077
0.007 0.006 0.006 0.007 0.005
12 6.779 1.885 -0.046 1.702 1.852 1.650 -0.083 -0.137 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.818 1.872 -0.051 1.730 1.733 1.808 -0.096 -0.101 -0.115
0.009 0.007 0.006 0.008 0.006
16 6.810 1.871 -0.049 1.725 1.751 1.787 -0.095 -0.102 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.816 1.870 -0.049 1.733 1.745 1.791 -0.096 -0.101 -0.113
0.009 0.006 0.005 0.008 0.007
20 6.810 1.871 -0.050 1.734 1.756 1.772 -0.096 -0.104 -0.108
0.008 0.007 0.005 0.008 0.007
22 6.822 1.873 -0.052 1.728 1.736 1.813 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.812 1.871 -0.050 1.735 1.757 1.773 -0.097 -0.104 -0.108
0.008 0.007 0.005 0.008 0.007
31 6.816 1.860 -0.045 1.766 1.755 1.760 -0.104 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.806 1.861 -0.043 1.761 1.741 1.765 -0.103 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
33 6.818 1.860 -0.045 1.769 1.754 1.763 -0.105 -0.108 -0.104
0.008 0.006 0.006 0.008 0.006
34 6.816 1.861 -0.044 1.772 1.738 1.771 -0.106 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.816 1.860 -0.045 1.767 1.754 1.760 -0.104 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.819 1.861 -0.045 1.773 1.739 1.773 -0.106 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.838 1.858 -0.046 1.762 1.770 1.780 -0.104 -0.108 -0.111
0.008 0.007 0.006 0.008 0.006
40 6.830 1.858 -0.045 1.763 1.759 1.778 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.838 1.858 -0.046 1.762 1.769 1.780 -0.103 -0.108 -0.110
0.008 0.007 0.006 0.008 0.006
44 6.830 1.858 -0.045 1.763 1.757 1.780 -0.104 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.843 1.858 -0.047 1.759 1.776 1.784 -0.103 -0.109 -0.111
0.008 0.007 0.006 0.009 0.006
48 6.830 1.858 -0.045 1.763 1.759 1.778 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.833 1.856 -0.044 1.767 1.762 1.777 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.856 -0.044 1.766 1.759 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 1.856 -0.044 1.767 1.762 1.777 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.839 1.857 -0.046 1.773 1.760 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 1.767 1.763 1.779 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.830 1.856 -0.044 1.765 1.759 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.858 -0.047 1.767 1.780 1.774 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.858 -0.047 1.767 1.782 1.773 -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 1.774 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.858 -0.047 1.767 1.780 1.774 -0.105 -0.112 -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 1.721 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 1.721 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 1.643 -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 2.540 1.611 0.012 0.116 0.389 0.171 0.014 0.019 0.028
0.007 0.047 0.051 0.059 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 876 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
1.00488789 0.65989313 0.37340305 1 1 Zn
0.50178612 0.66068129 0.37341575 1 2 Zn
1.01207923 0.32738120 0.37316863 1 3 Zn
0.46614433 0.32810957 0.37525987 1 4 Zn
1.00469114 0.99441541 0.37338554 1 5 Zn
0.50410887 0.99490720 0.37326947 1 6 Zn
0.67999901 0.66011562 0.38700613 2 7 O
0.18533312 0.65929706 0.38452681 2 8 O
0.67064281 0.33109772 0.38493523 2 9 O
0.19504625 0.32746230 0.38329646 2 10 O
0.68205600 0.99934715 0.38589970 2 11 O
0.18442472 0.99532553 0.38437486 2 12 O
0.23477860 0.15722723 0.35028327 1 13 Zn
0.43016494 0.15652288 0.34513545 2 14 O
0.73322991 0.82804349 0.35354235 1 15 Zn
0.92826041 0.82677954 0.34863504 2 16 O
0.23301489 0.82749431 0.35142592 1 17 Zn
0.42838539 0.82919870 0.34791623 2 18 O
0.73466545 0.50530468 0.35012429 1 19 Zn
0.92751871 0.49134764 0.34942015 2 20 O
0.23521139 0.49697406 0.35022437 1 21 Zn
0.43102064 0.49912710 0.34536047 2 22 O
0.73515777 0.15852219 0.35005172 1 23 Zn
0.92772446 0.16310414 0.34938145 2 24 O
0.49475946 0.16005407 0.28056397 1 25 Zn
0.99417129 0.82739928 0.28386201 1 26 Zn
0.49445432 0.82747754 0.28376328 1 27 Zn
0.99300588 0.49414409 0.28428217 1 28 Zn
0.49479769 0.49463873 0.28057214 1 29 Zn
0.99307347 0.16066733 0.28424897 1 30 Zn
0.18467856 0.16043827 0.28404968 2 31 O
0.68707731 0.82700934 0.28630090 2 32 O
0.18530355 0.82709589 0.28509225 2 33 O
0.68677775 0.49235237 0.28444973 2 34 O
0.18470053 0.49375038 0.28403746 2 35 O
0.68674687 0.16250624 0.28460336 2 36 O
0.24401048 0.99318699 0.25165108 1 37 Zn
0.43676121 0.99124812 0.25143692 2 38 O
0.74445115 0.66161106 0.25192315 1 39 Zn
0.93684487 0.66065999 0.25210924 2 40 O
0.24403939 0.66176382 0.25163783 1 41 Zn
0.43670467 0.66313823 0.25144975 2 42 O
0.74538912 0.32745901 0.25008273 1 43 Zn
0.93769093 0.32706607 0.25190380 2 44 O
0.24355606 0.32749069 0.25139106 1 45 Zn
0.43586115 0.32710894 0.25089458 2 46 O
0.74440316 0.99377842 0.25214797 1 47 Zn
0.93675949 0.99353877 0.25209828 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
0.64622184 0.32739202 0.44246939 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 0.9903 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.3489 -92230.4086 -92230.4178 0.0261 -3.5169
Dipole moment in unit cell = -0.0000 -0.0000 -0.9969 D
Electric field for dipole correction = 0.000000 0.000000 0.000480 Ry/Bohr/e
siesta: 2 -92230.5242 -92230.3286 -92230.3384 0.0642 -3.5458
Dipole moment in unit cell = 0.0000 0.0000 0.7795 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e
siesta: 3 -92230.3482 -92230.4015 -92230.4102 0.0229 -3.5055
Dipole moment in unit cell = 0.0000 0.0000 0.7872 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e
siesta: 4 -92230.3481 -92230.4009 -92230.4101 0.0227 -3.5061
Dipole moment in unit cell = 0.0000 0.0000 0.8572 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e
siesta: 5 -92230.3495 -92230.3573 -92230.3666 0.0062 -3.5229
Dipole moment in unit cell = 0.0000 0.0000 0.9386 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e
siesta: 6 -92230.3484 -92230.3545 -92230.3635 0.0037 -3.5252
Dipole moment in unit cell = 0.0000 0.0000 0.8650 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000417 Ry/Bohr/e
siesta: 7 -92230.3475 -92230.3471 -92230.3563 0.0014 -3.5137
Dipole moment in unit cell = 0.0000 0.0000 0.8341 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e
siesta: 8 -92230.3477 -92230.3471 -92230.3564 0.0010 -3.5116
Dipole moment in unit cell = 0.0000 0.0000 0.8514 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 9 -92230.3475 -92230.3468 -92230.3560 0.0004 -3.5121
Dipole moment in unit cell = 0.0000 0.0000 0.8515 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: E_KS(eV) = -92230.3467
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.065862 -3.327203 -1.327542
----------------------------------------
Max 1.385442
Res 0.366031 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.710001 constrained
Stress-tensor-Voigt (kbar): -26.74 -36.88 -21.20 0.01 -0.45 0.97
(Free)E + p*V (eV/cell) -92176.7088
Target enthalpy (eV/cell) -92230.3560
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 0.470 0.212 1.979 1.981 1.972 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.180 0.227
2 11.211 0.450 0.220 1.979 1.979 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.222
3 11.247 0.486 0.213 1.978 1.982 1.972 1.979 1.971 0.007
0.003 0.002 0.003 0.008 0.234 0.180 0.230
4 11.309 0.531 0.219 1.980 1.969 1.971 1.980 1.971 0.007
0.007 0.005 0.003 0.009 0.238 0.213 0.205
5 11.224 0.467 0.213 1.979 1.982 1.971 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.232 0.180 0.227
6 11.211 0.449 0.221 1.979 1.980 1.973 1.977 1.971 0.007
0.003 0.002 0.003 0.008 0.236 0.180 0.222
13 11.215 0.347 0.244 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.246 0.245 0.222
15 11.226 0.392 0.216 1.983 1.975 1.977 1.983 1.974 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.222
17 11.212 0.366 0.228 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.221
19 11.202 0.384 0.222 1.983 1.974 1.975 1.980 1.975 0.003
0.006 0.007 0.006 0.005 0.221 0.239 0.222
21 11.217 0.348 0.244 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.247 0.245 0.222
23 11.196 0.379 0.222 1.982 1.975 1.975 1.980 1.974 0.004
0.006 0.007 0.005 0.006 0.220 0.238 0.222
25 11.173 0.331 0.247 1.979 1.974 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.234 0.224 0.227
26 11.187 0.342 0.239 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.227 0.231
27 11.182 0.335 0.243 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.228 0.230
28 11.193 0.351 0.235 1.981 1.973 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.232
29 11.174 0.333 0.245 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.234 0.224 0.227
30 11.193 0.350 0.236 1.981 1.973 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.232
37 11.183 0.362 0.223 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.223
39 11.196 0.375 0.217 1.981 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.233 0.227
41 11.183 0.362 0.223 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.223
43 11.181 0.352 0.229 1.981 1.975 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.232 0.227
45 11.178 0.355 0.227 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.222
47 11.196 0.378 0.215 1.981 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.232 0.227
49 11.166 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 0.226
50 11.166 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 11.165 0.316 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
52 11.166 0.319 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.227
53 11.164 0.308 0.255 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
54 11.166 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
61 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 0.230 0.228 0.229
63 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
65 11.156 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
67 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 0.229 0.228 0.230
69 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 0.230 0.228 0.229
71 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 0.229 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 11.192 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
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 0.478 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 0.477 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 6.786 1.893 -0.050 1.707 1.843 1.664 -0.086 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.776 1.885 -0.046 1.702 1.851 1.648 -0.083 -0.136 -0.076
0.007 0.006 0.006 0.007 0.005
9 6.796 1.859 -0.042 1.747 1.823 1.687 -0.096 -0.120 -0.092
0.006 0.004 0.008 0.005 0.006
10 6.773 1.894 -0.051 1.706 1.858 1.630 -0.082 -0.135 -0.078
0.008 0.006 0.006 0.006 0.006
11 6.787 1.890 -0.050 1.702 1.854 1.662 -0.086 -0.140 -0.077
0.007 0.006 0.006 0.007 0.005
12 6.779 1.884 -0.046 1.703 1.852 1.649 -0.083 -0.137 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.818 1.872 -0.051 1.730 1.734 1.808 -0.095 -0.101 -0.115
0.009 0.007 0.006 0.008 0.006
16 6.811 1.871 -0.049 1.726 1.750 1.787 -0.096 -0.102 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.815 1.870 -0.049 1.734 1.744 1.791 -0.096 -0.101 -0.112
0.009 0.006 0.005 0.008 0.007
20 6.810 1.871 -0.050 1.735 1.756 1.773 -0.097 -0.104 -0.108
0.008 0.007 0.005 0.008 0.007
22 6.822 1.872 -0.052 1.728 1.736 1.813 -0.095 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.812 1.871 -0.050 1.735 1.756 1.773 -0.097 -0.104 -0.108
0.008 0.007 0.005 0.008 0.007
31 6.817 1.860 -0.045 1.767 1.755 1.761 -0.104 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.807 1.861 -0.043 1.761 1.742 1.766 -0.103 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
33 6.819 1.860 -0.045 1.769 1.754 1.763 -0.105 -0.108 -0.104
0.008 0.006 0.006 0.008 0.006
34 6.817 1.861 -0.044 1.772 1.738 1.771 -0.106 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.817 1.860 -0.045 1.767 1.754 1.760 -0.104 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.819 1.861 -0.045 1.773 1.739 1.773 -0.106 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.838 1.858 -0.046 1.762 1.770 1.780 -0.104 -0.108 -0.111
0.008 0.007 0.006 0.008 0.006
40 6.830 1.858 -0.045 1.763 1.759 1.778 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.838 1.858 -0.046 1.762 1.769 1.780 -0.104 -0.108 -0.110
0.008 0.007 0.006 0.008 0.006
44 6.830 1.858 -0.045 1.764 1.757 1.780 -0.104 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.843 1.858 -0.047 1.759 1.776 1.784 -0.104 -0.109 -0.111
0.008 0.007 0.006 0.009 0.006
48 6.830 1.858 -0.045 1.763 1.759 1.777 -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 1.777 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.832 1.856 -0.044 1.766 1.759 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
57 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
58 6.840 1.857 -0.046 1.773 1.760 1.782 -0.107 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.835 1.856 -0.045 1.767 1.763 1.779 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.831 1.856 -0.044 1.765 1.759 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.858 -0.047 1.767 1.780 1.774 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.767 1.780 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.858 -0.047 1.767 1.782 1.773 -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 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.858 -0.047 1.767 1.780 1.774 -0.105 -0.112 -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 1.721 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 1.721 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 1.643 -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 6.777 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 6.776 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 2.545 1.615 0.012 0.115 0.390 0.172 0.014 0.020 0.028
0.007 0.047 0.052 0.058 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0509
* Maximum dynamic memory allocated = 876 MB
siesta: ==============================
Begin CG move = 18
==============================
outcoor: Atomic coordinates (fractional):
1.00636866 0.66098801 0.37387454 1 1 Zn
0.50222829 0.66359944 0.37352465 1 2 Zn
1.01773250 0.32788990 0.37380024 1 3 Zn
0.46322389 0.32749154 0.37760172 1 4 Zn
1.00543341 0.99407119 0.37382051 1 5 Zn
0.50432220 0.99288761 0.37336177 1 6 Zn
0.68182205 0.65980225 0.38873001 2 7 O
0.18598034 0.65902000 0.38593613 2 8 O
0.66864196 0.33065588 0.38450911 2 9 O
0.19715116 0.32700463 0.38460910 2 10 O
0.68563911 0.99964299 0.38768493 2 11 O
0.18510424 0.99506904 0.38593579 2 12 O
0.23737711 0.15650683 0.35097164 1 13 Zn
0.43135144 0.15809236 0.34592860 2 14 O
0.73551937 0.82817361 0.35541993 1 15 Zn
0.92905615 0.82683597 0.35020036 2 16 O
0.23702904 0.82763720 0.35339951 1 17 Zn
0.43016286 0.82805343 0.34962501 2 18 O
0.73579975 0.50558831 0.35051350 1 19 Zn
0.92829092 0.49081383 0.35080151 2 20 O
0.23731050 0.49670834 0.35090913 1 21 Zn
0.43180889 0.49708992 0.34588331 2 22 O
0.73550032 0.15763096 0.35029091 1 23 Zn
0.92927769 0.16364721 0.35081009 2 24 O
0.49483076 0.16104263 0.28103371 1 25 Zn
0.99423707 0.82748385 0.28320080 1 26 Zn
0.49462083 0.82755364 0.28349836 1 27 Zn
0.99373451 0.49420482 0.28381978 1 28 Zn
0.49495365 0.49393874 0.28100510 1 29 Zn
0.99391055 0.16080585 0.28374758 1 30 Zn
0.18489388 0.16025160 0.28560415 2 31 O
0.68779326 0.82726931 0.28819745 2 32 O
0.18582179 0.82732048 0.28662058 2 33 O
0.68723325 0.49347006 0.28595851 2 34 O
0.18499507 0.49448553 0.28563839 2 35 O
0.68709486 0.16192978 0.28598029 2 36 O
0.24384456 0.99354131 0.25177379 1 37 Zn
0.43569315 0.99168672 0.25158567 2 38 O
0.74415129 0.66231392 0.25185989 1 39 Zn
0.93654119 0.66014765 0.25239912 2 40 O
0.24387460 0.66156414 0.25176153 1 41 Zn
0.43573264 0.66250601 0.25171399 2 42 O
0.74506779 0.32770315 0.25097005 1 43 Zn
0.93706319 0.32724218 0.25237717 2 44 O
0.24297951 0.32747618 0.25181502 1 45 Zn
0.43501990 0.32720987 0.25111305 2 46 O
0.74414074 0.99310342 0.25188081 1 47 Zn
0.93634999 0.99428901 0.25240940 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
0.65084230 0.32727081 0.44401671 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 -0.4939 D
Electric field for dipole correction = 0.000000 0.000000 0.000238 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6092 -92229.4481 -92229.4574 0.0770 -3.5856
Dipole moment in unit cell = 0.0000 0.0000 12.6835 D
Electric field for dipole correction = -0.000000 -0.000000 -0.006113 Ry/Bohr/e
siesta: 2 -92245.4465 -92229.4512 -92229.4598 1.6754 -3.0650
Dipole moment in unit cell = -0.0000 -0.0000 -0.0732 D
Electric field for dipole correction = 0.000000 0.000000 0.000035 Ry/Bohr/e
siesta: 3 -92230.5498 -92229.4886 -92229.6735 0.0618 -3.5679
Dipole moment in unit cell = 0.0000 0.0000 0.8712 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000420 Ry/Bohr/e
siesta: 4 -92230.4952 -92229.5810 -92229.5896 0.0440 -3.5795
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: 5 -92230.4936 -92229.5843 -92229.5945 0.0440 -3.5755
Dipole moment in unit cell = 0.0000 0.0000 0.0278 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000013 Ry/Bohr/e
siesta: 6 -92230.4833 -92229.9281 -92229.9381 0.0263 -3.5009
Dipole moment in unit cell = 0.0000 0.0000 0.3984 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000192 Ry/Bohr/e
siesta: 7 -92230.4791 -92229.9432 -92229.9523 0.0183 -3.5083
Dipole moment in unit cell = 0.0000 0.0000 0.1708 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000082 Ry/Bohr/e
siesta: 8 -92230.4802 -92230.0084 -92230.0183 0.0175 -3.5008
Dipole moment in unit cell = 0.0000 0.0000 0.5494 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e
siesta: 9 -92230.4691 -92230.2608 -92230.2701 0.0112 -3.5350
Dipole moment in unit cell = 0.0000 0.0000 0.5341 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000257 Ry/Bohr/e
siesta: 10 -92230.4669 -92230.2822 -92230.2912 0.0093 -3.5330
Dipole moment in unit cell = 0.0000 0.0000 0.5275 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e
siesta: 11 -92230.4644 -92230.4076 -92230.4167 0.0028 -3.5305
Dipole moment in unit cell = 0.0000 0.0000 0.5200 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e
siesta: 12 -92230.4639 -92230.4213 -92230.4305 0.0016 -3.5307
Dipole moment in unit cell = 0.0000 0.0000 0.5219 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e
siesta: 13 -92230.4639 -92230.4321 -92230.4413 0.0012 -3.5316
Dipole moment in unit cell = 0.0000 0.0000 0.5355 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000258 Ry/Bohr/e
siesta: 14 -92230.4636 -92230.4535 -92230.4628 0.0007 -3.5323
Dipole moment in unit cell = 0.0000 0.0000 0.5320 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e
siesta: 15 -92230.4637 -92230.4546 -92230.4638 0.0007 -3.5322
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: 16 -92230.4636 -92230.4587 -92230.4679 0.0003 -3.5326
Dipole moment in unit cell = 0.0000 0.0000 0.5394 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e
siesta: E_KS(eV) = -92230.4608
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.333738 -3.546818 -1.454270
----------------------------------------
Max 1.379970
Res 0.366700 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.658297 constrained
Stress-tensor-Voigt (kbar): -25.95 -35.41 -17.84 0.18 -0.27 0.11
(Free)E + p*V (eV/cell) -92180.3732
Target enthalpy (eV/cell) -92230.4701
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 0.462 0.214 1.978 1.982 1.971 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.181 0.227
2 11.209 0.448 0.220 1.978 1.979 1.973 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.235 0.179 0.223
3 11.241 0.475 0.217 1.977 1.983 1.971 1.978 1.969 0.008
0.003 0.002 0.003 0.008 0.235 0.182 0.228
4 11.298 0.525 0.214 1.981 1.969 1.972 1.980 1.972 0.007
0.007 0.005 0.003 0.009 0.236 0.209 0.209
5 11.216 0.458 0.214 1.978 1.981 1.971 1.980 1.970 0.007
0.004 0.002 0.002 0.008 0.233 0.180 0.226
6 11.216 0.457 0.218 1.978 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.235 0.178 0.224
13 11.213 0.344 0.244 1.983 1.973 1.977 1.982 1.974 0.002
0.006 0.006 0.003 0.004 0.246 0.244 0.223
15 11.227 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.240 0.242 0.224
17 11.213 0.368 0.227 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.219
19 11.198 0.381 0.222 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.005 0.222 0.237 0.222
21 11.215 0.343 0.245 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.006 0.003 0.005 0.246 0.244 0.224
23 11.193 0.377 0.222 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.007 0.005 0.006 0.222 0.237 0.222
25 11.176 0.341 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.233 0.224 0.226
26 11.193 0.358 0.231 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.225 0.231
27 11.193 0.356 0.234 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.225 0.230
28 11.194 0.358 0.232 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
29 11.175 0.340 0.241 1.979 1.975 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.233 0.224 0.226
30 11.194 0.357 0.232 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
37 11.193 0.377 0.216 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.223
39 11.206 0.392 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.233 0.226
41 11.193 0.377 0.216 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.223
43 11.191 0.370 0.221 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
45 11.190 0.373 0.219 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.223
47 11.206 0.394 0.208 1.982 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.232 0.226
49 11.168 0.320 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.228 0.226
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 0.235 0.227 0.226
51 11.169 0.321 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.228 0.226
52 11.170 0.327 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.227
53 11.167 0.314 0.252 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.226
54 11.171 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
61 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
63 11.157 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 0.229 0.229
65 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 0.229 0.228 0.229
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 0.229
69 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 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 0.229 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 0.249 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 0.338 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
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 0.338 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 0.168 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 6.777 1.897 -0.051 1.706 1.835 1.660 -0.085 -0.138 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.776 1.885 -0.046 1.702 1.851 1.649 -0.083 -0.137 -0.076
0.007 0.006 0.006 0.007 0.005
9 6.771 1.852 -0.036 1.745 1.796 1.676 -0.094 -0.108 -0.089
0.006 0.004 0.008 0.005 0.006
10 6.778 1.895 -0.053 1.714 1.855 1.630 -0.085 -0.135 -0.077
0.008 0.006 0.007 0.007 0.006
11 6.776 1.896 -0.050 1.699 1.844 1.657 -0.084 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.885 -0.046 1.702 1.851 1.652 -0.083 -0.137 -0.077
0.007 0.006 0.006 0.007 0.005
14 6.820 1.872 -0.051 1.735 1.732 1.809 -0.097 -0.102 -0.115
0.009 0.007 0.006 0.008 0.006
16 6.813 1.870 -0.049 1.722 1.758 1.785 -0.094 -0.105 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.829 1.870 -0.051 1.729 1.759 1.797 -0.093 -0.105 -0.114
0.009 0.007 0.005 0.009 0.007
20 6.803 1.869 -0.048 1.730 1.758 1.764 -0.095 -0.105 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.872 -0.050 1.733 1.732 1.810 -0.097 -0.101 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.803 1.869 -0.048 1.728 1.757 1.768 -0.094 -0.105 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.815 1.861 -0.045 1.769 1.751 1.760 -0.105 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.862 -0.042 1.761 1.733 1.757 -0.102 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.806 1.861 -0.043 1.765 1.748 1.754 -0.103 -0.106 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.816 1.861 -0.044 1.773 1.736 1.771 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.815 1.861 -0.045 1.769 1.750 1.760 -0.105 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.818 1.861 -0.045 1.774 1.737 1.772 -0.107 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.835 1.859 -0.046 1.761 1.769 1.777 -0.103 -0.108 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.831 1.859 -0.045 1.760 1.763 1.778 -0.103 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
42 6.835 1.858 -0.046 1.760 1.769 1.777 -0.103 -0.108 -0.109
0.008 0.007 0.006 0.008 0.006
44 6.831 1.859 -0.045 1.761 1.761 1.779 -0.103 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.842 1.859 -0.047 1.759 1.777 1.780 -0.103 -0.109 -0.111
0.008 0.007 0.006 0.009 0.006
48 6.831 1.859 -0.045 1.760 1.763 1.778 -0.103 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.767 1.760 1.777 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.831 1.857 -0.045 1.767 1.756 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.767 1.760 1.777 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.835 1.857 -0.045 1.770 1.757 1.780 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.833 1.857 -0.045 1.767 1.760 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 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
62 6.842 1.859 -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 6.842 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
66 6.843 1.859 -0.048 1.766 1.781 1.773 -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 1.774 -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 1.780 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 1.766 1.780 1.774 -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 1.869 -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 1.816 -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 1.643 -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 -0.084 -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 2.560 1.643 0.010 0.114 0.389 0.165 0.012 0.026 0.026
0.007 0.046 0.052 0.056 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 876 MB
siesta: ==============================
Begin CG move = 19
==============================
outcoor: Atomic coordinates (fractional):
1.00592730 0.66066167 0.37373401 1 1 Zn
0.50209650 0.66272966 0.37349219 1 2 Zn
1.01604748 0.32773828 0.37361198 1 3 Zn
0.46409436 0.32767575 0.37690371 1 4 Zn
1.00521217 0.99417379 0.37369086 1 5 Zn
0.50425861 0.99348957 0.37333426 1 6 Zn
0.68127867 0.65989565 0.38821619 2 7 O
0.18578743 0.65910258 0.38551607 2 8 O
0.66923833 0.33078758 0.38463612 2 9 O
0.19652377 0.32714104 0.38421785 2 10 O
0.68457112 0.99955482 0.38715282 2 11 O
0.18490170 0.99514549 0.38547054 2 12 O
0.23660260 0.15672155 0.35076647 1 13 Zn
0.43099779 0.15762456 0.34569220 2 14 O
0.73483697 0.82813482 0.35486030 1 15 Zn
0.92881897 0.82681915 0.34973380 2 16 O
0.23583258 0.82759461 0.35281126 1 17 Zn
0.42963307 0.82839479 0.34911569 2 18 O
0.73546166 0.50550377 0.35039749 1 19 Zn
0.92806076 0.49097294 0.35038978 2 20 O
0.23668483 0.49678754 0.35070503 1 21 Zn
0.43157395 0.49769712 0.34572748 2 22 O
0.73539822 0.15789660 0.35021962 1 23 Zn
0.92881473 0.16348534 0.35038427 2 24 O
0.49480951 0.16074798 0.28089370 1 25 Zn
0.99421746 0.82745864 0.28339788 1 26 Zn
0.49457120 0.82753095 0.28357732 1 27 Zn
0.99351733 0.49418672 0.28395760 1 28 Zn
0.49490717 0.49414738 0.28087605 1 29 Zn
0.99366105 0.16076457 0.28389703 1 30 Zn
0.18482970 0.16030724 0.28514083 2 31 O
0.68757986 0.82719182 0.28763216 2 32 O
0.18566732 0.82725354 0.28616504 2 33 O
0.68709748 0.49313692 0.28550880 2 34 O
0.18490728 0.49426641 0.28516121 2 35 O
0.68699114 0.16210160 0.28556988 2 36 O
0.24389401 0.99343570 0.25173722 1 37 Zn
0.43601149 0.99155599 0.25154133 2 38 O
0.74424067 0.66210442 0.25187875 1 39 Zn
0.93663171 0.66030036 0.25231272 2 40 O
0.24392372 0.66162366 0.25172466 1 41 Zn
0.43602236 0.66269445 0.25163523 2 42 O
0.74516357 0.32763038 0.25070557 1 43 Zn
0.93725030 0.32718969 0.25223608 2 44 O
0.24315136 0.32748051 0.25168865 1 45 Zn
0.43527065 0.32717979 0.25104793 2 46 O
0.74421896 0.99330461 0.25196044 1 47 Zn
0.93647204 0.99406539 0.25231666 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
0.64946512 0.32730694 0.44355551 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 1.0096 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.5019 -92230.7576 -92230.7668 0.0328 -3.5375
Dipole moment in unit cell = -0.0000 -0.0000 -4.3093 D
Electric field for dipole correction = 0.000000 0.000000 0.002077 Ry/Bohr/e
siesta: 2 -92231.4962 -92230.3385 -92230.3492 0.0932 -3.9336
Dipole moment in unit cell = 0.0000 0.0000 0.2987 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000144 Ry/Bohr/e
siesta: 3 -92230.4973 -92230.7180 -92230.7266 0.0255 -3.5071
Dipole moment in unit cell = 0.0000 0.0000 0.4665 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: 4 -92230.4931 -92230.7254 -92230.7343 0.0260 -3.5102
Dipole moment in unit cell = 0.0000 0.0000 0.2341 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000113 Ry/Bohr/e
siesta: 5 -92230.4995 -92230.6935 -92230.7026 0.0230 -3.5102
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: 6 -92230.4921 -92230.5823 -92230.5912 0.0107 -3.5395
Dipole moment in unit cell = 0.0000 0.0000 0.8192 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e
siesta: 7 -92230.4913 -92230.5635 -92230.5725 0.0085 -3.5456
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: 8 -92230.4888 -92230.5021 -92230.5114 0.0036 -3.5254
Dipole moment in unit cell = 0.0000 0.0000 0.5978 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000288 Ry/Bohr/e
siesta: 9 -92230.4888 -92230.4993 -92230.5086 0.0032 -3.5235
Dipole moment in unit cell = 0.0000 0.0000 0.6265 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e
siesta: 10 -92230.4882 -92230.4858 -92230.4951 0.0011 -3.5254
Dipole moment in unit cell = 0.0000 0.0000 0.6225 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: 11 -92230.4882 -92230.4858 -92230.4950 0.0009 -3.5252
Dipole moment in unit cell = 0.0000 0.0000 0.6279 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e
siesta: 12 -92230.4882 -92230.4862 -92230.4954 0.0005 -3.5253
Dipole moment in unit cell = 0.0000 0.0000 0.6292 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e
siesta: 13 -92230.4881 -92230.4863 -92230.4955 0.0004 -3.5253
Dipole moment in unit cell = 0.0000 0.0000 0.6300 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e
siesta: E_KS(eV) = -92230.4870
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.711227 -3.472617 -1.457036
----------------------------------------
Max 1.381926
Res 0.354282 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.377347 constrained
Stress-tensor-Voigt (kbar): -26.27 -35.86 -18.83 0.13 -0.33 0.35
(Free)E + p*V (eV/cell) -92179.2869
Target enthalpy (eV/cell) -92230.4963
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 0.464 0.214 1.978 1.982 1.971 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.181 0.227
2 11.209 0.449 0.220 1.979 1.979 1.973 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.235 0.179 0.222
3 11.242 0.478 0.216 1.978 1.983 1.971 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.235 0.181 0.229
4 11.301 0.527 0.215 1.981 1.969 1.971 1.980 1.972 0.007
0.007 0.005 0.003 0.009 0.237 0.210 0.208
5 11.218 0.461 0.214 1.978 1.981 1.971 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.180 0.227
6 11.214 0.454 0.219 1.978 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.179 0.223
13 11.213 0.345 0.244 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.006 0.003 0.005 0.246 0.244 0.223
15 11.227 0.389 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.239 0.242 0.223
17 11.213 0.367 0.227 1.983 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.220
19 11.199 0.382 0.222 1.983 1.974 1.975 1.980 1.975 0.003
0.006 0.007 0.006 0.005 0.222 0.238 0.222
21 11.215 0.345 0.245 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.006 0.003 0.005 0.247 0.245 0.223
23 11.194 0.377 0.222 1.983 1.975 1.974 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.221 0.237 0.222
25 11.175 0.338 0.242 1.979 1.975 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.233 0.224 0.226
26 11.191 0.354 0.233 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.226 0.231
27 11.189 0.350 0.236 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
28 11.194 0.356 0.233 1.981 1.973 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
29 11.174 0.338 0.242 1.979 1.975 1.976 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.233 0.224 0.227
30 11.193 0.355 0.233 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
37 11.190 0.373 0.218 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.223
39 11.203 0.387 0.212 1.982 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.233 0.227
41 11.190 0.372 0.218 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.223
43 11.188 0.365 0.223 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
45 11.186 0.367 0.221 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.222
47 11.203 0.389 0.210 1.982 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.232 0.226
49 11.168 0.319 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 0.226
50 11.169 0.326 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
51 11.168 0.319 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.228 0.226
52 11.169 0.324 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.227
53 11.166 0.312 0.253 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
54 11.169 0.327 0.244 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 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.229
63 11.157 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 0.229 0.229
65 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 0.229 0.228 0.229
67 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 0.229 0.228 0.230
69 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 0.230 0.228 0.229
71 11.155 0.307 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 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 0.249 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 0.248 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 11.209 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 11.209 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 0.479 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 6.780 1.896 -0.051 1.706 1.837 1.661 -0.085 -0.138 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.776 1.885 -0.046 1.702 1.851 1.649 -0.083 -0.137 -0.076
0.007 0.006 0.006 0.007 0.005
9 6.778 1.854 -0.037 1.746 1.804 1.679 -0.095 -0.111 -0.090
0.006 0.004 0.008 0.005 0.006
10 6.776 1.895 -0.052 1.711 1.856 1.630 -0.084 -0.135 -0.077
0.008 0.006 0.007 0.006 0.006
11 6.779 1.894 -0.050 1.700 1.847 1.659 -0.085 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.778 1.885 -0.046 1.703 1.851 1.651 -0.083 -0.137 -0.076
0.007 0.006 0.006 0.007 0.005
14 6.819 1.872 -0.051 1.733 1.733 1.809 -0.097 -0.101 -0.115
0.009 0.007 0.006 0.008 0.006
16 6.812 1.870 -0.049 1.723 1.755 1.786 -0.094 -0.104 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.824 1.870 -0.051 1.730 1.754 1.795 -0.094 -0.104 -0.113
0.009 0.007 0.005 0.008 0.007
20 6.805 1.869 -0.048 1.732 1.757 1.767 -0.095 -0.105 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.820 1.872 -0.051 1.732 1.733 1.811 -0.096 -0.101 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.806 1.869 -0.048 1.730 1.757 1.769 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.816 1.861 -0.045 1.768 1.752 1.760 -0.105 -0.107 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.799 1.861 -0.042 1.761 1.736 1.759 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.810 1.861 -0.044 1.766 1.750 1.757 -0.104 -0.107 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.816 1.861 -0.044 1.773 1.737 1.771 -0.106 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.815 1.861 -0.045 1.769 1.751 1.760 -0.105 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.818 1.861 -0.045 1.774 1.738 1.772 -0.106 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.836 1.858 -0.046 1.761 1.769 1.778 -0.104 -0.108 -0.110
0.008 0.007 0.006 0.008 0.006
40 6.831 1.859 -0.045 1.761 1.762 1.778 -0.103 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
42 6.836 1.858 -0.046 1.761 1.769 1.778 -0.103 -0.108 -0.110
0.008 0.007 0.006 0.008 0.006
44 6.831 1.859 -0.045 1.762 1.760 1.779 -0.103 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.842 1.858 -0.047 1.759 1.776 1.781 -0.103 -0.109 -0.111
0.008 0.007 0.006 0.009 0.006
48 6.831 1.859 -0.045 1.761 1.762 1.778 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.833 1.857 -0.044 1.767 1.761 1.777 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 1.857 -0.044 1.767 1.760 1.777 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.836 1.857 -0.045 1.771 1.758 1.781 -0.107 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.834 1.857 -0.045 1.767 1.761 1.778 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.831 1.857 -0.044 1.767 1.756 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -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 6.842 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
66 6.843 1.859 -0.047 1.767 1.782 1.773 -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 1.774 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -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 6.842 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
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 -0.037 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 2.556 1.634 0.010 0.115 0.389 0.167 0.012 0.024 0.027
0.007 0.046 0.052 0.057 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 7. Mean atomic displacement = 0.0357
* Maximum dynamic memory allocated = 878 MB
siesta: ==============================
Begin CG move = 20
==============================
outcoor: Atomic coordinates (fractional):
1.00703538 0.66124549 0.37413816 1 1 Zn
0.50537929 0.66090485 0.37421240 1 2 Zn
1.01691741 0.32796154 0.37383024 1 3 Zn
0.46456648 0.32767146 0.37824300 1 4 Zn
1.00612106 0.99429055 0.37412276 1 5 Zn
0.50761711 0.99554412 0.37418094 1 6 Zn
0.68288040 0.65942004 0.38860317 2 7 O
0.18618478 0.65981368 0.38590497 2 8 O
0.66830978 0.32984384 0.38436636 2 9 O
0.20003276 0.32676870 0.38496655 2 10 O
0.68550315 1.00020348 0.38781140 2 11 O
0.18549431 0.99441964 0.38608484 2 12 O
0.23605202 0.15509551 0.35129055 1 13 Zn
0.43242519 0.15835574 0.34625131 2 14 O
0.73702276 0.82873426 0.35692386 1 15 Zn
0.92830532 0.82742321 0.34983841 2 16 O
0.23603595 0.82771750 0.35383504 1 17 Zn
0.42978157 0.82807676 0.34911100 2 18 O
0.73513771 0.50425184 0.35055092 1 19 Zn
0.92864176 0.49109610 0.35077073 2 20 O
0.23611296 0.49782371 0.35121578 1 21 Zn
0.43224861 0.49690194 0.34609799 2 22 O
0.73539443 0.15823864 0.35031029 1 23 Zn
0.92972173 0.16477152 0.35072172 2 24 O
0.49546041 0.16132827 0.28193014 1 25 Zn
0.99471748 0.82775352 0.28378654 1 26 Zn
0.49594563 0.82775318 0.28381829 1 27 Zn
0.99480864 0.49423554 0.28384783 1 28 Zn
0.49564343 0.49429687 0.28193156 1 29 Zn
0.99474491 0.16134958 0.28377954 1 30 Zn
0.18583934 0.16076305 0.28627343 2 31 O
0.68736989 0.82794601 0.28866283 2 32 O
0.18682862 0.82780284 0.28725621 2 33 O
0.68751863 0.49452955 0.28662609 2 34 O
0.18570148 0.49488019 0.28628495 2 35 O
0.68720148 0.16189844 0.28632659 2 36 O
0.24261298 0.99402695 0.25168909 1 37 Zn
0.43458572 0.99303264 0.25145490 2 38 O
0.74308042 0.66270070 0.25155561 1 39 Zn
0.93473844 0.66047142 0.25201462 2 40 O
0.24264879 0.66172988 0.25170903 1 41 Zn
0.43462646 0.66229791 0.25152159 2 42 O
0.74386953 0.32821309 0.25208851 1 43 Zn
0.93537000 0.32786012 0.25212273 2 44 O
0.24215186 0.32782237 0.25175864 1 45 Zn
0.43345446 0.32773161 0.25107251 2 46 O
0.74305541 0.99310848 0.25151563 1 47 Zn
0.93462890 0.99506307 0.25202861 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
0.65252241 0.32727885 0.44431677 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 1.3175 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000635 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.5720 -92229.9330 -92229.9422 0.0363 -3.5605
Dipole moment in unit cell = -0.0000 -0.0000 -5.9407 D
Electric field for dipole correction = 0.000000 0.000000 0.002863 Ry/Bohr/e
siesta: 2 -92232.0216 -92230.2758 -92230.2874 0.1214 -4.1198
Dipole moment in unit cell = 0.0000 0.0000 0.1929 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000093 Ry/Bohr/e
siesta: 3 -92230.5566 -92230.0339 -92230.0425 0.0339 -3.5092
Dipole moment in unit cell = 0.0000 0.0000 0.3545 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000171 Ry/Bohr/e
siesta: 4 -92230.5509 -92230.0244 -92230.0333 0.0278 -3.5111
Dipole moment in unit cell = -0.0000 -0.0000 -0.2011 D
Electric field for dipole correction = 0.000000 0.000000 0.000097 Ry/Bohr/e
siesta: 5 -92230.5714 -92230.1146 -92230.1235 0.0447 -3.5141
Dipole moment in unit cell = 0.0000 0.0000 0.6450 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 6 -92230.5357 -92230.3248 -92230.3336 0.0135 -3.5451
Dipole moment in unit cell = 0.0000 0.0000 0.5317 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e
siesta: 7 -92230.5350 -92230.3298 -92230.3399 0.0094 -3.5376
Dipole moment in unit cell = 0.0000 0.0000 0.6589 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 8 -92230.5286 -92230.4619 -92230.4716 0.0061 -3.5290
Dipole moment in unit cell = 0.0000 0.0000 0.6786 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: 9 -92230.5287 -92230.4744 -92230.4838 0.0063 -3.5287
Dipole moment in unit cell = 0.0000 0.0000 0.6808 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 10 -92230.5261 -92230.5131 -92230.5225 0.0016 -3.5261
Dipole moment in unit cell = 0.0000 0.0000 0.6774 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 11 -92230.5261 -92230.5138 -92230.5235 0.0016 -3.5259
Dipole moment in unit cell = 0.0000 0.0000 0.6691 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 12 -92230.5260 -92230.5200 -92230.5296 0.0006 -3.5284
Dipole moment in unit cell = 0.0000 0.0000 0.6719 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: 13 -92230.5259 -92230.5207 -92230.5302 0.0005 -3.5285
Dipole moment in unit cell = 0.0000 0.0000 0.6663 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: 14 -92230.5259 -92230.5230 -92230.5326 0.0003 -3.5280
Dipole moment in unit cell = 0.0000 0.0000 0.6661 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: E_KS(eV) = -92230.5234
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.712738 -4.039677 -1.316614
----------------------------------------
Max 1.382687
Res 0.358023 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.526718 constrained
Stress-tensor-Voigt (kbar): -26.16 -33.33 -17.99 0.04 -0.43 0.63
(Free)E + p*V (eV/cell) -92181.5251
Target enthalpy (eV/cell) -92230.5329
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 0.466 0.213 1.978 1.982 1.971 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.181 0.227
2 11.217 0.457 0.218 1.979 1.980 1.974 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.180 0.221
3 11.251 0.487 0.213 1.977 1.982 1.971 1.978 1.971 0.007
0.003 0.002 0.003 0.009 0.237 0.181 0.230
4 11.300 0.528 0.211 1.981 1.969 1.971 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.237 0.211 0.209
5 11.222 0.464 0.213 1.978 1.982 1.971 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.234 0.180 0.226
6 11.220 0.460 0.217 1.979 1.980 1.973 1.977 1.971 0.007
0.004 0.002 0.003 0.008 0.237 0.180 0.222
13 11.209 0.341 0.246 1.984 1.973 1.976 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.222
15 11.217 0.382 0.221 1.982 1.975 1.978 1.983 1.972 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.222
17 11.205 0.358 0.231 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.222
19 11.191 0.371 0.227 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.007 0.006 0.005 0.221 0.237 0.222
21 11.210 0.340 0.247 1.984 1.973 1.976 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
23 11.188 0.369 0.226 1.983 1.975 1.974 1.980 1.975 0.003
0.007 0.007 0.005 0.005 0.221 0.237 0.222
25 11.179 0.346 0.237 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.225
26 11.202 0.373 0.223 1.981 1.975 1.978 1.981 1.974 0.005
0.005 0.006 0.005 0.007 0.235 0.226 0.231
27 11.199 0.366 0.227 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.228 0.231
28 11.202 0.368 0.227 1.981 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.227 0.230
29 11.178 0.345 0.237 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.225
30 11.201 0.368 0.227 1.981 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
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 0.225
39 11.204 0.391 0.210 1.983 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.227
41 11.193 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.225
43 11.190 0.371 0.220 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.230 0.227
45 11.188 0.372 0.219 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.230 0.225
47 11.203 0.391 0.209 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.227
49 11.168 0.320 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.225
50 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 0.228 0.226
51 11.168 0.321 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.229 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 0.227 0.226
53 11.168 0.317 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 0.226
54 11.170 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 0.228 0.226
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 0.229 0.228 0.229
63 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 0.229 0.230
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 11.155 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 0.228 0.229
69 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 0.228 0.230
71 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
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 0.249 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 11.208 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 11.209 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 0.479 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 6.786 1.894 -0.051 1.707 1.846 1.662 -0.086 -0.139 -0.077
0.007 0.006 0.007 0.007 0.005
8 6.780 1.885 -0.046 1.703 1.855 1.649 -0.083 -0.137 -0.076
0.007 0.006 0.007 0.007 0.006
9 6.772 1.852 -0.036 1.747 1.793 1.681 -0.096 -0.106 -0.091
0.006 0.004 0.008 0.005 0.006
10 6.769 1.898 -0.053 1.707 1.856 1.624 -0.083 -0.134 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.787 1.893 -0.051 1.704 1.852 1.660 -0.086 -0.139 -0.077
0.007 0.006 0.006 0.007 0.005
12 6.781 1.885 -0.047 1.704 1.853 1.651 -0.083 -0.137 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.819 1.872 -0.051 1.736 1.727 1.812 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.727 1.755 1.783 -0.096 -0.104 -0.109
0.008 0.006 0.005 0.008 0.007
18 6.810 1.870 -0.048 1.728 1.747 1.786 -0.095 -0.102 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.800 1.870 -0.047 1.728 1.756 1.764 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.872 -0.050 1.736 1.727 1.812 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.802 1.870 -0.048 1.727 1.756 1.768 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.815 1.862 -0.045 1.771 1.748 1.760 -0.106 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.791 1.862 -0.041 1.759 1.732 1.752 -0.102 -0.104 -0.099
0.007 0.006 0.006 0.008 0.005
33 6.804 1.861 -0.043 1.765 1.745 1.753 -0.103 -0.106 -0.101
0.007 0.006 0.006 0.008 0.006
34 6.821 1.862 -0.045 1.776 1.736 1.775 -0.107 -0.102 -0.107
0.008 0.006 0.006 0.008 0.006
35 6.815 1.862 -0.045 1.772 1.748 1.760 -0.106 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.822 1.862 -0.046 1.776 1.737 1.775 -0.107 -0.102 -0.107
0.008 0.006 0.006 0.008 0.006
38 6.829 1.858 -0.045 1.763 1.765 1.771 -0.104 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.826 1.859 -0.045 1.762 1.760 1.773 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.829 1.858 -0.045 1.763 1.765 1.771 -0.104 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.761 1.774 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.835 1.858 -0.046 1.762 1.772 1.773 -0.104 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.826 1.859 -0.045 1.761 1.760 1.773 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.833 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 6.833 1.857 -0.045 1.769 1.754 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 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 6.831 1.857 -0.044 1.767 1.756 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.833 1.857 -0.045 1.768 1.758 1.780 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.833 1.857 -0.045 1.769 1.754 1.782 -0.106 -0.106 -0.109
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.047 1.768 1.781 1.772 -0.106 -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 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.767 1.782 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 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.047 1.768 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 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
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 1.876 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 2.569 1.650 0.010 0.113 0.389 0.170 0.011 0.027 0.025
0.007 0.045 0.053 0.055 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 880 MB
siesta: ==============================
Begin CG move = 21
==============================
outcoor: Atomic coordinates (fractional):
1.00663217 0.66103305 0.37399110 1 1 Zn
0.50418476 0.66156886 0.37395033 1 2 Zn
1.01660086 0.32788030 0.37375082 1 3 Zn
0.46439468 0.32767302 0.37775566 1 4 Zn
1.00579033 0.99424806 0.37396560 1 5 Zn
0.50639503 0.99479651 0.37387285 1 6 Zn
0.68229757 0.65959310 0.38846236 2 7 O
0.18604019 0.65955493 0.38576346 2 8 O
0.66864766 0.33018725 0.38446452 2 9 O
0.19875592 0.32690419 0.38469412 2 10 O
0.68516401 0.99996745 0.38757176 2 11 O
0.18527868 0.99468376 0.38586131 2 12 O
0.23625236 0.15568719 0.35109985 1 13 Zn
0.43190579 0.15808968 0.34604786 2 14 O
0.73622740 0.82851614 0.35617297 1 15 Zn
0.92849223 0.82720341 0.34980035 2 16 O
0.23596195 0.82767278 0.35346251 1 17 Zn
0.42972754 0.82819248 0.34911270 2 18 O
0.73525558 0.50470739 0.35049509 1 19 Zn
0.92843035 0.49105128 0.35063211 2 20 O
0.23632105 0.49744667 0.35102993 1 21 Zn
0.43200311 0.49719129 0.34596317 2 22 O
0.73539581 0.15811418 0.35027730 1 23 Zn
0.92939169 0.16430351 0.35059893 2 24 O
0.49522356 0.16111712 0.28155300 1 25 Zn
0.99453553 0.82764622 0.28364511 1 26 Zn
0.49544551 0.82767232 0.28373061 1 27 Zn
0.99433876 0.49421777 0.28388777 1 28 Zn
0.49537552 0.49424248 0.28154749 1 29 Zn
0.99435052 0.16113671 0.28382229 1 30 Zn
0.18547196 0.16059719 0.28586130 2 31 O
0.68744629 0.82767158 0.28828780 2 32 O
0.18640605 0.82760296 0.28685916 2 33 O
0.68736538 0.49402281 0.28621953 2 34 O
0.18541249 0.49465685 0.28587605 2 35 O
0.68712494 0.16197237 0.28605124 2 36 O
0.24307912 0.99381181 0.25170660 1 37 Zn
0.43510452 0.99249532 0.25148635 2 38 O
0.74350261 0.66248373 0.25167320 1 39 Zn
0.93542736 0.66040917 0.25212309 2 40 O
0.24311270 0.66169123 0.25171472 1 41 Zn
0.43513440 0.66244221 0.25156294 2 42 O
0.74434040 0.32800105 0.25158529 1 43 Zn
0.93605420 0.32761617 0.25216397 2 44 O
0.24251556 0.32769797 0.25173317 1 45 Zn
0.43411533 0.32753082 0.25106356 2 46 O
0.74347880 0.99317985 0.25167749 1 47 Zn
0.93529958 0.99470004 0.25213343 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
0.65140993 0.32728907 0.44403977 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 0.4609 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.5568 -92230.7471 -92230.7567 0.0300 -3.5233
Dipole moment in unit cell = 0.0000 0.0000 2.7111 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001307 Ry/Bohr/e
siesta: 2 -92230.6970 -92230.5211 -92230.5303 0.0946 -3.7384
Dipole moment in unit cell = 0.0000 0.0000 0.7664 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000369 Ry/Bohr/e
siesta: 3 -92230.5529 -92230.7175 -92230.7389 0.0259 -3.5365
Dipole moment in unit cell = 0.0000 0.0000 0.7426 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e
siesta: 4 -92230.5527 -92230.7186 -92230.7284 0.0261 -3.5351
Dipole moment in unit cell = 0.0000 0.0000 0.8100 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e
siesta: 5 -92230.5516 -92230.6175 -92230.6272 0.0108 -3.5294
Dipole moment in unit cell = 0.0000 0.0000 0.6951 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e
siesta: 6 -92230.5517 -92230.6083 -92230.6178 0.0092 -3.5226
Dipole moment in unit cell = 0.0000 0.0000 0.6097 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000294 Ry/Bohr/e
siesta: 7 -92230.5510 -92230.5697 -92230.5790 0.0032 -3.5228
Dipole moment in unit cell = 0.0000 0.0000 0.6577 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: 8 -92230.5507 -92230.5614 -92230.5708 0.0022 -3.5265
Dipole moment in unit cell = 0.0000 0.0000 0.6311 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e
siesta: 9 -92230.5506 -92230.5512 -92230.5607 0.0012 -3.5267
Dipole moment in unit cell = 0.0000 0.0000 0.6519 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e
siesta: 10 -92230.5505 -92230.5505 -92230.5599 0.0006 -3.5278
Dipole moment in unit cell = 0.0000 0.0000 0.6564 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e
siesta: 11 -92230.5504 -92230.5500 -92230.5594 0.0003 -3.5268
Dipole moment in unit cell = 0.0000 0.0000 0.6553 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e
siesta: E_KS(eV) = -92230.5500
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.110434 -3.845038 -1.566058
----------------------------------------
Max 1.382452
Res 0.348791 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.297909 constrained
Stress-tensor-Voigt (kbar): -26.21 -34.22 -18.26 0.07 -0.39 0.54
(Free)E + p*V (eV/cell) -92180.7924
Target enthalpy (eV/cell) -92230.5594
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 11.224 0.465 0.213 1.978 1.982 1.971 1.980 1.970 0.007
0.003 0.002 0.003 0.008 0.233 0.181 0.227
2 11.214 0.454 0.219 1.979 1.980 1.973 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.180 0.222
3 11.248 0.484 0.214 1.977 1.982 1.971 1.978 1.970 0.007
0.003 0.002 0.003 0.009 0.236 0.181 0.229
4 11.300 0.527 0.213 1.981 1.969 1.971 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.237 0.211 0.208
5 11.221 0.463 0.213 1.978 1.982 1.971 1.980 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.180 0.226
6 11.218 0.458 0.217 1.979 1.980 1.973 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.180 0.222
13 11.211 0.343 0.245 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.006 0.003 0.005 0.245 0.244 0.222
15 11.221 0.384 0.219 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.241 0.222
17 11.208 0.361 0.230 1.983 1.974 1.977 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.221
19 11.194 0.375 0.225 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.005 0.221 0.237 0.222
21 11.212 0.342 0.246 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.006 0.003 0.005 0.246 0.244 0.223
23 11.190 0.372 0.224 1.983 1.975 1.974 1.980 1.975 0.003
0.007 0.007 0.005 0.005 0.221 0.237 0.222
25 11.177 0.343 0.239 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.234 0.225 0.225
26 11.198 0.366 0.226 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.226 0.231
27 11.196 0.361 0.230 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.227 0.230
28 11.199 0.364 0.229 1.981 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
29 11.177 0.343 0.239 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.234 0.225 0.225
30 11.198 0.363 0.229 1.981 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
37 11.192 0.376 0.216 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.225
39 11.203 0.389 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.227
41 11.192 0.376 0.216 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
43 11.189 0.369 0.221 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.226
45 11.188 0.370 0.219 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.230 0.224
47 11.203 0.390 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.227
49 11.168 0.320 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.225
50 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 0.227 0.226
51 11.168 0.320 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 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 0.227 0.226
53 11.167 0.315 0.251 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.228 0.226
54 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 0.227 0.226
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 0.229 0.228 0.229
63 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 0.229 0.230
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 0.228 0.230
67 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 0.228 0.230
69 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 0.228 0.229
71 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
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 0.249 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 11.208 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 11.209 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 0.479 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 6.784 1.894 -0.051 1.707 1.843 1.661 -0.086 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.779 1.885 -0.046 1.703 1.853 1.649 -0.083 -0.137 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.774 1.852 -0.036 1.746 1.797 1.680 -0.095 -0.108 -0.091
0.006 0.004 0.008 0.005 0.006
10 6.772 1.897 -0.052 1.708 1.856 1.627 -0.084 -0.134 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.784 1.893 -0.051 1.703 1.850 1.660 -0.086 -0.139 -0.078
0.007 0.006 0.006 0.007 0.005
12 6.780 1.885 -0.046 1.703 1.852 1.651 -0.083 -0.137 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.819 1.872 -0.051 1.735 1.729 1.811 -0.097 -0.101 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.813 1.870 -0.049 1.725 1.755 1.784 -0.095 -0.104 -0.109
0.008 0.006 0.005 0.008 0.007
18 6.815 1.870 -0.049 1.729 1.749 1.789 -0.095 -0.103 -0.111
0.009 0.006 0.005 0.008 0.007
20 6.802 1.869 -0.048 1.729 1.757 1.765 -0.095 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.872 -0.051 1.735 1.729 1.812 -0.097 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.803 1.870 -0.048 1.728 1.756 1.768 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.815 1.862 -0.045 1.770 1.749 1.760 -0.105 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.794 1.862 -0.042 1.760 1.733 1.755 -0.102 -0.104 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.806 1.861 -0.043 1.765 1.747 1.755 -0.104 -0.106 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.819 1.861 -0.045 1.775 1.736 1.774 -0.107 -0.102 -0.107
0.008 0.006 0.006 0.008 0.006
35 6.815 1.862 -0.045 1.771 1.749 1.760 -0.106 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.820 1.861 -0.045 1.775 1.737 1.774 -0.107 -0.102 -0.107
0.008 0.006 0.006 0.008 0.006
38 6.831 1.858 -0.045 1.762 1.766 1.774 -0.104 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.828 1.859 -0.045 1.761 1.760 1.775 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.832 1.858 -0.045 1.762 1.767 1.774 -0.104 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
44 6.830 1.859 -0.045 1.762 1.761 1.776 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.838 1.858 -0.046 1.761 1.773 1.776 -0.104 -0.108 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.828 1.859 -0.045 1.761 1.761 1.775 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.833 1.857 -0.045 1.768 1.759 1.779 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 1.857 -0.045 1.768 1.759 1.779 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.833 1.857 -0.045 1.768 1.757 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.834 1.857 -0.045 1.768 1.759 1.779 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.047 1.767 1.781 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 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.047 1.767 1.782 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 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.047 1.767 1.781 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 1.780 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 1.869 -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 2.564 1.644 0.010 0.114 0.389 0.168 0.011 0.026 0.026
0.007 0.046 0.052 0.056 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 8. Mean atomic displacement = 0.0227
* Maximum dynamic memory allocated = 882 MB
siesta: ==============================
Begin CG move = 22
==============================
outcoor: Atomic coordinates (fractional):
1.00597426 0.66097546 0.37405016 1 1 Zn
0.50527732 0.66056664 0.37406940 1 2 Zn
1.01709362 0.32822803 0.37384994 1 3 Zn
0.46506322 0.32816999 0.37803215 1 4 Zn
1.00551090 0.99492022 0.37408368 1 5 Zn
0.50572272 0.99504950 0.37400670 1 6 Zn
0.68489957 0.65862364 0.38854262 2 7 O
0.18617483 0.66020422 0.38600362 2 8 O
0.66834838 0.32945131 0.38513830 2 9 O
0.20070063 0.32686582 0.38491607 2 10 O
0.68646696 1.00133344 0.38791034 2 11 O
0.18529482 0.99424823 0.38632611 2 12 O
0.23589139 0.15384289 0.35199676 1 13 Zn
0.43265743 0.15809668 0.34660370 2 14 O
0.73582694 0.82877597 0.35672826 1 15 Zn
0.92870189 0.82778491 0.34942400 2 16 O
0.23570846 0.82774304 0.35356654 1 17 Zn
0.43107201 0.82871624 0.34902985 2 18 O
0.73546588 0.50377689 0.35099404 1 19 Zn
0.92908277 0.49188111 0.35056083 2 20 O
0.23592858 0.49797278 0.35189657 1 21 Zn
0.43232652 0.49733698 0.34652989 2 22 O
0.73604951 0.15887577 0.35054727 1 23 Zn
0.92983936 0.16457944 0.35040168 2 24 O
0.49452785 0.16138247 0.28286185 1 25 Zn
0.99441616 0.82809537 0.28403683 1 26 Zn
0.49488530 0.82805357 0.28394672 1 27 Zn
0.99420055 0.49476004 0.28392871 1 28 Zn
0.49468016 0.49459914 0.28287808 1 29 Zn
0.99421143 0.16154539 0.28387190 1 30 Zn
0.18601901 0.16123329 0.28624504 2 31 O
0.68769114 0.82831584 0.28876936 2 32 O
0.18668697 0.82812421 0.28721498 2 33 O
0.68750169 0.49523416 0.28646642 2 34 O
0.18583625 0.49487418 0.28620495 2 35 O
0.68720958 0.16167805 0.28611373 2 36 O
0.24241067 0.99395510 0.25189560 1 37 Zn
0.43462875 0.99387358 0.25153884 2 38 O
0.74271263 0.66323315 0.25192039 1 39 Zn
0.93429445 0.66106791 0.25194083 2 40 O
0.24242282 0.66224707 0.25191940 1 41 Zn
0.43463054 0.66222907 0.25152574 2 42 O
0.74331174 0.32842386 0.25210199 1 43 Zn
0.93479995 0.32816982 0.25196850 2 44 O
0.24161532 0.32815914 0.25179096 1 45 Zn
0.43352150 0.32809019 0.25124607 2 46 O
0.74262907 0.99304803 0.25191934 1 47 Zn
0.93429360 0.99502728 0.25195109 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
0.65378494 0.32732598 0.44373330 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 1.3904 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000670 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6130 -92230.4104 -92230.4198 0.0390 -3.5665
Dipole moment in unit cell = -0.0000 -0.0000 -5.2342 D
Electric field for dipole correction = 0.000000 0.000000 0.002523 Ry/Bohr/e
siesta: 2 -92231.9531 -92230.3901 -92230.3998 0.0838 -4.0375
Dipole moment in unit cell = 0.0000 0.0000 0.4659 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: 3 -92230.5984 -92230.4379 -92230.4465 0.0305 -3.5115
Dipole moment in unit cell = 0.0000 0.0000 0.5561 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e
siesta: 4 -92230.5963 -92230.4370 -92230.4458 0.0311 -3.5147
Dipole moment in unit cell = 0.0000 0.0000 0.1323 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000064 Ry/Bohr/e
siesta: 5 -92230.6070 -92230.4734 -92230.4822 0.0270 -3.5057
Dipole moment in unit cell = 0.0000 0.0000 0.7507 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e
siesta: 6 -92230.5896 -92230.5234 -92230.5323 0.0162 -3.5344
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: 7 -92230.5897 -92230.5236 -92230.5335 0.0170 -3.5353
Dipole moment in unit cell = 0.0000 0.0000 0.7000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e
siesta: 8 -92230.5867 -92230.5648 -92230.5747 0.0037 -3.5337
Dipole moment in unit cell = 0.0000 0.0000 0.7280 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e
siesta: 9 -92230.5866 -92230.5688 -92230.5779 0.0033 -3.5356
Dipole moment in unit cell = 0.0000 0.0000 0.7154 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e
siesta: 10 -92230.5857 -92230.5800 -92230.5892 0.0019 -3.5296
Dipole moment in unit cell = 0.0000 0.0000 0.7137 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 11 -92230.5856 -92230.5803 -92230.5895 0.0018 -3.5294
Dipole moment in unit cell = 0.0000 0.0000 0.7335 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 12 -92230.5856 -92230.5826 -92230.5918 0.0006 -3.5310
Dipole moment in unit cell = 0.0000 0.0000 0.7223 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e
siesta: 13 -92230.5856 -92230.5832 -92230.5925 0.0007 -3.5303
Dipole moment in unit cell = 0.0000 0.0000 0.7309 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e
siesta: 14 -92230.5855 -92230.5839 -92230.5931 0.0003 -3.5307
Dipole moment in unit cell = 0.0000 0.0000 0.7344 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: E_KS(eV) = -92230.5842
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.584072 -4.363269 -2.012607
----------------------------------------
Max 1.384408
Res 0.350786 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.337914 constrained
Stress-tensor-Voigt (kbar): -24.72 -34.13 -18.65 -0.09 -0.37 1.37
(Free)E + p*V (eV/cell) -92181.5743
Target enthalpy (eV/cell) -92230.5935
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 0.467 0.212 1.978 1.981 1.972 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.234 0.180 0.227
2 11.219 0.461 0.216 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.222
3 11.256 0.494 0.211 1.977 1.982 1.972 1.979 1.971 0.007
0.003 0.002 0.003 0.008 0.236 0.180 0.229
4 11.297 0.526 0.213 1.981 1.969 1.971 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.236 0.210 0.208
5 11.221 0.465 0.213 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.179 0.226
6 11.219 0.460 0.216 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.223
13 11.211 0.343 0.247 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 11.221 0.386 0.220 1.983 1.975 1.978 1.983 1.972 0.003
0.006 0.007 0.004 0.005 0.238 0.241 0.222
17 11.208 0.362 0.230 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.220
19 11.195 0.372 0.227 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.005 0.005 0.221 0.238 0.222
21 11.211 0.340 0.248 1.983 1.973 1.977 1.983 1.972 0.002
0.006 0.007 0.003 0.005 0.246 0.244 0.221
23 11.192 0.372 0.225 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.007 0.005 0.005 0.221 0.237 0.222
25 11.180 0.347 0.237 1.980 1.975 1.976 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.225
26 11.200 0.369 0.225 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.226 0.230
27 11.201 0.368 0.226 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.227 0.231
28 11.204 0.371 0.225 1.981 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
29 11.181 0.348 0.236 1.980 1.975 1.976 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.225
30 11.204 0.371 0.225 1.981 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.231
37 11.194 0.379 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.225
39 11.201 0.388 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.227
41 11.193 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.230 0.225
43 11.188 0.370 0.219 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.226
45 11.188 0.373 0.218 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.230 0.225
47 11.199 0.387 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.227
49 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 0.235 0.229 0.225
50 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 0.228 0.226
51 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 0.235 0.229 0.225
52 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.167 0.319 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.226
54 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 0.228 0.226
61 11.154 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 0.227 0.229
63 11.156 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.230
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 11.155 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 0.228 0.229
69 11.154 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 0.227 0.230
71 11.154 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 0.227 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 11.191 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 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 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 11.208 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 6.784 1.895 -0.051 1.702 1.847 1.663 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.779 1.885 -0.046 1.700 1.855 1.650 -0.082 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.791 1.857 -0.040 1.751 1.816 1.683 -0.097 -0.116 -0.091
0.006 0.004 0.008 0.006 0.006
10 6.771 1.897 -0.053 1.704 1.861 1.625 -0.083 -0.135 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.781 1.894 -0.050 1.698 1.851 1.661 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.782 1.885 -0.047 1.703 1.852 1.653 -0.082 -0.137 -0.077
0.007 0.006 0.007 0.007 0.006
14 6.824 1.872 -0.052 1.736 1.730 1.816 -0.097 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.726 1.751 1.787 -0.096 -0.103 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.813 1.870 -0.049 1.727 1.746 1.791 -0.094 -0.102 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.802 1.870 -0.048 1.728 1.756 1.767 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.825 1.872 -0.052 1.736 1.731 1.817 -0.097 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.804 1.870 -0.048 1.728 1.756 1.769 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.811 1.862 -0.045 1.768 1.747 1.759 -0.105 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.794 1.862 -0.042 1.760 1.731 1.757 -0.102 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.807 1.861 -0.044 1.766 1.745 1.757 -0.104 -0.106 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.818 1.862 -0.045 1.773 1.735 1.775 -0.107 -0.102 -0.107
0.008 0.006 0.006 0.008 0.006
35 6.812 1.862 -0.045 1.769 1.747 1.758 -0.105 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.820 1.862 -0.045 1.773 1.738 1.775 -0.107 -0.102 -0.107
0.008 0.006 0.006 0.008 0.006
38 6.828 1.858 -0.044 1.762 1.763 1.772 -0.104 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.826 1.859 -0.044 1.762 1.759 1.772 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.827 1.858 -0.044 1.762 1.762 1.771 -0.104 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.827 1.859 -0.045 1.762 1.760 1.774 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
46 6.831 1.858 -0.045 1.762 1.766 1.772 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.825 1.859 -0.044 1.761 1.759 1.773 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.833 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 6.832 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 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 6.831 1.857 -0.044 1.767 1.756 1.780 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.834 1.857 -0.045 1.768 1.758 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.047 1.768 1.781 1.773 -0.106 -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 6.843 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 1.767 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 -0.047 1.768 1.781 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 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 1.764 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 1.721 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 6.777 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 1.876 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 2.549 1.629 0.011 0.116 0.390 0.166 0.012 0.022 0.026
0.007 0.047 0.052 0.056 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 883 MB
siesta: ==============================
Begin CG move = 23
==============================
outcoor: Atomic coordinates (fractional):
1.00616117 0.66099182 0.37403338 1 1 Zn
0.50496694 0.66085136 0.37403557 1 2 Zn
1.01695364 0.32812925 0.37382178 1 3 Zn
0.46487330 0.32802881 0.37795360 1 4 Zn
1.00559029 0.99472927 0.37405014 1 5 Zn
0.50591371 0.99497763 0.37396868 1 6 Zn
0.68416038 0.65889905 0.38851982 2 7 O
0.18613658 0.66001976 0.38593539 2 8 O
0.66843340 0.32966038 0.38494689 2 9 O
0.20014816 0.32687672 0.38485302 2 10 O
0.68609681 1.00094538 0.38781415 2 11 O
0.18529023 0.99437196 0.38619407 2 12 O
0.23599394 0.15436683 0.35174196 1 13 Zn
0.43244390 0.15809469 0.34644579 2 14 O
0.73594071 0.82870215 0.35657051 1 15 Zn
0.92864233 0.82761971 0.34953091 2 16 O
0.23578047 0.82772308 0.35353699 1 17 Zn
0.43069006 0.82856744 0.34905339 2 18 O
0.73540614 0.50404123 0.35085230 1 19 Zn
0.92889743 0.49164537 0.35058108 2 20 O
0.23604008 0.49782332 0.35165037 1 21 Zn
0.43223465 0.49729559 0.34636889 2 22 O
0.73586380 0.15865942 0.35047058 1 23 Zn
0.92971218 0.16450106 0.35045772 2 24 O
0.49472550 0.16130709 0.28249002 1 25 Zn
0.99445007 0.82796778 0.28392555 1 26 Zn
0.49504445 0.82794526 0.28388532 1 27 Zn
0.99423981 0.49460599 0.28391708 1 28 Zn
0.49487770 0.49449782 0.28250007 1 29 Zn
0.99425094 0.16142929 0.28385781 1 30 Zn
0.18586360 0.16105259 0.28613602 2 31 O
0.68762158 0.82813282 0.28863256 2 32 O
0.18660716 0.82797613 0.28711390 2 33 O
0.68746297 0.49489003 0.28639628 2 34 O
0.18571587 0.49481244 0.28611152 2 35 O
0.68718553 0.16176166 0.28609598 2 36 O
0.24260057 0.99391440 0.25184191 1 37 Zn
0.43476391 0.99348204 0.25152393 2 38 O
0.74293705 0.66302025 0.25185016 1 39 Zn
0.93461629 0.66088077 0.25199261 2 40 O
0.24261881 0.66208917 0.25186125 1 41 Zn
0.43477368 0.66228962 0.25153631 2 42 O
0.74360397 0.32830375 0.25195520 1 43 Zn
0.93515626 0.32801254 0.25202403 2 44 O
0.24187107 0.32802813 0.25177455 1 45 Zn
0.43369020 0.32793128 0.25119423 2 46 O
0.74287047 0.99308548 0.25185063 1 47 Zn
0.93457938 0.99493432 0.25200289 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
0.65311023 0.32731549 0.44382037 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 0.5398 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.5918 -92230.6320 -92230.6412 0.0208 -3.5237
Dipole moment in unit cell = 0.0000 0.0000 2.5293 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001219 Ry/Bohr/e
siesta: 2 -92230.7051 -92230.5669 -92230.5762 0.0713 -3.7235
Dipole moment in unit cell = 0.0000 0.0000 0.7622 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000367 Ry/Bohr/e
siesta: 3 -92230.5897 -92230.6263 -92230.6446 0.0182 -3.5359
Dipole moment in unit cell = 0.0000 0.0000 0.7040 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e
siesta: 4 -92230.5898 -92230.6273 -92230.6369 0.0186 -3.5323
Dipole moment in unit cell = 0.0000 0.0000 0.7929 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000382 Ry/Bohr/e
siesta: 5 -92230.5893 -92230.6056 -92230.6151 0.0085 -3.5349
Dipole moment in unit cell = 0.0000 0.0000 0.7349 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 6 -92230.5894 -92230.6030 -92230.6123 0.0072 -3.5309
Dipole moment in unit cell = 0.0000 0.0000 0.6642 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 7 -92230.5894 -92230.5929 -92230.6021 0.0040 -3.5252
Dipole moment in unit cell = 0.0000 0.0000 0.7158 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e
siesta: 8 -92230.5890 -92230.5911 -92230.6003 0.0014 -3.5279
Dipole moment in unit cell = 0.0000 0.0000 0.7155 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e
siesta: 9 -92230.5889 -92230.5889 -92230.5982 0.0007 -3.5296
Dipole moment in unit cell = 0.0000 0.0000 0.7162 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e
siesta: 10 -92230.5889 -92230.5886 -92230.5979 0.0005 -3.5298
Dipole moment in unit cell = 0.0000 0.0000 0.7104 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e
siesta: E_KS(eV) = -92230.5888
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.480744 -4.238126 -1.677541
----------------------------------------
Max 1.383944
Res 0.347738 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.256379 constrained
Stress-tensor-Voigt (kbar): -25.14 -34.15 -18.54 -0.05 -0.38 1.14
(Free)E + p*V (eV/cell) -92181.3670
Target enthalpy (eV/cell) -92230.5981
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 0.467 0.213 1.978 1.982 1.971 1.980 1.971 0.007
0.003 0.002 0.002 0.008 0.234 0.180 0.227
2 11.218 0.459 0.217 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.222
3 11.254 0.491 0.212 1.977 1.982 1.972 1.979 1.971 0.007
0.003 0.002 0.003 0.008 0.236 0.180 0.229
4 11.298 0.527 0.213 1.981 1.969 1.971 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.236 0.210 0.208
5 11.221 0.465 0.213 1.978 1.981 1.971 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.179 0.226
6 11.219 0.460 0.217 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.223
13 11.211 0.343 0.247 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 11.221 0.385 0.220 1.983 1.975 1.978 1.983 1.972 0.003
0.006 0.007 0.004 0.005 0.238 0.241 0.222
17 11.208 0.362 0.230 1.983 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.220
19 11.195 0.373 0.227 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.005 0.005 0.221 0.238 0.222
21 11.211 0.341 0.248 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.246 0.244 0.222
23 11.191 0.372 0.225 1.983 1.975 1.974 1.980 1.975 0.003
0.007 0.007 0.005 0.005 0.221 0.237 0.222
25 11.179 0.346 0.237 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.225
26 11.199 0.368 0.225 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.005 0.007 0.236 0.226 0.230
27 11.200 0.366 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.227 0.230
28 11.202 0.369 0.226 1.981 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
29 11.180 0.347 0.237 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.225
30 11.202 0.369 0.226 1.981 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.231
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 0.225
39 11.201 0.388 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.227
41 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 0.225
43 11.188 0.370 0.219 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.226
45 11.188 0.372 0.218 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.230 0.225
47 11.200 0.388 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.227
49 11.167 0.321 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.225
50 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 0.228 0.226
51 11.167 0.321 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.225
52 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.167 0.318 0.248 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 11.169 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 0.228 0.226
61 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 0.227 0.229
63 11.156 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.230
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 11.155 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 0.228 0.229
69 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 0.227 0.229
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 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 0.248 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 0.478 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 0.479 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 0.478 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 6.784 1.895 -0.051 1.703 1.846 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.779 1.885 -0.046 1.701 1.855 1.650 -0.083 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.786 1.856 -0.039 1.750 1.810 1.682 -0.096 -0.114 -0.091
0.006 0.004 0.008 0.005 0.006
10 6.771 1.897 -0.053 1.705 1.860 1.625 -0.083 -0.135 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.782 1.894 -0.050 1.699 1.851 1.660 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.781 1.885 -0.047 1.703 1.852 1.652 -0.083 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.822 1.872 -0.051 1.736 1.730 1.814 -0.097 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.726 1.753 1.786 -0.095 -0.103 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.813 1.870 -0.049 1.727 1.747 1.790 -0.095 -0.102 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.802 1.870 -0.048 1.728 1.756 1.767 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.823 1.872 -0.052 1.735 1.730 1.815 -0.097 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.804 1.870 -0.048 1.728 1.756 1.769 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.812 1.862 -0.045 1.769 1.747 1.759 -0.105 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.794 1.862 -0.042 1.760 1.732 1.756 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.807 1.861 -0.044 1.766 1.746 1.756 -0.104 -0.106 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.818 1.861 -0.045 1.774 1.735 1.775 -0.107 -0.102 -0.107
0.008 0.006 0.006 0.008 0.006
35 6.813 1.862 -0.045 1.769 1.748 1.759 -0.105 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.820 1.862 -0.045 1.774 1.738 1.775 -0.107 -0.102 -0.107
0.008 0.006 0.006 0.008 0.006
38 6.829 1.858 -0.045 1.762 1.764 1.772 -0.104 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.826 1.859 -0.044 1.762 1.760 1.773 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.829 1.858 -0.045 1.762 1.764 1.772 -0.104 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.762 1.760 1.775 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.833 1.858 -0.045 1.762 1.768 1.773 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.826 1.859 -0.044 1.761 1.760 1.773 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.833 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 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 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 6.832 1.857 -0.044 1.767 1.756 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.834 1.857 -0.045 1.768 1.759 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.047 1.768 1.781 1.773 -0.106 -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 1.774 -0.105 -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 1.767 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 -0.047 1.768 1.781 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 1.767 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 1.642 -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 6.776 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 1.876 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 2.553 1.633 0.011 0.116 0.390 0.166 0.012 0.023 0.026
0.007 0.046 0.052 0.056 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 9. Mean atomic displacement = 0.0163
* Maximum dynamic memory allocated = 884 MB
siesta: ==============================
Begin CG move = 24
==============================
outcoor: Atomic coordinates (fractional):
1.00577398 0.66159699 0.37400762 1 1 Zn
0.50526255 0.66219475 0.37399138 1 2 Zn
1.01774979 0.32828167 0.37378945 1 3 Zn
0.46450017 0.32784376 0.37801603 1 4 Zn
1.00506447 0.99473339 0.37401431 1 5 Zn
0.50608528 0.99408062 0.37407255 1 6 Zn
0.68528843 0.65830410 0.38865482 2 7 O
0.18544656 0.66079990 0.38620028 2 8 O
0.66894620 0.32942221 0.38496794 2 9 O
0.20032073 0.32667194 0.38491176 2 10 O
0.68584082 1.00201866 0.38790462 2 11 O
0.18461687 0.99338028 0.38674584 2 12 O
0.23652628 0.15325651 0.35238094 1 13 Zn
0.43201625 0.15844918 0.34710295 2 14 O
0.73523132 0.82910963 0.35613815 1 15 Zn
0.92914123 0.82798690 0.34932869 2 16 O
0.23614017 0.82765015 0.35330648 1 17 Zn
0.43182387 0.82816171 0.34921379 2 18 O
0.73603997 0.50351926 0.35138616 1 19 Zn
0.92939002 0.49178438 0.35039312 2 20 O
0.23617780 0.49812746 0.35239279 1 21 Zn
0.43187034 0.49777882 0.34704326 2 22 O
0.73615877 0.15921532 0.35068599 1 23 Zn
0.93016668 0.16487474 0.35017387 2 24 O
0.49402123 0.16176442 0.28324474 1 25 Zn
0.99390592 0.82824711 0.28385993 1 26 Zn
0.49435347 0.82824857 0.28370092 1 27 Zn
0.99376780 0.49503478 0.28378772 1 28 Zn
0.49409397 0.49452800 0.28321613 1 29 Zn
0.99390700 0.16150322 0.28371875 1 30 Zn
0.18568612 0.16132165 0.28631323 2 31 O
0.68744566 0.82837914 0.28887359 2 32 O
0.18617782 0.82833291 0.28709262 2 33 O
0.68709580 0.49536791 0.28649100 2 34 O
0.18552001 0.49508275 0.28624127 2 35 O
0.68688980 0.16183185 0.28615072 2 36 O
0.24252424 0.99425985 0.25186225 1 37 Zn
0.43504079 0.99426047 0.25176020 2 38 O
0.74245421 0.66361551 0.25198279 1 39 Zn
0.93470091 0.66162069 0.25208437 2 40 O
0.24249892 0.66214521 0.25187849 1 41 Zn
0.43505678 0.66216812 0.25176125 2 42 O
0.74346852 0.32852111 0.25146809 1 43 Zn
0.93498266 0.32836070 0.25204473 2 44 O
0.24151345 0.32822030 0.25181278 1 45 Zn
0.43430673 0.32826859 0.25162690 2 46 O
0.74238679 0.99300191 0.25201423 1 47 Zn
0.93471184 0.99487983 0.25208214 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
0.65469762 0.32726066 0.44416097 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 0.6702 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6205 -92230.5341 -92230.5434 0.0288 -3.5209
Dipole moment in unit cell = 0.0000 0.0000 1.6919 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000815 Ry/Bohr/e
siesta: 2 -92230.6797 -92230.5981 -92230.6071 0.0757 -3.6348
Dipole moment in unit cell = 0.0000 0.0000 0.9134 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e
siesta: 3 -92230.6161 -92230.5555 -92230.5722 0.0208 -3.5364
Dipole moment in unit cell = 0.0000 0.0000 0.8911 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e
siesta: 4 -92230.6158 -92230.5566 -92230.5663 0.0205 -3.5349
Dipole moment in unit cell = 0.0000 0.0000 0.6265 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e
siesta: 5 -92230.6172 -92230.5955 -92230.6051 0.0059 -3.5212
Dipole moment in unit cell = 0.0000 0.0000 0.6310 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e
siesta: 6 -92230.6160 -92230.5985 -92230.6078 0.0050 -3.5219
Dipole moment in unit cell = 0.0000 0.0000 0.7399 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e
siesta: 7 -92230.6145 -92230.6082 -92230.6174 0.0023 -3.5292
Dipole moment in unit cell = 0.0000 0.0000 0.7080 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e
siesta: 8 -92230.6140 -92230.6107 -92230.6198 0.0015 -3.5250
Dipole moment in unit cell = 0.0000 0.0000 0.7136 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 9 -92230.6139 -92230.6117 -92230.6209 0.0007 -3.5240
Dipole moment in unit cell = 0.0000 0.0000 0.7259 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e
siesta: 10 -92230.6138 -92230.6125 -92230.6218 0.0005 -3.5254
Dipole moment in unit cell = 0.0000 0.0000 0.7173 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000346 Ry/Bohr/e
siesta: 11 -92230.6139 -92230.6126 -92230.6219 0.0003 -3.5250
Dipole moment in unit cell = 0.0000 0.0000 0.7158 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6132
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.033410 -4.554680 -2.192664
----------------------------------------
Max 1.384142
Res 0.347324 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.231008 constrained
Stress-tensor-Voigt (kbar): -24.54 -34.55 -18.07 -0.07 -0.39 1.06
(Free)E + p*V (eV/cell) -92181.8130
Target enthalpy (eV/cell) -92230.6225
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 0.464 0.213 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
2 11.216 0.456 0.218 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.236 0.178 0.222
3 11.252 0.490 0.212 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.236 0.180 0.229
4 11.291 0.522 0.215 1.980 1.969 1.971 1.980 1.972 0.007
0.007 0.005 0.003 0.009 0.236 0.207 0.208
5 11.220 0.464 0.213 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.179 0.226
6 11.218 0.457 0.218 1.978 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.223
13 11.212 0.345 0.245 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 11.224 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.222
17 11.211 0.366 0.228 1.983 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.219
19 11.195 0.373 0.226 1.983 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.222 0.238 0.222
21 11.212 0.342 0.247 1.983 1.973 1.977 1.983 1.972 0.002
0.006 0.007 0.003 0.005 0.246 0.245 0.221
23 11.191 0.371 0.225 1.983 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.221 0.238 0.222
25 11.180 0.347 0.237 1.980 1.974 1.976 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
26 11.194 0.360 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.199 0.365 0.228 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
28 11.200 0.367 0.227 1.981 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.231
29 11.181 0.348 0.236 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.200 0.366 0.227 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.231
37 11.196 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.203 0.391 0.209 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.226
41 11.195 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.225
43 11.189 0.373 0.218 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.192 0.379 0.215 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.230 0.225
47 11.202 0.391 0.209 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
49 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.169 0.326 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
51 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.168 0.322 0.246 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
54 11.169 0.326 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
61 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 0.227 0.229
63 11.156 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.230
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 0.228 0.230
67 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 0.229
69 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
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 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 0.248 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 0.478 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 11.209 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 6.782 1.896 -0.051 1.701 1.846 1.663 -0.084 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.779 1.885 -0.046 1.701 1.854 1.650 -0.083 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.784 1.854 -0.038 1.750 1.806 1.683 -0.096 -0.112 -0.091
0.006 0.004 0.008 0.005 0.006
10 6.775 1.896 -0.053 1.705 1.864 1.627 -0.083 -0.136 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.782 1.894 -0.051 1.700 1.850 1.660 -0.085 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.779 1.886 -0.047 1.704 1.848 1.652 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.826 1.872 -0.052 1.736 1.733 1.815 -0.097 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.814 1.871 -0.050 1.726 1.752 1.789 -0.095 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.817 1.871 -0.050 1.727 1.749 1.794 -0.094 -0.103 -0.113
0.009 0.007 0.005 0.008 0.007
20 6.803 1.870 -0.048 1.729 1.756 1.767 -0.095 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.824 1.872 -0.052 1.735 1.733 1.815 -0.097 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.804 1.870 -0.048 1.729 1.755 1.769 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.767 1.746 1.758 -0.104 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.862 -0.042 1.763 1.729 1.760 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.807 1.861 -0.044 1.766 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.814 1.861 -0.044 1.771 1.734 1.772 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.809 1.862 -0.044 1.767 1.746 1.758 -0.104 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.817 1.861 -0.045 1.773 1.736 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.828 1.858 -0.045 1.761 1.763 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.827 1.858 -0.045 1.761 1.760 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.827 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.761 1.775 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.858 -0.045 1.760 1.764 1.774 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.827 1.858 -0.045 1.761 1.760 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.833 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 6.831 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 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 6.834 1.857 -0.045 1.769 1.757 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.834 1.857 -0.045 1.768 1.758 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.831 1.857 -0.045 1.767 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 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
64 6.843 1.859 -0.048 1.767 1.780 1.774 -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 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.767 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 1.781 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 1.767 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 6.777 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 1.876 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 2.556 1.641 0.010 0.115 0.390 0.164 0.011 0.024 0.025
0.007 0.046 0.052 0.056 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 886 MB
siesta: ==============================
Begin CG move = 25
==============================
outcoor: Atomic coordinates (fractional):
1.00584491 0.66148613 0.37401234 1 1 Zn
0.50520840 0.66194867 0.37399948 1 2 Zn
1.01760395 0.32825375 0.37379538 1 3 Zn
0.46456852 0.32787766 0.37800460 1 4 Zn
1.00516079 0.99473263 0.37402087 1 5 Zn
0.50605385 0.99424493 0.37405352 1 6 Zn
0.68508180 0.65841308 0.38863009 2 7 O
0.18557296 0.66065699 0.38615176 2 8 O
0.66885227 0.32946584 0.38496408 2 9 O
0.20028912 0.32670945 0.38490100 2 10 O
0.68588771 1.00182206 0.38788805 2 11 O
0.18474021 0.99356193 0.38664477 2 12 O
0.23642877 0.15345990 0.35226389 1 13 Zn
0.43209459 0.15838424 0.34698257 2 14 O
0.73536127 0.82903499 0.35621735 1 15 Zn
0.92904984 0.82791964 0.34936573 2 16 O
0.23607428 0.82766351 0.35334870 1 17 Zn
0.43161618 0.82823603 0.34918441 2 18 O
0.73592387 0.50361487 0.35128837 1 19 Zn
0.92929978 0.49175891 0.35042755 2 20 O
0.23615257 0.49807175 0.35225679 1 21 Zn
0.43193708 0.49769030 0.34691973 2 22 O
0.73610474 0.15911349 0.35064653 1 23 Zn
0.93008343 0.16480629 0.35022586 2 24 O
0.49415023 0.16168065 0.28310649 1 25 Zn
0.99400559 0.82819594 0.28387195 1 26 Zn
0.49448004 0.82819301 0.28373470 1 27 Zn
0.99385426 0.49495623 0.28381141 1 28 Zn
0.49423753 0.49452247 0.28308497 1 29 Zn
0.99397001 0.16148968 0.28374422 1 30 Zn
0.18571863 0.16127236 0.28628077 2 31 O
0.68747788 0.82833402 0.28882944 2 32 O
0.18625647 0.82826755 0.28709652 2 33 O
0.68716306 0.49528037 0.28647365 2 34 O
0.18555588 0.49503324 0.28621750 2 35 O
0.68694397 0.16181899 0.28614069 2 36 O
0.24253822 0.99419657 0.25185852 1 37 Zn
0.43499007 0.99411788 0.25171692 2 38 O
0.74254265 0.66350647 0.25195849 1 39 Zn
0.93468541 0.66148515 0.25206756 2 40 O
0.24252088 0.66213494 0.25187533 1 41 Zn
0.43500492 0.66219038 0.25172004 2 42 O
0.74349333 0.32848130 0.25155732 1 43 Zn
0.93501446 0.32829693 0.25204094 2 44 O
0.24157895 0.32818510 0.25180578 1 45 Zn
0.43419380 0.32820680 0.25154764 2 46 O
0.74247539 0.99301722 0.25198426 1 47 Zn
0.93468758 0.99488981 0.25206762 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
0.65440685 0.32727070 0.44409858 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 0.7276 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6152 -92230.6277 -92230.6370 0.0031 -3.5269
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: 2 -92230.6201 -92230.6147 -92230.6240 0.0171 -3.5149
Dipole moment in unit cell = 0.0000 0.0000 0.6944 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e
siesta: 3 -92230.6152 -92230.6260 -92230.6349 0.0023 -3.5250
Dipole moment in unit cell = 0.0000 0.0000 0.6988 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e
siesta: 4 -92230.6152 -92230.6247 -92230.6339 0.0019 -3.5252
Dipole moment in unit cell = 0.0000 0.0000 0.7250 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000349 Ry/Bohr/e
siesta: 5 -92230.6151 -92230.6190 -92230.6282 0.0009 -3.5263
Dipole moment in unit cell = 0.0000 0.0000 0.7148 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 6 -92230.6150 -92230.6160 -92230.6253 0.0005 -3.5252
Dipole moment in unit cell = 0.0000 0.0000 0.7108 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e
siesta: 7 -92230.6151 -92230.6160 -92230.6252 0.0004 -3.5250
Dipole moment in unit cell = 0.0000 0.0000 0.7144 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6151
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.905782 -4.512072 -2.086616
----------------------------------------
Max 1.384104
Res 0.346225 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.175594 constrained
Stress-tensor-Voigt (kbar): -24.68 -34.48 -18.15 -0.06 -0.38 1.07
(Free)E + p*V (eV/cell) -92181.7279
Target enthalpy (eV/cell) -92230.6243
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 0.465 0.213 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
2 11.216 0.457 0.218 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.236 0.178 0.222
3 11.253 0.490 0.212 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.236 0.180 0.229
4 11.292 0.522 0.214 1.981 1.969 1.971 1.980 1.972 0.007
0.007 0.005 0.003 0.009 0.236 0.207 0.208
5 11.220 0.464 0.213 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.179 0.226
6 11.218 0.458 0.218 1.979 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.223
13 11.212 0.345 0.245 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 11.224 0.388 0.219 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.222
17 11.211 0.365 0.229 1.983 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.219
19 11.195 0.373 0.226 1.983 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.221 0.238 0.222
21 11.211 0.342 0.247 1.983 1.973 1.977 1.983 1.972 0.002
0.006 0.007 0.003 0.005 0.246 0.244 0.221
23 11.191 0.371 0.225 1.983 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.221 0.238 0.222
25 11.179 0.347 0.237 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
26 11.195 0.362 0.228 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.199 0.365 0.228 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
28 11.201 0.368 0.227 1.981 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.231
29 11.181 0.348 0.236 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.200 0.367 0.227 1.981 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.231
37 11.196 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.203 0.391 0.209 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.226
41 11.195 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.225
43 11.189 0.373 0.218 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.226
45 11.192 0.377 0.216 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.202 0.390 0.209 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
49 11.168 0.323 0.246 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
50 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 0.228 0.226
51 11.168 0.323 0.246 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
52 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.168 0.321 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
54 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 0.228 0.226
61 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 0.227 0.229
63 11.156 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.230
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 0.228 0.230
67 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 0.228 0.229
69 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
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 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 0.248 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 0.478 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 11.209 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 11.208 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.783 1.895 -0.051 1.701 1.846 1.662 -0.084 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.779 1.885 -0.046 1.701 1.854 1.650 -0.083 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.785 1.854 -0.039 1.750 1.807 1.683 -0.096 -0.113 -0.091
0.006 0.004 0.008 0.005 0.006
10 6.774 1.896 -0.053 1.705 1.863 1.627 -0.083 -0.135 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.782 1.894 -0.051 1.700 1.850 1.660 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.780 1.886 -0.047 1.704 1.849 1.652 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.825 1.872 -0.052 1.736 1.733 1.815 -0.097 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.726 1.752 1.789 -0.095 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.816 1.871 -0.050 1.727 1.749 1.793 -0.094 -0.102 -0.113
0.009 0.007 0.005 0.008 0.007
20 6.803 1.870 -0.048 1.729 1.756 1.767 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.824 1.872 -0.052 1.735 1.732 1.815 -0.097 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.804 1.870 -0.048 1.729 1.755 1.769 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.810 1.862 -0.044 1.767 1.746 1.758 -0.104 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.862 -0.042 1.762 1.730 1.759 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.807 1.861 -0.044 1.766 1.744 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.814 1.861 -0.044 1.772 1.734 1.772 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.810 1.862 -0.044 1.767 1.747 1.758 -0.104 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.818 1.861 -0.045 1.773 1.736 1.773 -0.106 -0.102 -0.107
0.008 0.006 0.006 0.008 0.006
38 6.828 1.858 -0.045 1.761 1.763 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.827 1.858 -0.045 1.761 1.760 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.828 1.858 -0.045 1.761 1.763 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.761 1.775 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.858 -0.045 1.761 1.765 1.774 -0.103 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.827 1.858 -0.045 1.761 1.760 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.833 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 6.831 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 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 6.834 1.857 -0.045 1.769 1.757 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.834 1.857 -0.045 1.768 1.758 1.780 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.831 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 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
64 6.843 1.859 -0.048 1.767 1.780 1.774 -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 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.859 -0.048 1.767 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 -0.047 1.767 1.781 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 1.767 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 6.777 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 1.876 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 2.556 1.640 0.010 0.115 0.390 0.165 0.012 0.024 0.025
0.007 0.046 0.052 0.056 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 10. Mean atomic displacement = 0.0133
* Maximum dynamic memory allocated = 886 MB
siesta: ==============================
Begin CG move = 26
==============================
outcoor: Atomic coordinates (fractional):
1.00558000 0.66174131 0.37392861 1 1 Zn
0.50639550 0.66204046 0.37416737 1 2 Zn
1.01785169 0.32825105 0.37358949 1 3 Zn
0.46472741 0.32831920 0.37827780 1 4 Zn
1.00519879 0.99478453 0.37394277 1 5 Zn
0.50651580 0.99430351 0.37421820 1 6 Zn
0.68477452 0.65909354 0.38878329 2 7 O
0.18485243 0.66158189 0.38643733 2 8 O
0.66928042 0.32949436 0.38513297 2 9 O
0.20010482 0.32620250 0.38504255 2 10 O
0.68541043 1.00200271 0.38788648 2 11 O
0.18399533 0.99219582 0.38715103 2 12 O
0.23620325 0.15236605 0.35231746 1 13 Zn
0.43146896 0.15777249 0.34772873 2 14 O
0.73551543 0.82915864 0.35582590 1 15 Zn
0.92875165 0.82815811 0.34925153 2 16 O
0.23618265 0.82776403 0.35303446 1 17 Zn
0.43158140 0.82828371 0.34918166 2 18 O
0.73632861 0.50323751 0.35178414 1 19 Zn
0.93007028 0.49153678 0.35024071 2 20 O
0.23594515 0.49865981 0.35233319 1 21 Zn
0.43152130 0.49838566 0.34775547 2 22 O
0.73621385 0.15978140 0.35077679 1 23 Zn
0.93064409 0.16531670 0.34995135 2 24 O
0.49451297 0.16208348 0.28302353 1 25 Zn
0.99417610 0.82824605 0.28368715 1 26 Zn
0.49468129 0.82823621 0.28342356 1 27 Zn
0.99391625 0.49506125 0.28367508 1 28 Zn
0.49441773 0.49457882 0.28304271 1 29 Zn
0.99416544 0.16159452 0.28356840 1 30 Zn
0.18549464 0.16124023 0.28653637 2 31 O
0.68674194 0.82847377 0.28886816 2 32 O
0.18589272 0.82850608 0.28691853 2 33 O
0.68678316 0.49514034 0.28662049 2 34 O
0.18529685 0.49536568 0.28646400 2 35 O
0.68655747 0.16232686 0.28621994 2 36 O
0.24265802 0.99475812 0.25181502 1 37 Zn
0.43535575 0.99480961 0.25193965 2 38 O
0.74233183 0.66350394 0.25197773 1 39 Zn
0.93476755 0.66200088 0.25209708 2 40 O
0.24266455 0.66188295 0.25185869 1 41 Zn
0.43535495 0.66200875 0.25194810 2 42 O
0.74341789 0.32867774 0.25146240 1 43 Zn
0.93524059 0.32849173 0.25203972 2 44 O
0.24164506 0.32824924 0.25191562 1 45 Zn
0.43478532 0.32834473 0.25189215 2 46 O
0.74235137 0.99329553 0.25196061 1 47 Zn
0.93473195 0.99489988 0.25208512 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
0.65589904 0.32712701 0.44440181 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 0.1461 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000070 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6509 -92230.5718 -92230.5811 0.0323 -3.5227
Dipole moment in unit cell = 0.0000 0.0000 7.3575 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003546 Ry/Bohr/e
siesta: 2 -92233.2852 -92230.3673 -92230.3760 0.6266 -3.7249
Dipole moment in unit cell = 0.0000 0.0000 0.5635 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000272 Ry/Bohr/e
siesta: 3 -92230.6341 -92230.5736 -92230.6222 0.0193 -3.5285
Dipole moment in unit cell = 0.0000 0.0000 0.7405 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e
siesta: 4 -92230.6319 -92230.5743 -92230.5832 0.0185 -3.5348
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 -92230.6314 -92230.5761 -92230.5852 0.0179 -3.5333
Dipole moment in unit cell = 0.0000 0.0000 0.6381 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 6 -92230.6299 -92230.5996 -92230.6087 0.0087 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.7686 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e
siesta: 7 -92230.6290 -92230.6126 -92230.6219 0.0062 -3.5269
Dipole moment in unit cell = 0.0000 0.0000 0.6787 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: 8 -92230.6289 -92230.6171 -92230.6264 0.0028 -3.5247
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: 9 -92230.6287 -92230.6200 -92230.6290 0.0016 -3.5244
Dipole moment in unit cell = 0.0000 0.0000 0.6711 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 10 -92230.6284 -92230.6244 -92230.6334 0.0008 -3.5239
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: 11 -92230.6284 -92230.6261 -92230.6353 0.0004 -3.5233
Dipole moment in unit cell = 0.0000 0.0000 0.6725 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6262
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.604323 -4.699283 -1.534217
----------------------------------------
Max 1.383762
Res 0.346478 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.198966 constrained
Stress-tensor-Voigt (kbar): -25.28 -34.34 -17.54 -0.07 -0.38 0.61
(Free)E + p*V (eV/cell) -92181.8288
Target enthalpy (eV/cell) -92230.6353
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 0.464 0.214 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.181 0.227
2 11.213 0.452 0.220 1.978 1.980 1.973 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.180 0.222
3 11.251 0.486 0.214 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.236 0.181 0.229
4 11.287 0.521 0.214 1.980 1.969 1.971 1.980 1.972 0.007
0.007 0.004 0.003 0.009 0.236 0.205 0.208
5 11.221 0.463 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.215 0.453 0.220 1.978 1.980 1.973 1.978 1.971 0.007
0.004 0.002 0.003 0.008 0.236 0.180 0.223
13 11.214 0.348 0.244 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.222
15 11.222 0.386 0.219 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.241 0.222
17 11.213 0.367 0.228 1.983 1.974 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.220
19 11.198 0.377 0.224 1.983 1.974 1.975 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.222 0.238 0.222
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 0.246 0.244 0.222
23 11.192 0.374 0.224 1.983 1.975 1.974 1.980 1.975 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.222
25 11.179 0.347 0.237 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.193 0.357 0.231 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.196 0.361 0.230 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.230
28 11.198 0.364 0.228 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
29 11.182 0.350 0.235 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.197 0.363 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.205 0.395 0.207 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.196 0.384 0.212 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.225
43 11.190 0.374 0.217 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 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 0.228 0.230 0.224
47 11.203 0.393 0.208 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
49 11.170 0.325 0.245 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
50 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 0.234 0.228 0.226
51 11.170 0.325 0.245 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
52 11.169 0.325 0.245 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
53 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 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 0.234 0.228 0.226
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 0.229 0.228 0.229
63 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 0.228 0.229 0.230
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 0.228 0.229
67 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
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 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 0.338 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 0.480 0.191 1.981 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 0.479 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 6.784 1.895 -0.051 1.703 1.846 1.663 -0.085 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.777 1.886 -0.046 1.703 1.850 1.649 -0.083 -0.137 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.854 -0.039 1.750 1.806 1.685 -0.096 -0.112 -0.092
0.006 0.004 0.008 0.005 0.006
10 6.773 1.897 -0.052 1.704 1.863 1.626 -0.084 -0.136 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.783 1.894 -0.050 1.701 1.850 1.661 -0.086 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.047 1.706 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.822 1.872 -0.051 1.733 1.734 1.813 -0.096 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.814 1.870 -0.050 1.726 1.754 1.788 -0.095 -0.104 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.814 1.870 -0.049 1.728 1.748 1.790 -0.094 -0.102 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.804 1.870 -0.048 1.729 1.757 1.768 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.823 1.872 -0.052 1.732 1.734 1.813 -0.096 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.804 1.870 -0.048 1.729 1.756 1.770 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.810 1.862 -0.044 1.768 1.745 1.759 -0.105 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.798 1.862 -0.042 1.764 1.730 1.760 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.807 1.861 -0.044 1.767 1.745 1.757 -0.104 -0.106 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.861 -0.044 1.771 1.734 1.769 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.810 1.862 -0.045 1.768 1.746 1.758 -0.104 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.817 1.862 -0.045 1.773 1.737 1.772 -0.107 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.828 1.858 -0.045 1.760 1.764 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.827 1.858 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.829 1.859 -0.045 1.760 1.764 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.831 1.859 -0.045 1.759 1.765 1.776 -0.102 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.827 1.858 -0.045 1.761 1.761 1.773 -0.103 -0.106 -0.108
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 6.831 1.857 -0.045 1.768 1.754 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 1.758 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.834 1.857 -0.045 1.769 1.757 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.833 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
60 6.831 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
64 6.843 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 6.843 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
68 6.843 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 6.843 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
72 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
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 1.812 -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 1.817 -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 2.553 1.645 0.010 0.114 0.388 0.161 0.011 0.024 0.024
0.007 0.046 0.052 0.055 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 888 MB
siesta: ==============================
Begin CG move = 27
==============================
outcoor: Atomic coordinates (fractional):
1.00562956 0.66169357 0.37394427 1 1 Zn
0.50617340 0.66202329 0.37413596 1 2 Zn
1.01780534 0.32825156 0.37362801 1 3 Zn
0.46469768 0.32823659 0.37822669 1 4 Zn
1.00519168 0.99477482 0.37395738 1 5 Zn
0.50642937 0.99429255 0.37418739 1 6 Zn
0.68483201 0.65896623 0.38875463 2 7 O
0.18498724 0.66140885 0.38638390 2 8 O
0.66920031 0.32948903 0.38510137 2 9 O
0.20013930 0.32629734 0.38501607 2 10 O
0.68549973 1.00196891 0.38788678 2 11 O
0.18413469 0.99245141 0.38705631 2 12 O
0.23624544 0.15257071 0.35230744 1 13 Zn
0.43158601 0.15788695 0.34758913 2 14 O
0.73548658 0.82913550 0.35589914 1 15 Zn
0.92880744 0.82811349 0.34927290 2 16 O
0.23616238 0.82774523 0.35309325 1 17 Zn
0.43158791 0.82827479 0.34918217 2 18 O
0.73625289 0.50330812 0.35169138 1 19 Zn
0.92992612 0.49157834 0.35027567 2 20 O
0.23598395 0.49854979 0.35231890 1 21 Zn
0.43159909 0.49825556 0.34759911 2 22 O
0.73619344 0.15965644 0.35075242 1 23 Zn
0.93053919 0.16522121 0.35000271 2 24 O
0.49444511 0.16200811 0.28303905 1 25 Zn
0.99414420 0.82823668 0.28372173 1 26 Zn
0.49464364 0.82822813 0.28348177 1 27 Zn
0.99390466 0.49504160 0.28370059 1 28 Zn
0.49438402 0.49456828 0.28305062 1 29 Zn
0.99412888 0.16157490 0.28360129 1 30 Zn
0.18553655 0.16124624 0.28648855 2 31 O
0.68687963 0.82844763 0.28886092 2 32 O
0.18596077 0.82846146 0.28695183 2 33 O
0.68685424 0.49516654 0.28659302 2 34 O
0.18534531 0.49530348 0.28641789 2 35 O
0.68662978 0.16223184 0.28620511 2 36 O
0.24263561 0.99465306 0.25182315 1 37 Zn
0.43528734 0.99468019 0.25189798 2 38 O
0.74237127 0.66350441 0.25197413 1 39 Zn
0.93475218 0.66190439 0.25209155 2 40 O
0.24263767 0.66193009 0.25186180 1 41 Zn
0.43528946 0.66204273 0.25190544 2 42 O
0.74343201 0.32864098 0.25148016 1 43 Zn
0.93519828 0.32845528 0.25203995 2 44 O
0.24163270 0.32823724 0.25189507 1 45 Zn
0.43467465 0.32831893 0.25182770 2 46 O
0.74237458 0.99324346 0.25196503 1 47 Zn
0.93472365 0.99489799 0.25208185 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
0.65561986 0.32715389 0.44434508 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 0.7827 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6297 -92230.6357 -92230.6449 0.0259 -3.5271
Dipole moment in unit cell = -0.0000 -0.0000 -0.6396 D
Electric field for dipole correction = 0.000000 0.000000 0.000308 Ry/Bohr/e
siesta: 2 -92230.7190 -92230.6214 -92230.6308 0.0552 -3.5349
Dipole moment in unit cell = 0.0000 0.0000 0.6417 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e
siesta: 3 -92230.6296 -92230.6352 -92230.6438 0.0230 -3.5208
Dipole moment in unit cell = 0.0000 0.0000 0.6429 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e
siesta: 4 -92230.6296 -92230.6351 -92230.6442 0.0227 -3.5209
Dipole moment in unit cell = 0.0000 0.0000 0.6861 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 5 -92230.6297 -92230.6293 -92230.6384 0.0023 -3.5285
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: 6 -92230.6293 -92230.6289 -92230.6379 0.0029 -3.5270
Dipole moment in unit cell = 0.0000 0.0000 0.6714 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: 7 -92230.6293 -92230.6289 -92230.6382 0.0005 -3.5235
Dipole moment in unit cell = 0.0000 0.0000 0.6756 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6290
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.646609 -4.673808 -1.646978
----------------------------------------
Max 1.384216
Res 0.345813 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.148023 constrained
Stress-tensor-Voigt (kbar): -25.19 -34.37 -17.64 -0.06 -0.39 0.69
(Free)E + p*V (eV/cell) -92181.8115
Target enthalpy (eV/cell) -92230.6381
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 0.464 0.214 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.181 0.226
2 11.214 0.453 0.220 1.979 1.980 1.973 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.222
3 11.251 0.486 0.214 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.236 0.181 0.229
4 11.288 0.521 0.214 1.980 1.969 1.971 1.980 1.972 0.007
0.007 0.004 0.003 0.009 0.236 0.205 0.208
5 11.221 0.463 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.215 0.454 0.219 1.978 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.180 0.223
13 11.213 0.347 0.244 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 11.223 0.387 0.219 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.241 0.222
17 11.212 0.366 0.228 1.983 1.974 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.220
19 11.197 0.377 0.225 1.983 1.974 1.975 1.980 1.974 0.003
0.006 0.007 0.005 0.005 0.222 0.238 0.222
21 11.213 0.345 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.246 0.244 0.221
23 11.192 0.373 0.224 1.983 1.975 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.222
25 11.180 0.347 0.237 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.193 0.358 0.230 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.197 0.362 0.230 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.230
28 11.199 0.365 0.228 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
29 11.181 0.350 0.235 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.198 0.363 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.205 0.394 0.208 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.196 0.384 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.225
43 11.190 0.374 0.217 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.203 0.392 0.208 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
49 11.169 0.325 0.245 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
50 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 0.234 0.228 0.226
51 11.169 0.325 0.245 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
52 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
53 11.169 0.324 0.246 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
54 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 0.234 0.228 0.226
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 0.229 0.228 0.229
63 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 0.229 0.230
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 0.228 0.229
67 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
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 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 0.338 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 11.209 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 0.479 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 6.784 1.895 -0.051 1.702 1.846 1.663 -0.085 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.777 1.886 -0.046 1.702 1.851 1.649 -0.083 -0.137 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.854 -0.039 1.750 1.806 1.684 -0.096 -0.112 -0.092
0.006 0.004 0.008 0.005 0.006
10 6.773 1.897 -0.052 1.704 1.863 1.626 -0.083 -0.136 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.782 1.894 -0.050 1.701 1.850 1.660 -0.086 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.777 1.887 -0.047 1.706 1.844 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.823 1.872 -0.051 1.734 1.734 1.813 -0.096 -0.102 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.814 1.870 -0.050 1.726 1.754 1.788 -0.095 -0.104 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.814 1.870 -0.049 1.727 1.748 1.790 -0.094 -0.102 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.804 1.870 -0.048 1.729 1.756 1.768 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.823 1.872 -0.052 1.733 1.734 1.814 -0.096 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.804 1.870 -0.048 1.729 1.755 1.770 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.810 1.862 -0.044 1.768 1.745 1.759 -0.105 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.797 1.862 -0.042 1.763 1.730 1.760 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.807 1.861 -0.044 1.767 1.745 1.757 -0.104 -0.106 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.861 -0.044 1.771 1.734 1.770 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.810 1.862 -0.044 1.768 1.746 1.758 -0.104 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.818 1.861 -0.045 1.773 1.737 1.772 -0.107 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.828 1.858 -0.045 1.760 1.764 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.827 1.858 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.828 1.859 -0.045 1.760 1.764 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.831 1.859 -0.045 1.760 1.765 1.775 -0.103 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.827 1.858 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.833 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 6.831 1.857 -0.045 1.768 1.754 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 1.758 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.834 1.857 -0.045 1.769 1.757 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.831 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
64 6.843 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 6.843 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
68 6.843 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 6.843 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
72 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
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 2.553 1.644 0.010 0.114 0.389 0.162 0.011 0.024 0.024
0.007 0.046 0.052 0.055 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 11. Mean atomic displacement = 0.0108
* Maximum dynamic memory allocated = 889 MB
siesta: ==============================
Begin CG move = 28
==============================
outcoor: Atomic coordinates (fractional):
1.00556865 0.66170847 0.37385242 1 1 Zn
0.50569312 0.66241416 0.37429247 1 2 Zn
1.01818575 0.32813127 0.37352046 1 3 Zn
0.46484368 0.32804146 0.37868760 1 4 Zn
1.00514615 0.99493509 0.37385117 1 5 Zn
0.50598837 0.99396847 0.37432280 1 6 Zn
0.68536248 0.66007776 0.38893705 2 7 O
0.18458505 0.66189942 0.38652801 2 8 O
0.66943858 0.32966432 0.38552121 2 9 O
0.20002174 0.32604382 0.38504926 2 10 O
0.68611004 1.00169636 0.38781077 2 11 O
0.18387012 0.99160668 0.38732725 2 12 O
0.23550267 0.15154078 0.35236804 1 13 Zn
0.43123730 0.15777378 0.34815631 2 14 O
0.73562663 0.82929955 0.35597789 1 15 Zn
0.92817002 0.82822572 0.34913598 2 16 O
0.23605057 0.82773888 0.35296410 1 17 Zn
0.43132389 0.82836973 0.34906607 2 18 O
0.73642665 0.50337749 0.35203736 1 19 Zn
0.93034219 0.49152644 0.35005529 2 20 O
0.23549558 0.49939876 0.35234329 1 21 Zn
0.43143236 0.49877396 0.34821270 2 22 O
0.73634080 0.15974640 0.35091281 1 23 Zn
0.93075433 0.16537424 0.34971538 2 24 O
0.49453074 0.16193274 0.28316019 1 25 Zn
0.99436357 0.82839756 0.28362460 1 26 Zn
0.49472251 0.82833183 0.28349573 1 27 Zn
0.99407124 0.49511798 0.28361037 1 28 Zn
0.49476639 0.49474939 0.28318904 1 29 Zn
0.99419422 0.16156763 0.28351170 1 30 Zn
0.18565238 0.16118781 0.28660543 2 31 O
0.68645220 0.82856122 0.28863930 2 32 O
0.18608512 0.82860383 0.28664895 2 33 O
0.68692391 0.49492762 0.28687992 2 34 O
0.18543969 0.49543993 0.28654785 2 35 O
0.68666633 0.16274233 0.28628810 2 36 O
0.24295267 0.99481121 0.25186655 1 37 Zn
0.43533673 0.99510312 0.25189671 2 38 O
0.74238286 0.66310649 0.25198971 1 39 Zn
0.93448566 0.66184450 0.25200712 2 40 O
0.24286124 0.66190672 0.25189460 1 41 Zn
0.43527573 0.66180507 0.25189425 2 42 O
0.74358847 0.32878453 0.25175217 1 43 Zn
0.93531381 0.32852254 0.25195298 2 44 O
0.24200394 0.32824445 0.25200506 1 45 Zn
0.43455107 0.32846424 0.25184431 2 46 O
0.74246025 0.99366290 0.25194222 1 47 Zn
0.93445038 0.99508977 0.25199463 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
0.65712754 0.32693069 0.44454733 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 0.8552 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6429 -92230.5608 -92230.5699 0.0134 -3.5362
Dipole moment in unit cell = -0.0000 -0.0000 -1.2490 D
Electric field for dipole correction = 0.000000 0.000000 0.000602 Ry/Bohr/e
siesta: 2 -92230.8323 -92230.6195 -92230.6286 0.0614 -3.5606
Dipole moment in unit cell = 0.0000 0.0000 0.6671 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 3 -92230.6411 -92230.5690 -92230.5777 0.0121 -3.5250
Dipole moment in unit cell = 0.0000 0.0000 0.6576 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: 4 -92230.6411 -92230.5700 -92230.5789 0.0119 -3.5245
Dipole moment in unit cell = 0.0000 0.0000 0.7208 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000347 Ry/Bohr/e
siesta: 5 -92230.6400 -92230.6121 -92230.6211 0.0053 -3.5240
Dipole moment in unit cell = 0.0000 0.0000 0.6472 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e
siesta: 6 -92230.6402 -92230.6142 -92230.6234 0.0042 -3.5204
Dipole moment in unit cell = 0.0000 0.0000 0.7353 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 7 -92230.6396 -92230.6308 -92230.6399 0.0032 -3.5286
Dipole moment in unit cell = 0.0000 0.0000 0.6972 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e
siesta: 8 -92230.6397 -92230.6326 -92230.6417 0.0013 -3.5274
Dipole moment in unit cell = 0.0000 0.0000 0.6846 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: 9 -92230.6394 -92230.6380 -92230.6470 0.0003 -3.5247
Dipole moment in unit cell = 0.0000 0.0000 0.6852 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6381
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.681692 -4.604795 -1.685219
----------------------------------------
Max 1.385101
Res 0.346330 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.216671 constrained
Stress-tensor-Voigt (kbar): -25.11 -34.21 -17.41 -0.13 -0.41 0.83
(Free)E + p*V (eV/cell) -92182.1126
Target enthalpy (eV/cell) -92230.6472
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 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.181 0.226
2 11.215 0.455 0.219 1.978 1.980 1.973 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.222
3 11.253 0.486 0.215 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.229
4 11.287 0.525 0.211 1.980 1.969 1.971 1.980 1.972 0.007
0.007 0.004 0.003 0.009 0.236 0.204 0.207
5 11.222 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.225
6 11.216 0.456 0.218 1.978 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.224
13 11.215 0.349 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.222
15 11.221 0.384 0.220 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.222
17 11.214 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.221
19 11.200 0.380 0.223 1.983 1.974 1.975 1.980 1.974 0.003
0.006 0.007 0.005 0.006 0.222 0.238 0.222
21 11.214 0.347 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.246 0.244 0.222
23 11.193 0.375 0.224 1.983 1.975 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.222
25 11.183 0.353 0.234 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.194 0.360 0.230 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.196 0.362 0.230 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
28 11.197 0.363 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
29 11.185 0.356 0.233 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.197 0.361 0.230 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
37 11.196 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.205 0.394 0.207 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.195 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.230 0.225
43 11.190 0.374 0.217 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.195 0.384 0.213 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.202 0.392 0.208 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
49 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 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 0.228 0.226
51 11.169 0.325 0.245 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
52 11.169 0.325 0.245 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
53 11.169 0.325 0.245 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
54 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 0.228 0.226
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 0.229 0.228 0.229
63 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 0.229 0.230
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 0.228 0.229
67 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 0.228 0.229
69 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 0.228 0.229
71 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 0.229 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 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
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 1.981 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 11.208 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 11.209 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 0.479 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 6.782 1.895 -0.051 1.701 1.846 1.663 -0.084 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.886 -0.047 1.703 1.848 1.649 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.788 1.855 -0.039 1.750 1.810 1.684 -0.096 -0.114 -0.091
0.006 0.004 0.008 0.005 0.006
10 6.771 1.897 -0.052 1.704 1.863 1.625 -0.084 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.894 -0.050 1.699 1.851 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.776 1.889 -0.047 1.706 1.840 1.650 -0.083 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.821 1.872 -0.051 1.731 1.733 1.813 -0.096 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.813 1.870 -0.049 1.726 1.754 1.787 -0.096 -0.104 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.815 1.870 -0.049 1.729 1.748 1.790 -0.094 -0.102 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.804 1.870 -0.048 1.729 1.756 1.768 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.821 1.872 -0.051 1.730 1.734 1.813 -0.095 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.805 1.870 -0.048 1.730 1.755 1.770 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.810 1.862 -0.044 1.768 1.744 1.759 -0.105 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.797 1.862 -0.042 1.762 1.732 1.758 -0.103 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.808 1.861 -0.044 1.766 1.746 1.757 -0.104 -0.106 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.044 1.772 1.734 1.769 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.810 1.862 -0.045 1.768 1.745 1.759 -0.105 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.818 1.862 -0.045 1.774 1.737 1.771 -0.107 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.829 1.859 -0.045 1.760 1.763 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.827 1.858 -0.045 1.761 1.761 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.828 1.859 -0.045 1.760 1.763 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.830 1.859 -0.045 1.761 1.763 1.775 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.859 -0.045 1.760 1.765 1.774 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.828 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.831 1.857 -0.045 1.768 1.754 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 1.758 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.833 1.857 -0.045 1.768 1.757 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
64 6.843 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 6.843 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
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 6.843 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
72 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
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 2.549 1.641 0.010 0.114 0.389 0.160 0.012 0.023 0.024
0.007 0.046 0.052 0.055 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 889 MB
siesta: ==============================
Begin CG move = 29
==============================
outcoor: Atomic coordinates (fractional):
1.00556887 0.66170842 0.37385275 1 1 Zn
0.50569485 0.66241276 0.37429190 1 2 Zn
1.01818438 0.32813170 0.37352085 1 3 Zn
0.46484316 0.32804216 0.37868594 1 4 Zn
1.00514632 0.99493452 0.37385155 1 5 Zn
0.50598996 0.99396964 0.37432231 1 6 Zn
0.68536057 0.66007375 0.38893639 2 7 O
0.18458650 0.66189765 0.38652749 2 8 O
0.66943773 0.32966368 0.38551970 2 9 O
0.20002216 0.32604473 0.38504914 2 10 O
0.68610784 1.00169734 0.38781105 2 11 O
0.18387107 0.99160973 0.38732627 2 12 O
0.23550535 0.15154449 0.35236782 1 13 Zn
0.43123855 0.15777419 0.34815426 2 14 O
0.73562613 0.82929896 0.35597760 1 15 Zn
0.92817232 0.82822532 0.34913647 2 16 O
0.23605097 0.82773890 0.35296457 1 17 Zn
0.43132484 0.82836938 0.34906649 2 18 O
0.73642602 0.50337724 0.35203611 1 19 Zn
0.93034069 0.49152663 0.35005608 2 20 O
0.23549733 0.49939571 0.35234320 1 21 Zn
0.43143297 0.49877209 0.34821049 2 22 O
0.73634027 0.15974607 0.35091223 1 23 Zn
0.93075356 0.16537369 0.34971642 2 24 O
0.49453044 0.16193301 0.28315976 1 25 Zn
0.99436278 0.82839698 0.28362495 1 26 Zn
0.49472223 0.82833145 0.28349568 1 27 Zn
0.99407064 0.49511771 0.28361070 1 28 Zn
0.49476502 0.49474873 0.28318854 1 29 Zn
0.99419398 0.16156766 0.28351202 1 30 Zn
0.18565197 0.16118802 0.28660501 2 31 O
0.68645374 0.82856082 0.28864010 2 32 O
0.18608467 0.82860332 0.28665004 2 33 O
0.68692366 0.49492849 0.28687888 2 34 O
0.18543935 0.49543944 0.28654738 2 35 O
0.68666620 0.16274049 0.28628780 2 36 O
0.24295153 0.99481064 0.25186639 1 37 Zn
0.43533655 0.99510160 0.25189671 2 38 O
0.74238282 0.66310792 0.25198966 1 39 Zn
0.93448662 0.66184472 0.25200742 2 40 O
0.24286043 0.66190681 0.25189448 1 41 Zn
0.43527578 0.66180593 0.25189429 2 42 O
0.74358790 0.32878401 0.25175119 1 43 Zn
0.93531340 0.32852230 0.25195329 2 44 O
0.24200260 0.32824443 0.25200466 1 45 Zn
0.43455151 0.32846372 0.25184425 2 46 O
0.74245994 0.99366139 0.25194230 1 47 Zn
0.93445136 0.99508908 0.25199494 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
0.65712211 0.32693149 0.44454661 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)
Dipole moment in unit cell = 0.0000 0.0000 0.6846 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6394 -92230.6384 -92230.6474 0.0004 -3.5247
Dipole moment in unit cell = 0.0000 0.0000 0.7305 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6394
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.681620 -4.603605 -1.685426
----------------------------------------
Max 1.383583
Res 0.346098 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.211544 constrained
Stress-tensor-Voigt (kbar): -25.13 -34.21 -17.38 -0.13 -0.41 0.83
(Free)E + p*V (eV/cell) -92182.1219
Target enthalpy (eV/cell) -92230.6484
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 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.181 0.226
2 11.214 0.455 0.219 1.978 1.980 1.973 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.222
3 11.253 0.486 0.215 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.229
4 11.286 0.525 0.211 1.980 1.969 1.971 1.980 1.972 0.007
0.007 0.004 0.003 0.009 0.236 0.203 0.207
5 11.223 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.225
6 11.216 0.456 0.218 1.978 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.224
13 11.215 0.349 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.222
15 11.222 0.384 0.220 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.223
17 11.214 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.200 0.380 0.223 1.983 1.974 1.975 1.980 1.974 0.004
0.006 0.007 0.005 0.006 0.222 0.238 0.222
21 11.214 0.347 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.246 0.244 0.222
23 11.193 0.375 0.224 1.983 1.975 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.222
25 11.183 0.353 0.234 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.195 0.360 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.197 0.362 0.230 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.230
28 11.198 0.364 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
29 11.185 0.356 0.232 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.197 0.362 0.230 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
37 11.196 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.205 0.394 0.207 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.196 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.190 0.374 0.217 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.195 0.384 0.213 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.202 0.392 0.208 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
49 11.169 0.325 0.245 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
50 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 0.228 0.226
51 11.169 0.325 0.245 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
52 11.169 0.325 0.245 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
53 11.169 0.325 0.245 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
54 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 0.228 0.226
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 0.229 0.228 0.229
63 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 0.229 0.230
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 0.228 0.229
67 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 0.228 0.229
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 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 0.248 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 0.191 1.981 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 0.479 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 11.209 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 0.479 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 6.783 1.895 -0.051 1.700 1.846 1.663 -0.084 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.886 -0.047 1.703 1.848 1.649 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.789 1.855 -0.039 1.750 1.810 1.684 -0.096 -0.114 -0.091
0.006 0.004 0.008 0.005 0.006
10 6.772 1.897 -0.052 1.704 1.863 1.625 -0.084 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.894 -0.050 1.699 1.851 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.776 1.889 -0.048 1.706 1.840 1.650 -0.083 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.821 1.872 -0.051 1.731 1.733 1.812 -0.096 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.813 1.870 -0.050 1.726 1.754 1.786 -0.096 -0.104 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.815 1.870 -0.049 1.729 1.748 1.790 -0.094 -0.102 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.803 1.870 -0.048 1.729 1.756 1.768 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.821 1.872 -0.051 1.730 1.734 1.813 -0.095 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.804 1.870 -0.049 1.730 1.755 1.770 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.810 1.862 -0.045 1.768 1.744 1.760 -0.105 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.862 -0.042 1.762 1.732 1.758 -0.103 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.808 1.861 -0.044 1.766 1.746 1.757 -0.104 -0.106 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.772 1.734 1.769 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.810 1.862 -0.045 1.768 1.745 1.759 -0.105 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.817 1.862 -0.045 1.774 1.737 1.771 -0.107 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.829 1.859 -0.045 1.760 1.764 1.774 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.827 1.858 -0.045 1.761 1.761 1.773 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.828 1.859 -0.045 1.760 1.763 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.859 -0.045 1.760 1.765 1.774 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.827 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.831 1.857 -0.045 1.768 1.754 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 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.831 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
64 6.843 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 6.843 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
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 6.843 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
72 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
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 6.777 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 -0.037 1.712 1.875 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 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 6.776 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 1.641 0.010 0.114 0.388 0.160 0.012 0.023 0.024
0.007 0.046 0.052 0.055 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 12. Mean atomic displacement = 0.0108
* Maximum dynamic memory allocated = 889 MB
siesta: ==============================
Begin CG move = 30
==============================
outcoor: Atomic coordinates (fractional):
1.00528767 0.66193862 0.37374034 1 1 Zn
0.50580881 0.66301362 0.37462668 1 2 Zn
1.01852878 0.32819006 0.37350376 1 3 Zn
0.46457239 0.32810799 0.37956960 1 4 Zn
1.00486798 0.99478707 0.37373774 1 5 Zn
0.50630045 0.99364343 0.37458487 1 6 Zn
0.68536120 0.66077326 0.38909443 2 7 O
0.18453329 0.66224697 0.38661605 2 8 O
0.66972198 0.32978974 0.38589758 2 9 O
0.20029323 0.32615329 0.38493769 2 10 O
0.68627725 1.00149742 0.38771535 2 11 O
0.18380527 0.99104802 0.38744141 2 12 O
0.23532102 0.15145182 0.35249411 1 13 Zn
0.43085788 0.15799386 0.34851317 2 14 O
0.73540712 0.82942288 0.35605117 1 15 Zn
0.92807034 0.82825534 0.34897568 2 16 O
0.23573657 0.82755863 0.35292437 1 17 Zn
0.43088886 0.82848008 0.34892528 2 18 O
0.73641148 0.50404786 0.35222697 1 19 Zn
0.93046938 0.49145067 0.34983409 2 20 O
0.23537134 0.50016555 0.35245862 1 21 Zn
0.43124603 0.49851932 0.34862062 2 22 O
0.73643790 0.15963898 0.35116395 1 23 Zn
0.93073248 0.16539513 0.34947831 2 24 O
0.49427279 0.16198163 0.28342250 1 25 Zn
0.99406729 0.82838978 0.28357348 1 26 Zn
0.49453106 0.82837014 0.28356192 1 27 Zn
0.99409466 0.49515316 0.28354076 1 28 Zn
0.49459509 0.49474907 0.28344840 1 29 Zn
0.99418131 0.16158833 0.28340678 1 30 Zn
0.18590698 0.16111693 0.28661533 2 31 O
0.68650248 0.82863986 0.28834042 2 32 O
0.18639864 0.82865528 0.28646655 2 33 O
0.68725116 0.49485978 0.28728324 2 34 O
0.18576216 0.49546651 0.28655495 2 35 O
0.68679634 0.16297317 0.28646793 2 36 O
0.24329591 0.99488935 0.25177442 1 37 Zn
0.43533823 0.99520348 0.25182431 2 38 O
0.74230950 0.66276244 0.25201107 1 39 Zn
0.93426185 0.66165027 0.25192787 2 40 O
0.24312992 0.66184464 0.25182497 1 41 Zn
0.43524182 0.66166662 0.25183272 2 42 O
0.74376167 0.32893893 0.25179132 1 43 Zn
0.93537857 0.32852308 0.25186870 2 44 O
0.24243249 0.32824936 0.25195565 1 45 Zn
0.43445547 0.32860538 0.25182904 2 46 O
0.74241150 0.99396184 0.25195898 1 47 Zn
0.93424212 0.99525515 0.25189663 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
0.65879825 0.32660215 0.44500389 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 1.2596 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000607 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6639 -92230.5140 -92230.5230 0.0350 -3.5609
Dipole moment in unit cell = -0.0000 -0.0000 -5.6810 D
Electric field for dipole correction = 0.000000 0.000000 0.002738 Ry/Bohr/e
siesta: 2 -92232.0687 -92230.4383 -92230.4493 0.1015 -4.0931
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 -92230.6545 -92230.5299 -92230.5385 0.0163 -3.5152
Dipole moment in unit cell = 0.0000 0.0000 0.7350 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 4 -92230.6520 -92230.5271 -92230.5360 0.0154 -3.5242
Dipole moment in unit cell = 0.0000 0.0000 0.6642 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 5 -92230.6521 -92230.5303 -92230.5394 0.0149 -3.5213
Dipole moment in unit cell = 0.0000 0.0000 0.6765 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 6 -92230.6515 -92230.6060 -92230.6150 0.0054 -3.5336
Dipole moment in unit cell = 0.0000 0.0000 0.7146 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 7 -92230.6513 -92230.6111 -92230.6202 0.0048 -3.5348
Dipole moment in unit cell = 0.0000 0.0000 0.7043 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e
siesta: 8 -92230.6508 -92230.6420 -92230.6511 0.0018 -3.5259
Dipole moment in unit cell = 0.0000 0.0000 0.7007 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e
siesta: 9 -92230.6508 -92230.6429 -92230.6520 0.0016 -3.5257
Dipole moment in unit cell = 0.0000 0.0000 0.7136 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 10 -92230.6507 -92230.6488 -92230.6580 0.0005 -3.5268
Dipole moment in unit cell = 0.0000 0.0000 0.7080 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e
siesta: 11 -92230.6506 -92230.6500 -92230.6591 0.0002 -3.5267
Dipole moment in unit cell = 0.0000 0.0000 0.7078 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6502
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.961699 -4.669315 -1.588574
----------------------------------------
Max 1.385708
Res 0.346075 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.254198 constrained
Stress-tensor-Voigt (kbar): -24.82 -33.89 -17.27 -0.10 -0.37 0.98
(Free)E + p*V (eV/cell) -92182.6065
Target enthalpy (eV/cell) -92230.6593
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 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.181 0.226
2 11.217 0.458 0.217 1.979 1.980 1.973 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.179 0.222
3 11.254 0.488 0.214 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.229
4 11.291 0.534 0.206 1.980 1.970 1.972 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.236 0.204 0.206
5 11.224 0.466 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.225
6 11.218 0.458 0.217 1.978 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.223
13 11.214 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.222
15 11.222 0.383 0.221 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.223
17 11.214 0.366 0.229 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.199 0.380 0.223 1.983 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.006 0.222 0.238 0.222
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 0.245 0.244 0.222
23 11.192 0.374 0.224 1.983 1.975 1.974 1.980 1.974 0.004
0.006 0.007 0.005 0.006 0.221 0.238 0.222
25 11.185 0.359 0.231 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.195 0.362 0.228 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
27 11.197 0.363 0.229 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.230
28 11.197 0.363 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
29 11.187 0.362 0.229 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.234 0.224 0.226
30 11.196 0.361 0.230 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
37 11.195 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 0.231 0.225
39 11.204 0.394 0.207 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.195 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.191 0.376 0.216 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.201 0.391 0.209 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
49 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
51 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
53 11.169 0.325 0.245 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
54 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
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 0.229 0.228 0.229
63 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
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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 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 0.248 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 0.191 1.981 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 6.783 1.895 -0.051 1.701 1.846 1.663 -0.084 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.887 -0.047 1.703 1.847 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.855 -0.039 1.748 1.809 1.683 -0.096 -0.113 -0.091
0.006 0.004 0.008 0.005 0.006
10 6.772 1.897 -0.052 1.704 1.865 1.624 -0.084 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.785 1.893 -0.050 1.700 1.853 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.774 1.889 -0.048 1.706 1.839 1.649 -0.083 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.872 -0.051 1.732 1.731 1.811 -0.096 -0.101 -0.115
0.009 0.007 0.006 0.008 0.006
16 6.814 1.871 -0.050 1.726 1.754 1.787 -0.096 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.049 1.731 1.745 1.789 -0.095 -0.102 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.803 1.871 -0.048 1.729 1.755 1.768 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.818 1.872 -0.051 1.730 1.731 1.811 -0.095 -0.101 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.804 1.870 -0.048 1.730 1.754 1.770 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.768 1.743 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.796 1.862 -0.042 1.760 1.733 1.758 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.807 1.861 -0.043 1.766 1.745 1.757 -0.104 -0.106 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.773 1.732 1.769 -0.106 -0.102 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.816 1.862 -0.045 1.773 1.736 1.771 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.829 1.859 -0.045 1.761 1.763 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.827 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.830 1.859 -0.045 1.762 1.763 1.775 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.859 -0.045 1.761 1.764 1.774 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.828 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.831 1.857 -0.045 1.768 1.754 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 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 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
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 6.843 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
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 6.843 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
72 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
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 6.777 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 1.876 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 2.552 1.642 0.010 0.114 0.390 0.162 0.012 0.023 0.024
0.006 0.046 0.052 0.055 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 889 MB
siesta: ==============================
Begin CG move = 31
==============================
outcoor: Atomic coordinates (fractional):
1.00483774 0.66230695 0.37356049 1 1 Zn
0.50599114 0.66397501 0.37516231 1 2 Zn
1.01907981 0.32828344 0.37347641 1 3 Zn
0.46413916 0.32821332 0.38098345 1 4 Zn
1.00442265 0.99455116 0.37355564 1 5 Zn
0.50679725 0.99312150 0.37500498 1 6 Zn
0.68536220 0.66189247 0.38934729 2 7 O
0.18444815 0.66280587 0.38675776 2 8 O
0.67017678 0.32999142 0.38650220 2 9 O
0.20072694 0.32632699 0.38475937 2 10 O
0.68654831 1.00117754 0.38756223 2 11 O
0.18369998 0.99014929 0.38762562 2 12 O
0.23502610 0.15130356 0.35269617 1 13 Zn
0.43024882 0.15834532 0.34908743 2 14 O
0.73505671 0.82962116 0.35616887 1 15 Zn
0.92790718 0.82830337 0.34871843 2 16 O
0.23523351 0.82727019 0.35286005 1 17 Zn
0.43019130 0.82865720 0.34869936 2 18 O
0.73638821 0.50512086 0.35253236 1 19 Zn
0.93067528 0.49132912 0.34947890 2 20 O
0.23516975 0.50139730 0.35264328 1 21 Zn
0.43094692 0.49811489 0.34927681 2 22 O
0.73659411 0.15946763 0.35156670 1 23 Zn
0.93069875 0.16542945 0.34909733 2 24 O
0.49386055 0.16205943 0.28384289 1 25 Zn
0.99359450 0.82837827 0.28349113 1 26 Zn
0.49422518 0.82843204 0.28366791 1 27 Zn
0.99413308 0.49520990 0.28342885 1 28 Zn
0.49432320 0.49474960 0.28386419 1 29 Zn
0.99416104 0.16162139 0.28323839 1 30 Zn
0.18631501 0.16100317 0.28663185 2 31 O
0.68658047 0.82876632 0.28786094 2 32 O
0.18690098 0.82873841 0.28617296 2 33 O
0.68777515 0.49474985 0.28793021 2 34 O
0.18627867 0.49550981 0.28656706 2 35 O
0.68700457 0.16334546 0.28675613 2 36 O
0.24384693 0.99501528 0.25162728 1 37 Zn
0.43534092 0.99536649 0.25170846 2 38 O
0.74219220 0.66220966 0.25204533 1 39 Zn
0.93390223 0.66133915 0.25180057 2 40 O
0.24356108 0.66174518 0.25171374 1 41 Zn
0.43518749 0.66144372 0.25173422 2 42 O
0.74403969 0.32918679 0.25185552 1 43 Zn
0.93548284 0.32852434 0.25173335 2 44 O
0.24312031 0.32825726 0.25187722 1 45 Zn
0.43430181 0.32883204 0.25180472 2 46 O
0.74233399 0.99444256 0.25198568 1 47 Zn
0.93390734 0.99552087 0.25173932 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
0.66148007 0.32607520 0.44573556 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 1.5882 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000765 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6645 -92230.4158 -92230.4249 0.0560 -3.5970
Dipole moment in unit cell = -0.0000 -0.0000 -8.7172 D
Electric field for dipole correction = 0.000000 0.000000 0.004201 Ry/Bohr/e
siesta: 2 -92233.7678 -92230.1422 -92230.1558 0.7191 -4.0275
Dipole moment in unit cell = 0.0000 0.0000 0.8251 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: 3 -92230.6344 -92230.4322 -92230.4655 0.0158 -3.5284
Dipole moment in unit cell = 0.0000 0.0000 0.7121 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e
siesta: 4 -92230.6342 -92230.4360 -92230.4454 0.0154 -3.5227
Dipole moment in unit cell = 0.0000 0.0000 0.7843 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000378 Ry/Bohr/e
siesta: 5 -92230.6337 -92230.4418 -92230.4510 0.0150 -3.5276
Dipole moment in unit cell = 0.0000 0.0000 0.7128 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 6 -92230.6327 -92230.5526 -92230.5619 0.0060 -3.5419
Dipole moment in unit cell = 0.0000 0.0000 0.7201 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000347 Ry/Bohr/e
siesta: 7 -92230.6314 -92230.6031 -92230.6124 0.0026 -3.5322
Dipole moment in unit cell = 0.0000 0.0000 0.7289 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e
siesta: 8 -92230.6314 -92230.6135 -92230.6228 0.0027 -3.5293
Dipole moment in unit cell = 0.0000 0.0000 0.7490 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e
siesta: 9 -92230.6310 -92230.6273 -92230.6366 0.0008 -3.5304
Dipole moment in unit cell = 0.0000 0.0000 0.7515 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e
siesta: 10 -92230.6310 -92230.6275 -92230.6368 0.0008 -3.5306
Dipole moment in unit cell = 0.0000 0.0000 0.7371 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e
siesta: 11 -92230.6310 -92230.6297 -92230.6389 0.0003 -3.5304
Dipole moment in unit cell = 0.0000 0.0000 0.7372 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6298
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.427946 -4.757546 -1.691347
----------------------------------------
Max 1.386997
Res 0.351029 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.319123 constrained
Stress-tensor-Voigt (kbar): -24.28 -33.33 -16.95 -0.05 -0.37 1.23
(Free)E + p*V (eV/cell) -92183.4815
Target enthalpy (eV/cell) -92230.6390
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 0.467 0.213 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
2 11.221 0.464 0.215 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.178 0.222
3 11.257 0.491 0.213 1.978 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.229
4 11.299 0.549 0.198 1.981 1.970 1.972 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.235 0.204 0.205
5 11.227 0.468 0.213 1.979 1.981 1.973 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.221 0.463 0.216 1.978 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.178 0.223
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 0.243 0.223
15 11.223 0.382 0.222 1.983 1.975 1.978 1.983 1.972 0.003
0.006 0.007 0.004 0.005 0.238 0.243 0.223
17 11.214 0.365 0.230 1.983 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.198 0.380 0.223 1.983 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.221
21 11.212 0.346 0.244 1.983 1.973 1.977 1.983 1.972 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.223
23 11.190 0.373 0.224 1.983 1.975 1.974 1.980 1.974 0.004
0.006 0.007 0.005 0.006 0.220 0.238 0.221
25 11.190 0.369 0.225 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.224 0.225
26 11.197 0.365 0.227 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 11.197 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.227 0.230
28 11.196 0.362 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
29 11.192 0.372 0.223 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.007 0.233 0.224 0.225
30 11.195 0.360 0.230 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
37 11.193 0.376 0.216 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.226
39 11.204 0.394 0.207 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.194 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.192 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.194 0.381 0.214 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.200 0.389 0.209 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.226
49 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 0.228 0.226
50 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 0.228 0.226
51 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 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 0.235 0.228 0.226
53 11.168 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 0.228 0.225
54 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 0.228 0.226
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 0.229 0.228 0.229
63 11.155 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 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 0.229
67 11.155 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 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 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 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 11.208 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 6.784 1.895 -0.051 1.702 1.847 1.663 -0.084 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.887 -0.047 1.704 1.845 1.650 -0.082 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.780 1.855 -0.038 1.745 1.806 1.680 -0.095 -0.112 -0.090
0.006 0.004 0.008 0.005 0.006
10 6.773 1.897 -0.053 1.704 1.867 1.623 -0.084 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.789 1.891 -0.050 1.700 1.857 1.664 -0.085 -0.140 -0.080
0.007 0.006 0.006 0.007 0.005
12 6.772 1.890 -0.048 1.705 1.837 1.648 -0.083 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.814 1.872 -0.050 1.733 1.726 1.808 -0.096 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.815 1.871 -0.050 1.727 1.754 1.789 -0.096 -0.104 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.734 1.741 1.788 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.802 1.871 -0.048 1.728 1.753 1.769 -0.095 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.814 1.873 -0.050 1.731 1.727 1.809 -0.096 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
24 6.803 1.871 -0.048 1.730 1.753 1.769 -0.095 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.768 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.795 1.862 -0.042 1.758 1.734 1.757 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.765 1.744 1.756 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.810 1.862 -0.044 1.774 1.728 1.769 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.044 1.772 1.734 1.770 -0.106 -0.102 -0.106
0.007 0.006 0.006 0.008 0.006
38 6.829 1.859 -0.045 1.762 1.761 1.774 -0.104 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.828 1.858 -0.045 1.762 1.762 1.773 -0.104 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.828 1.859 -0.045 1.762 1.761 1.773 -0.104 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.831 1.859 -0.045 1.763 1.764 1.774 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.763 1.762 1.773 -0.104 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.829 1.858 -0.045 1.762 1.763 1.774 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.833 1.857 -0.045 1.768 1.759 1.779 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.831 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 1.857 -0.045 1.768 1.759 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.767 1.756 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 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
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 6.843 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
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 6.843 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
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 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 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
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 6.777 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 1.876 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 2.557 1.643 0.010 0.113 0.392 0.165 0.012 0.023 0.024
0.006 0.046 0.053 0.055 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 890 MB
siesta: ==============================
Begin CG move = 32
==============================
outcoor: Atomic coordinates (fractional):
1.00522644 0.66198875 0.37371587 1 1 Zn
0.50583362 0.66314445 0.37469957 1 2 Zn
1.01860377 0.32820277 0.37350004 1 3 Zn
0.46451343 0.32812232 0.37976200 1 4 Zn
1.00480738 0.99475497 0.37371296 1 5 Zn
0.50636806 0.99357241 0.37464204 1 6 Zn
0.68536133 0.66092556 0.38912884 2 7 O
0.18452170 0.66232302 0.38663534 2 8 O
0.66978387 0.32981718 0.38597986 2 9 O
0.20035225 0.32617693 0.38491343 2 10 O
0.68631414 1.00145388 0.38769451 2 11 O
0.18379094 0.99092572 0.38746648 2 12 O
0.23528089 0.15143165 0.35252161 1 13 Zn
0.43077500 0.15804169 0.34859132 2 14 O
0.73535944 0.82944986 0.35606718 1 15 Zn
0.92804814 0.82826187 0.34894068 2 16 O
0.23566811 0.82751937 0.35291561 1 17 Zn
0.43079393 0.82850418 0.34889454 2 18 O
0.73640831 0.50419388 0.35226853 1 19 Zn
0.93049740 0.49143413 0.34978575 2 20 O
0.23534391 0.50033317 0.35248375 1 21 Zn
0.43120532 0.49846429 0.34870991 2 22 O
0.73645916 0.15961566 0.35121876 1 23 Zn
0.93072789 0.16539980 0.34942646 2 24 O
0.49421669 0.16199222 0.28347971 1 25 Zn
0.99400295 0.82838821 0.28356228 1 26 Zn
0.49448943 0.82837856 0.28357634 1 27 Zn
0.99409989 0.49516089 0.28352553 1 28 Zn
0.49455809 0.49474914 0.28350499 1 29 Zn
0.99417855 0.16159283 0.28338387 1 30 Zn
0.18596251 0.16110145 0.28661758 2 31 O
0.68651309 0.82865707 0.28827517 2 32 O
0.18646700 0.82866659 0.28642659 2 33 O
0.68732247 0.49484482 0.28737128 2 34 O
0.18583245 0.49547240 0.28655660 2 35 O
0.68682468 0.16302384 0.28650715 2 36 O
0.24337090 0.99490648 0.25175440 1 37 Zn
0.43533859 0.99522567 0.25180854 2 38 O
0.74229354 0.66268721 0.25201573 1 39 Zn
0.93421291 0.66160793 0.25191054 2 40 O
0.24318859 0.66183111 0.25180983 1 41 Zn
0.43523443 0.66163628 0.25181932 2 42 O
0.74379950 0.32897266 0.25180006 1 43 Zn
0.93539276 0.32852325 0.25185028 2 44 O
0.24252609 0.32825044 0.25194498 1 45 Zn
0.43443456 0.32863623 0.25182573 2 46 O
0.74240095 0.99402725 0.25196262 1 47 Zn
0.93419656 0.99529131 0.25187522 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
0.65916321 0.32653044 0.44510346 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 0.0204 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000010 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6806 -92230.8254 -92230.8347 0.0399 -3.5216
Dipole moment in unit cell = 0.0000 0.0000 9.4250 D
Electric field for dipole correction = -0.000000 -0.000000 -0.004543 Ry/Bohr/e
siesta: 2 -92236.1829 -92230.2359 -92230.2447 1.3530 -3.4838
Dipole moment in unit cell = 0.0000 0.0000 0.3090 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000149 Ry/Bohr/e
siesta: 3 -92230.6639 -92230.8150 -92230.9395 0.0288 -3.5230
Dipole moment in unit cell = 0.0000 0.0000 0.7152 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e
siesta: 4 -92230.6537 -92230.7975 -92230.8063 0.0272 -3.5354
Dipole moment in unit cell = 0.0000 0.0000 0.7341 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 5 -92230.6534 -92230.7942 -92230.8033 0.0267 -3.5356
Dipole moment in unit cell = 0.0000 0.0000 0.7221 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e
siesta: 6 -92230.6529 -92230.7012 -92230.7103 0.0103 -3.5140
Dipole moment in unit cell = 0.0000 0.0000 0.6384 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 7 -92230.6529 -92230.6975 -92230.7068 0.0093 -3.5117
Dipole moment in unit cell = 0.0000 0.0000 0.7701 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e
siesta: 8 -92230.6514 -92230.6560 -92230.6652 0.0028 -3.5306
Dipole moment in unit cell = 0.0000 0.0000 0.7189 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000346 Ry/Bohr/e
siesta: 9 -92230.6514 -92230.6557 -92230.6648 0.0022 -3.5281
Dipole moment in unit cell = 0.0000 0.0000 0.6958 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e
siesta: 10 -92230.6511 -92230.6503 -92230.6594 0.0007 -3.5275
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: 11 -92230.6511 -92230.6499 -92230.6590 0.0007 -3.5279
Dipole moment in unit cell = 0.0000 0.0000 0.7122 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e
siesta: 12 -92230.6512 -92230.6499 -92230.6591 0.0003 -3.5276
Dipole moment in unit cell = 0.0000 0.0000 0.7105 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6501
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.054823 -4.677018 -1.584801
----------------------------------------
Max 1.385672
Res 0.346243 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.196357 constrained
Stress-tensor-Voigt (kbar): -24.73 -33.83 -17.23 -0.09 -0.38 1.01
(Free)E + p*V (eV/cell) -92182.7209
Target enthalpy (eV/cell) -92230.6592
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 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.181 0.226
2 11.218 0.459 0.217 1.979 1.980 1.973 1.977 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.178 0.222
3 11.255 0.489 0.214 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.229
4 11.292 0.536 0.205 1.980 1.970 1.972 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.236 0.204 0.206
5 11.225 0.466 0.213 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.225
6 11.218 0.459 0.217 1.978 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.223
13 11.214 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.222
15 11.222 0.383 0.221 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.223
17 11.214 0.366 0.229 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.199 0.380 0.223 1.983 1.974 1.974 1.980 1.974 0.003
0.006 0.007 0.005 0.006 0.222 0.238 0.222
21 11.213 0.346 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.222
23 11.192 0.374 0.224 1.983 1.975 1.974 1.980 1.974 0.004
0.006 0.007 0.005 0.006 0.220 0.238 0.222
25 11.186 0.360 0.230 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
26 11.196 0.362 0.228 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.197 0.363 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.230
28 11.197 0.363 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
29 11.188 0.363 0.228 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.234 0.224 0.226
30 11.196 0.361 0.230 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
37 11.195 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 0.231 0.225
39 11.204 0.394 0.207 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.195 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.191 0.376 0.216 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.201 0.390 0.209 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.226
49 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
51 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
53 11.169 0.325 0.245 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
54 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
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 0.229 0.228 0.229
63 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
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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 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 0.248 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 6.783 1.895 -0.051 1.701 1.846 1.663 -0.084 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.887 -0.047 1.704 1.847 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.855 -0.039 1.748 1.809 1.682 -0.096 -0.113 -0.091
0.006 0.004 0.008 0.005 0.006
10 6.772 1.897 -0.053 1.704 1.865 1.624 -0.084 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.785 1.892 -0.050 1.700 1.854 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.774 1.889 -0.048 1.706 1.839 1.649 -0.083 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.872 -0.051 1.732 1.730 1.810 -0.096 -0.101 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.814 1.871 -0.050 1.726 1.754 1.787 -0.096 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.049 1.731 1.745 1.789 -0.095 -0.102 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.803 1.871 -0.048 1.729 1.755 1.768 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.818 1.872 -0.051 1.730 1.731 1.811 -0.095 -0.101 -0.115
0.009 0.007 0.006 0.008 0.006
24 6.804 1.870 -0.048 1.730 1.754 1.770 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.768 1.743 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.796 1.862 -0.042 1.760 1.733 1.758 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.807 1.861 -0.043 1.766 1.745 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.811 1.862 -0.044 1.773 1.731 1.769 -0.106 -0.102 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.816 1.862 -0.045 1.773 1.736 1.770 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.829 1.859 -0.045 1.761 1.763 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.828 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.830 1.859 -0.045 1.762 1.763 1.775 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.859 -0.045 1.761 1.764 1.774 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.828 1.858 -0.045 1.762 1.762 1.773 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.833 1.857 -0.045 1.768 1.759 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.831 1.857 -0.045 1.768 1.754 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 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 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
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 6.843 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
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 6.843 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
72 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
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 6.777 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 1.876 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 2.553 1.642 0.010 0.114 0.390 0.162 0.012 0.023 0.024
0.006 0.046 0.053 0.055 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 13. Mean atomic displacement = 0.0131
* Maximum dynamic memory allocated = 892 MB
siesta: ==============================
Begin CG move = 33
==============================
outcoor: Atomic coordinates (fractional):
1.00540426 0.66191418 0.37366135 1 1 Zn
0.50556265 0.66323103 0.37523783 1 2 Zn
1.01876052 0.32824049 0.37347469 1 3 Zn
0.46409365 0.32811955 0.38111038 1 4 Zn
1.00514572 0.99482801 0.37367160 1 5 Zn
0.50610900 0.99371837 0.37500399 1 6 Zn
0.68520321 0.66124363 0.38939413 2 7 O
0.18412241 0.66258463 0.38676674 2 8 O
0.67029591 0.33002685 0.38650527 2 9 O
0.20092564 0.32670062 0.38476064 2 10 O
0.68635277 1.00115089 0.38778135 2 11 O
0.18337926 0.99085831 0.38739942 2 12 O
0.23572760 0.15176865 0.35254583 1 13 Zn
0.43082685 0.15835808 0.34888241 2 14 O
0.73536802 0.82933306 0.35578691 1 15 Zn
0.92803370 0.82817767 0.34876543 2 16 O
0.23552481 0.82757683 0.35281873 1 17 Zn
0.43060202 0.82861388 0.34890471 2 18 O
0.73635363 0.50463887 0.35229541 1 19 Zn
0.93046749 0.49136469 0.34966523 2 20 O
0.23587503 0.50124101 0.35246578 1 21 Zn
0.43140561 0.49811146 0.34900551 2 22 O
0.73638828 0.16012011 0.35163531 1 23 Zn
0.93076712 0.16549666 0.34937592 2 24 O
0.49401042 0.16218356 0.28370095 1 25 Zn
0.99412011 0.82829085 0.28343397 1 26 Zn
0.49436898 0.82828373 0.28355493 1 27 Zn
0.99434494 0.49499651 0.28345998 1 28 Zn
0.49429406 0.49457446 0.28375636 1 29 Zn
0.99445987 0.16164165 0.28330649 1 30 Zn
0.18616551 0.16105358 0.28655180 2 31 O
0.68678783 0.82860332 0.28809323 2 32 O
0.18642821 0.82858989 0.28640949 2 33 O
0.68740285 0.49491745 0.28768140 2 34 O
0.18611916 0.49543085 0.28649350 2 35 O
0.68676571 0.16306227 0.28675015 2 36 O
0.24350975 0.99495287 0.25169315 1 37 Zn
0.43564448 0.99525150 0.25179368 2 38 O
0.74195704 0.66237018 0.25203181 1 39 Zn
0.93416331 0.66149132 0.25187178 2 40 O
0.24331783 0.66167620 0.25174598 1 41 Zn
0.43555709 0.66149600 0.25183289 2 42 O
0.74356587 0.32904010 0.25170395 1 43 Zn
0.93541661 0.32856116 0.25178940 2 44 O
0.24274483 0.32828417 0.25189777 1 45 Zn
0.43491746 0.32868905 0.25187745 2 46 O
0.74206405 0.99432557 0.25198726 1 47 Zn
0.93419225 0.99525206 0.25182011 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
0.66123749 0.32598177 0.44578358 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 1.1930 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000575 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6743 -92230.4527 -92230.4619 0.0520 -3.5808
Dipole moment in unit cell = -0.0000 -0.0000 -6.2367 D
Electric field for dipole correction = 0.000000 0.000000 0.003006 Ry/Bohr/e
siesta: 2 -92232.3428 -92230.3933 -92230.4058 0.1183 -4.1701
Dipole moment in unit cell = 0.0000 0.0000 0.3763 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000181 Ry/Bohr/e
siesta: 3 -92230.6645 -92230.4765 -92230.4851 0.0206 -3.5223
Dipole moment in unit cell = 0.0000 0.0000 0.7311 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e
siesta: 4 -92230.6604 -92230.4693 -92230.4783 0.0189 -3.5395
Dipole moment in unit cell = 0.0000 0.0000 0.6173 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000298 Ry/Bohr/e
siesta: 5 -92230.6602 -92230.4758 -92230.4856 0.0181 -3.5329
Dipole moment in unit cell = 0.0000 0.0000 0.6721 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: 6 -92230.6602 -92230.5834 -92230.5928 0.0073 -3.5427
Dipole moment in unit cell = 0.0000 0.0000 0.7248 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000349 Ry/Bohr/e
siesta: 7 -92230.6601 -92230.5962 -92230.6054 0.0061 -3.5456
Dipole moment in unit cell = 0.0000 0.0000 0.6926 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e
siesta: 8 -92230.6590 -92230.6434 -92230.6527 0.0019 -3.5355
Dipole moment in unit cell = 0.0000 0.0000 0.6592 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 9 -92230.6591 -92230.6466 -92230.6561 0.0015 -3.5335
Dipole moment in unit cell = 0.0000 0.0000 0.6770 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 10 -92230.6590 -92230.6564 -92230.6658 0.0008 -3.5354
Dipole moment in unit cell = 0.0000 0.0000 0.6769 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 11 -92230.6590 -92230.6568 -92230.6662 0.0007 -3.5354
Dipole moment in unit cell = 0.0000 0.0000 0.6672 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 12 -92230.6590 -92230.6585 -92230.6679 0.0003 -3.5357
Dipole moment in unit cell = 0.0000 0.0000 0.6685 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6586
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.974256 -4.708393 -1.403271
----------------------------------------
Max 1.386777
Res 0.346001 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.219357 constrained
Stress-tensor-Voigt (kbar): -24.43 -33.18 -16.90 -0.06 -0.42 1.01
(Free)E + p*V (eV/cell) -92183.5387
Target enthalpy (eV/cell) -92230.6680
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 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.181 0.226
2 11.220 0.462 0.215 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.178 0.222
3 11.255 0.490 0.213 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.229
4 11.302 0.552 0.197 1.981 1.970 1.973 1.980 1.974 0.007
0.007 0.005 0.003 0.009 0.234 0.205 0.205
5 11.224 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.181 0.225
6 11.219 0.461 0.215 1.979 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.223
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 0.243 0.223
15 11.223 0.385 0.220 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.223
17 11.214 0.365 0.229 1.983 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.199 0.381 0.223 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.221
21 11.212 0.347 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.223
23 11.192 0.375 0.223 1.983 1.975 1.974 1.980 1.974 0.004
0.006 0.007 0.005 0.006 0.221 0.238 0.221
25 11.186 0.363 0.228 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.224 0.226
26 11.195 0.361 0.228 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.197 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.227 0.230
28 11.196 0.362 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
29 11.188 0.366 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.224 0.225
30 11.196 0.361 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
37 11.195 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 0.231 0.225
39 11.203 0.393 0.207 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.195 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.192 0.379 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.200 0.391 0.208 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.226
49 11.168 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 0.228 0.226
50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
51 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
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 0.235 0.228 0.226
53 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.168 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 0.228 0.226
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 0.229 0.228 0.229
63 11.155 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 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 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 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 0.478 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 0.479 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 11.208 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.782 1.896 -0.051 1.702 1.844 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.887 -0.047 1.705 1.845 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.780 1.854 -0.038 1.746 1.805 1.681 -0.095 -0.112 -0.091
0.006 0.004 0.008 0.005 0.006
10 6.772 1.897 -0.052 1.704 1.865 1.623 -0.084 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.784 1.892 -0.050 1.700 1.854 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.775 1.889 -0.048 1.707 1.839 1.649 -0.083 -0.135 -0.075
0.007 0.006 0.007 0.007 0.005
14 6.816 1.873 -0.051 1.735 1.727 1.809 -0.097 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.813 1.870 -0.049 1.727 1.754 1.787 -0.096 -0.103 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.732 1.742 1.788 -0.095 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.802 1.870 -0.048 1.729 1.754 1.768 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.816 1.873 -0.051 1.733 1.727 1.809 -0.096 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
24 6.803 1.870 -0.048 1.730 1.754 1.769 -0.095 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.797 1.862 -0.042 1.760 1.733 1.759 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.807 1.861 -0.043 1.766 1.745 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.811 1.862 -0.044 1.774 1.729 1.770 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.809 1.862 -0.044 1.767 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.044 1.772 1.735 1.770 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.828 1.859 -0.045 1.761 1.762 1.774 -0.104 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.827 1.858 -0.044 1.761 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.828 1.859 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.830 1.859 -0.045 1.762 1.763 1.774 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.859 -0.045 1.761 1.763 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.828 1.858 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.833 1.857 -0.045 1.768 1.759 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 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 6.833 1.857 -0.045 1.769 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 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
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 6.843 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
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 6.843 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
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 -0.101 -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 6.777 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 1.876 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 2.557 1.643 0.010 0.113 0.391 0.166 0.012 0.024 0.024
0.006 0.046 0.053 0.055 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 893 MB
siesta: ==============================
Begin CG move = 34
==============================
outcoor: Atomic coordinates (fractional):
1.00537827 0.66192507 0.37366932 1 1 Zn
0.50560225 0.66321837 0.37515917 1 2 Zn
1.01873761 0.32823498 0.37347840 1 3 Zn
0.46415500 0.32811996 0.38091332 1 4 Zn
1.00509627 0.99481734 0.37367765 1 5 Zn
0.50614686 0.99369704 0.37495109 1 6 Zn
0.68522632 0.66119715 0.38935536 2 7 O
0.18418077 0.66254640 0.38674753 2 8 O
0.67022107 0.32999621 0.38642848 2 9 O
0.20084184 0.32662409 0.38478297 2 10 O
0.68634712 1.00119517 0.38776866 2 11 O
0.18343943 0.99086816 0.38740922 2 12 O
0.23566232 0.15171940 0.35254229 1 13 Zn
0.43081927 0.15831184 0.34883987 2 14 O
0.73536676 0.82935013 0.35582787 1 15 Zn
0.92803581 0.82818997 0.34879104 2 16 O
0.23554576 0.82756843 0.35283289 1 17 Zn
0.43063006 0.82859785 0.34890322 2 18 O
0.73636162 0.50457384 0.35229148 1 19 Zn
0.93047186 0.49137484 0.34968284 2 20 O
0.23579741 0.50110834 0.35246840 1 21 Zn
0.43137634 0.49816303 0.34896231 2 22 O
0.73639864 0.16004639 0.35157443 1 23 Zn
0.93076138 0.16548251 0.34938330 2 24 O
0.49404057 0.16215560 0.28366862 1 25 Zn
0.99410299 0.82830508 0.28345272 1 26 Zn
0.49438659 0.82829759 0.28355806 1 27 Zn
0.99430913 0.49502054 0.28346956 1 28 Zn
0.49433265 0.49459999 0.28371962 1 29 Zn
0.99441876 0.16163452 0.28331780 1 30 Zn
0.18613584 0.16106058 0.28656142 2 31 O
0.68674768 0.82861118 0.28811982 2 32 O
0.18643388 0.82860110 0.28641199 2 33 O
0.68739110 0.49490684 0.28763607 2 34 O
0.18607725 0.49543692 0.28650272 2 35 O
0.68677433 0.16305666 0.28671463 2 36 O
0.24348946 0.99494609 0.25170210 1 37 Zn
0.43559978 0.99524772 0.25179585 2 38 O
0.74200622 0.66241651 0.25202946 1 39 Zn
0.93417056 0.66150836 0.25187744 2 40 O
0.24329894 0.66169884 0.25175531 1 41 Zn
0.43550993 0.66151650 0.25183091 2 42 O
0.74360002 0.32903024 0.25171800 1 43 Zn
0.93541312 0.32855562 0.25179830 2 44 O
0.24271286 0.32827924 0.25190467 1 45 Zn
0.43484689 0.32868133 0.25186989 2 46 O
0.74211328 0.99428197 0.25198366 1 47 Zn
0.93419288 0.99525780 0.25182816 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
0.66093433 0.32606195 0.44568418 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 0.6004 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6601 -92230.6885 -92230.6979 0.0131 -3.5309
Dipole moment in unit cell = 0.0000 0.0000 1.6827 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000811 Ry/Bohr/e
siesta: 2 -92230.7003 -92230.6522 -92230.6614 0.0650 -3.6332
Dipole moment in unit cell = 0.0000 0.0000 0.6967 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e
siesta: 3 -92230.6595 -92230.6854 -92230.7009 0.0118 -3.5359
Dipole moment in unit cell = 0.0000 0.0000 0.6915 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000333 Ry/Bohr/e
siesta: 4 -92230.6595 -92230.6854 -92230.6948 0.0118 -3.5356
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: 5 -92230.6595 -92230.6638 -92230.6731 0.0020 -3.5319
Dipole moment in unit cell = 0.0000 0.0000 0.6536 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e
siesta: 6 -92230.6595 -92230.6637 -92230.6732 0.0020 -3.5317
Dipole moment in unit cell = 0.0000 0.0000 0.6772 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 7 -92230.6594 -92230.6597 -92230.6691 0.0003 -3.5348
Dipole moment in unit cell = 0.0000 0.0000 0.6730 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6597
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.984080 -4.691624 -1.474896
----------------------------------------
Max 1.386603
Res 0.345834 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.199356 constrained
Stress-tensor-Voigt (kbar): -24.48 -33.26 -16.95 -0.07 -0.41 1.01
(Free)E + p*V (eV/cell) -92183.4290
Target enthalpy (eV/cell) -92230.6691
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 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.181 0.226
2 11.219 0.462 0.215 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.237 0.178 0.222
3 11.255 0.490 0.213 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.229
4 11.300 0.550 0.198 1.981 1.970 1.973 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.235 0.205 0.206
5 11.224 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.181 0.225
6 11.219 0.461 0.216 1.979 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.223
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 0.243 0.223
15 11.223 0.385 0.220 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.223
17 11.214 0.365 0.229 1.983 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.199 0.380 0.223 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.221
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 0.245 0.243 0.223
23 11.192 0.375 0.223 1.983 1.975 1.974 1.980 1.974 0.004
0.006 0.007 0.005 0.006 0.221 0.238 0.221
25 11.186 0.362 0.228 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
26 11.195 0.361 0.228 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.197 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.227 0.230
28 11.197 0.362 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
29 11.188 0.365 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.224 0.225
30 11.196 0.361 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.230
37 11.195 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 0.231 0.225
39 11.204 0.394 0.207 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.195 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.192 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.200 0.391 0.208 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.226
49 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
51 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.168 0.322 0.246 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
53 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.168 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 0.228 0.226
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 0.229 0.228 0.229
63 11.155 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 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 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 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 0.478 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 0.479 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 11.208 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.782 1.896 -0.051 1.702 1.844 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.887 -0.047 1.705 1.845 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.781 1.854 -0.038 1.746 1.806 1.681 -0.095 -0.112 -0.091
0.006 0.004 0.008 0.005 0.006
10 6.772 1.897 -0.052 1.704 1.865 1.623 -0.084 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.785 1.892 -0.050 1.700 1.854 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.775 1.889 -0.048 1.707 1.839 1.649 -0.083 -0.135 -0.075
0.007 0.006 0.007 0.007 0.005
14 6.816 1.872 -0.051 1.734 1.727 1.809 -0.097 -0.100 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.813 1.870 -0.050 1.727 1.754 1.787 -0.096 -0.103 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.732 1.743 1.788 -0.095 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.802 1.871 -0.048 1.729 1.754 1.768 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.816 1.872 -0.051 1.732 1.728 1.810 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.803 1.870 -0.048 1.730 1.754 1.769 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.797 1.862 -0.042 1.760 1.733 1.759 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.807 1.861 -0.043 1.766 1.745 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.811 1.862 -0.044 1.774 1.729 1.770 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.044 1.772 1.735 1.770 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.828 1.859 -0.045 1.761 1.762 1.774 -0.104 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.827 1.858 -0.044 1.761 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.828 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.830 1.859 -0.045 1.762 1.763 1.774 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.859 -0.045 1.761 1.763 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.828 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.833 1.857 -0.045 1.768 1.759 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.833 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 6.833 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 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
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 6.843 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
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 6.843 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
72 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
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 -0.101 -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 6.777 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 1.876 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 2.556 1.642 0.010 0.113 0.391 0.165 0.012 0.024 0.024
0.006 0.046 0.053 0.055 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 14. Mean atomic displacement = 0.0112
* Maximum dynamic memory allocated = 894 MB
siesta: ==============================
Begin CG move = 35
==============================
outcoor: Atomic coordinates (fractional):
1.00527281 0.66162657 0.37366553 1 1 Zn
0.50500130 0.66275996 0.37595736 1 2 Zn
1.01893600 0.32825227 0.37345933 1 3 Zn
0.46399519 0.32803493 0.38121515 1 4 Zn
1.00490439 0.99491225 0.37364141 1 5 Zn
0.50555525 0.99409608 0.37545148 1 6 Zn
0.68515220 0.66098746 0.38955003 2 7 O
0.18407306 0.66270001 0.38686490 2 8 O
0.67079966 0.33044428 0.38702350 2 9 O
0.20127065 0.32730384 0.38468707 2 10 O
0.68614490 1.00075404 0.38796518 2 11 O
0.18356047 0.99161728 0.38718726 2 12 O
0.23609345 0.15200497 0.35241706 1 13 Zn
0.43163113 0.15910029 0.34897466 2 14 O
0.73536222 0.82909186 0.35560310 1 15 Zn
0.92829266 0.82811323 0.34874676 2 16 O
0.23580967 0.82778584 0.35280252 1 17 Zn
0.43105252 0.82848517 0.34914740 2 18 O
0.73616394 0.50429977 0.35232602 1 19 Zn
0.93040028 0.49137152 0.34977001 2 20 O
0.23629111 0.50201307 0.35230322 1 21 Zn
0.43225866 0.49764034 0.34907715 2 22 O
0.73616246 0.16083897 0.35201075 1 23 Zn
0.93093924 0.16561237 0.34958824 2 24 O
0.49437629 0.16216983 0.28375871 1 25 Zn
0.99436401 0.82823488 0.28333778 1 26 Zn
0.49466419 0.82823238 0.28354514 1 27 Zn
0.99432556 0.49491202 0.28345980 1 28 Zn
0.49443444 0.49447758 0.28383961 1 29 Zn
0.99444683 0.16155440 0.28337284 1 30 Zn
0.18626377 0.16110323 0.28647042 2 31 O
0.68683020 0.82841805 0.28816085 2 32 O
0.18619224 0.82840565 0.28651992 2 33 O
0.68695412 0.49491611 0.28750175 2 34 O
0.18618700 0.49539262 0.28642488 2 35 O
0.68657887 0.16303374 0.28687335 2 36 O
0.24342354 0.99485958 0.25181077 1 37 Zn
0.43596922 0.99532964 0.25189284 2 38 O
0.74162772 0.66232504 0.25202325 1 39 Zn
0.93425196 0.66141705 0.25189606 2 40 O
0.24330340 0.66171112 0.25181651 1 41 Zn
0.43592516 0.66130080 0.25192946 2 42 O
0.74330097 0.32885468 0.25177852 1 43 Zn
0.93521000 0.32853658 0.25179874 2 44 O
0.24278543 0.32822779 0.25192981 1 45 Zn
0.43551067 0.32858832 0.25192293 2 46 O
0.74175193 0.99444009 0.25201916 1 47 Zn
0.93431672 0.99513495 0.25186160 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
0.66253456 0.32557868 0.44613770 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 0.9482 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000457 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6792 -92230.5547 -92230.5641 0.0291 -3.5487
Dipole moment in unit cell = -0.0000 -0.0000 -2.3795 D
Electric field for dipole correction = 0.000000 0.000000 0.001147 Ry/Bohr/e
siesta: 2 -92231.0957 -92230.6280 -92230.6377 0.0879 -3.6790
Dipole moment in unit cell = 0.0000 0.0000 0.6661 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: 3 -92230.6765 -92230.5663 -92230.5750 0.0267 -3.5318
Dipole moment in unit cell = 0.0000 0.0000 0.6741 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e
siesta: 4 -92230.6764 -92230.5669 -92230.5761 0.0265 -3.5323
Dipole moment in unit cell = 0.0000 0.0000 0.6240 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e
siesta: 5 -92230.6758 -92230.6384 -92230.6476 0.0088 -3.5363
Dipole moment in unit cell = 0.0000 0.0000 0.6894 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e
siesta: 6 -92230.6754 -92230.6403 -92230.6496 0.0083 -3.5399
Dipole moment in unit cell = 0.0000 0.0000 0.6481 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e
siesta: 7 -92230.6752 -92230.6643 -92230.6737 0.0024 -3.5341
Dipole moment in unit cell = 0.0000 0.0000 0.6872 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 8 -92230.6750 -92230.6670 -92230.6762 0.0017 -3.5361
Dipole moment in unit cell = 0.0000 0.0000 0.6809 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 9 -92230.6748 -92230.6738 -92230.6830 0.0003 -3.5359
Dipole moment in unit cell = 0.0000 0.0000 0.6786 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6739
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.896643 -4.614964 -1.258748
----------------------------------------
Max 1.386802
Res 0.346260 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.247069 constrained
Stress-tensor-Voigt (kbar): -24.11 -33.20 -16.72 -0.08 -0.46 1.03
(Free)E + p*V (eV/cell) -92183.8591
Target enthalpy (eV/cell) -92230.6831
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 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.181 0.226
2 11.221 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.222
3 11.255 0.490 0.213 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.229
4 11.298 0.549 0.197 1.981 1.969 1.973 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.235 0.204 0.206
5 11.222 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.225
6 11.221 0.464 0.214 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.224
13 11.215 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.222
15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.222
17 11.215 0.367 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 0.221
19 11.201 0.384 0.221 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.221
21 11.214 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.223
23 11.195 0.380 0.220 1.983 1.975 1.974 1.980 1.974 0.004
0.006 0.007 0.005 0.006 0.221 0.237 0.221
25 11.185 0.360 0.229 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
26 11.193 0.359 0.229 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.197 0.367 0.226 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.227 0.230
28 11.197 0.363 0.228 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
29 11.185 0.362 0.228 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.224 0.225
30 11.197 0.363 0.228 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
37 11.196 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.203 0.393 0.207 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.196 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.192 0.379 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.201 0.392 0.207 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.225
49 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
51 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.168 0.323 0.246 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
53 11.169 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 0.228 0.225
54 11.168 0.324 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
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 0.229 0.228 0.229
63 11.155 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 0.228 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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 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 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 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 0.478 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 0.479 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 11.208 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.896 -0.051 1.703 1.843 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.047 1.706 1.843 1.649 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.783 1.854 -0.038 1.746 1.807 1.682 -0.095 -0.113 -0.090
0.006 0.003 0.008 0.005 0.006
10 6.771 1.897 -0.052 1.705 1.865 1.622 -0.084 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.783 1.892 -0.050 1.699 1.854 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.776 1.889 -0.047 1.706 1.841 1.650 -0.083 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.817 1.873 -0.051 1.735 1.726 1.811 -0.096 -0.100 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.813 1.870 -0.049 1.726 1.754 1.787 -0.096 -0.103 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.871 -0.049 1.732 1.740 1.789 -0.095 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.802 1.870 -0.048 1.729 1.755 1.768 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.816 1.873 -0.051 1.734 1.725 1.811 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.803 1.870 -0.048 1.729 1.754 1.769 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.767 1.745 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.798 1.862 -0.042 1.760 1.733 1.760 -0.102 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.808 1.861 -0.044 1.766 1.745 1.757 -0.104 -0.106 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.774 1.730 1.771 -0.106 -0.102 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.810 1.862 -0.044 1.767 1.745 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.044 1.772 1.734 1.770 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.828 1.859 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.827 1.858 -0.044 1.761 1.761 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.827 1.859 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.830 1.858 -0.045 1.762 1.763 1.774 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.827 1.858 -0.044 1.761 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 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
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 6.843 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
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 6.843 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
72 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
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 -0.101 -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 6.777 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 1.876 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 2.553 1.643 0.010 0.114 0.391 0.163 0.012 0.023 0.023
0.006 0.046 0.053 0.055 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 895 MB
siesta: ==============================
Begin CG move = 36
==============================
outcoor: Atomic coordinates (fractional):
1.00510406 0.66114896 0.37365946 1 1 Zn
0.50403978 0.66202649 0.37723447 1 2 Zn
1.01925341 0.32827993 0.37342882 1 3 Zn
0.46373950 0.32789890 0.38169808 1 4 Zn
1.00459739 0.99506411 0.37358344 1 5 Zn
0.50460867 0.99473454 0.37625210 1 6 Zn
0.68503361 0.66065196 0.38986150 2 7 O
0.18390072 0.66294580 0.38705269 2 8 O
0.67172539 0.33116120 0.38797553 2 9 O
0.20195673 0.32839145 0.38453363 2 10 O
0.68582134 1.00004824 0.38827960 2 11 O
0.18375414 0.99281588 0.38683213 2 12 O
0.23678326 0.15246188 0.35221669 1 13 Zn
0.43293010 0.16036180 0.34919033 2 14 O
0.73535496 0.82867863 0.35524346 1 15 Zn
0.92870362 0.82799045 0.34867591 2 16 O
0.23623194 0.82813369 0.35275392 1 17 Zn
0.43172844 0.82830488 0.34953808 2 18 O
0.73584766 0.50386126 0.35238129 1 19 Zn
0.93028577 0.49136620 0.34990948 2 20 O
0.23708103 0.50346063 0.35203893 1 21 Zn
0.43367038 0.49680403 0.34926089 2 22 O
0.73578456 0.16210709 0.35270885 1 23 Zn
0.93122380 0.16582014 0.34991614 2 24 O
0.49491344 0.16219262 0.28390287 1 25 Zn
0.99478165 0.82812257 0.28315388 1 26 Zn
0.49510836 0.82812803 0.28352447 1 27 Zn
0.99435185 0.49473839 0.28344420 1 28 Zn
0.49459731 0.49428172 0.28403159 1 29 Zn
0.99449175 0.16142621 0.28346091 1 30 Zn
0.18646846 0.16117148 0.28632483 2 31 O
0.68696223 0.82810904 0.28822648 2 32 O
0.18580562 0.82809293 0.28669262 2 33 O
0.68625495 0.49493095 0.28728684 2 34 O
0.18636261 0.49532174 0.28630034 2 35 O
0.68626614 0.16299707 0.28712730 2 36 O
0.24331806 0.99472116 0.25198465 1 37 Zn
0.43656032 0.99546072 0.25204801 2 38 O
0.74102212 0.66217869 0.25201333 1 39 Zn
0.93438220 0.66127094 0.25192585 2 40 O
0.24331053 0.66173077 0.25191443 1 41 Zn
0.43658952 0.66095567 0.25208715 2 42 O
0.74282250 0.32857377 0.25187535 1 43 Zn
0.93488502 0.32850612 0.25179946 2 44 O
0.24290155 0.32814546 0.25197003 1 45 Zn
0.43657273 0.32843952 0.25200779 2 46 O
0.74117377 0.99469308 0.25207596 1 47 Zn
0.93451485 0.99493840 0.25191511 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
0.66509492 0.32480543 0.44686334 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 1.1591 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000559 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6719 -92230.4655 -92230.4748 0.0312 -3.5645
Dipole moment in unit cell = -0.0000 -0.0000 -4.5222 D
Electric field for dipole correction = 0.000000 0.000000 0.002180 Ry/Bohr/e
siesta: 2 -92231.7000 -92230.5168 -92230.5268 0.1002 -3.9451
Dipole moment in unit cell = 0.0000 0.0000 0.5592 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e
siesta: 3 -92230.6631 -92230.4882 -92230.4968 0.0279 -3.5281
Dipole moment in unit cell = 0.0000 0.0000 0.6441 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e
siesta: 4 -92230.6623 -92230.4867 -92230.4956 0.0282 -3.5318
Dipole moment in unit cell = 0.0000 0.0000 0.3391 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000163 Ry/Bohr/e
siesta: 5 -92230.6660 -92230.5279 -92230.5369 0.0244 -3.5238
Dipole moment in unit cell = 0.0000 0.0000 0.6941 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e
siesta: 6 -92230.6604 -92230.6056 -92230.6145 0.0084 -3.5453
Dipole moment in unit cell = 0.0000 0.0000 0.6329 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e
siesta: 7 -92230.6601 -92230.6088 -92230.6180 0.0079 -3.5411
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: 8 -92230.6591 -92230.6468 -92230.6560 0.0018 -3.5385
Dipole moment in unit cell = 0.0000 0.0000 0.6872 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 9 -92230.6589 -92230.6484 -92230.6576 0.0015 -3.5384
Dipole moment in unit cell = 0.0000 0.0000 0.6842 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: 10 -92230.6587 -92230.6567 -92230.6658 0.0005 -3.5389
Dipole moment in unit cell = 0.0000 0.0000 0.6763 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6575
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.906622 -4.658845 -1.614270
----------------------------------------
Max 1.387300
Res 0.352078 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.342993 constrained
Stress-tensor-Voigt (kbar): -23.36 -33.10 -16.31 -0.09 -0.51 0.99
(Free)E + p*V (eV/cell) -92184.6362
Target enthalpy (eV/cell) -92230.6667
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 0.463 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
2 11.223 0.472 0.209 1.980 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.222
3 11.255 0.489 0.213 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.236 0.181 0.230
4 11.295 0.548 0.196 1.981 1.969 1.973 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.235 0.203 0.205
5 11.220 0.463 0.213 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.225
6 11.223 0.469 0.210 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.224
13 11.216 0.352 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.222
15 11.223 0.392 0.214 1.983 1.975 1.977 1.983 1.974 0.003
0.006 0.007 0.004 0.005 0.238 0.241 0.221
17 11.217 0.370 0.226 1.983 1.974 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.222
19 11.203 0.390 0.218 1.983 1.974 1.975 1.980 1.975 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.221
21 11.217 0.352 0.241 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.246 0.243 0.223
23 11.200 0.389 0.216 1.983 1.975 1.975 1.981 1.974 0.004
0.006 0.007 0.005 0.006 0.222 0.237 0.220
25 11.182 0.357 0.231 1.981 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
26 11.191 0.356 0.231 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.229
27 11.198 0.371 0.224 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.227 0.229
28 11.198 0.365 0.228 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
29 11.181 0.356 0.231 1.981 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.224 0.225
30 11.199 0.367 0.227 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
37 11.198 0.385 0.212 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.201 0.392 0.208 1.982 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.226
41 11.197 0.384 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.192 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.196 0.385 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.202 0.396 0.206 1.982 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.225
49 11.169 0.325 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
51 11.169 0.325 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.168 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 0.228 0.226
53 11.168 0.324 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
54 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
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 0.229 0.228 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 0.228 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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 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 11.192 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
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 0.478 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 0.479 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 11.208 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
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 1.705 1.840 1.659 -0.085 -0.138 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.775 1.889 -0.047 1.707 1.841 1.649 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.786 1.855 -0.038 1.747 1.810 1.684 -0.095 -0.115 -0.090
0.006 0.003 0.008 0.005 0.006
10 6.769 1.896 -0.052 1.705 1.864 1.621 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.780 1.892 -0.049 1.698 1.854 1.659 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.047 1.706 1.843 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.736 1.724 1.813 -0.096 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.870 -0.049 1.724 1.754 1.787 -0.095 -0.103 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.806 1.871 -0.048 1.730 1.736 1.789 -0.095 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.802 1.870 -0.048 1.729 1.756 1.767 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.816 1.873 -0.051 1.736 1.721 1.813 -0.097 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.803 1.871 -0.048 1.727 1.755 1.770 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.810 1.862 -0.045 1.767 1.746 1.759 -0.104 -0.106 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.762 1.733 1.762 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.809 1.861 -0.044 1.767 1.746 1.758 -0.104 -0.106 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.044 1.773 1.731 1.772 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.810 1.862 -0.045 1.767 1.746 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.813 1.862 -0.044 1.771 1.734 1.770 -0.106 -0.103 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.826 1.859 -0.045 1.760 1.760 1.774 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.826 1.858 -0.044 1.759 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.827 1.859 -0.045 1.760 1.760 1.774 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
44 6.829 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.761 1.760 1.776 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.826 1.858 -0.044 1.759 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.831 1.857 -0.044 1.767 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.754 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.767 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
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 6.843 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
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 6.843 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
72 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
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 -0.101 -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 6.777 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 1.876 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 2.549 1.643 0.010 0.114 0.391 0.160 0.012 0.022 0.023
0.006 0.046 0.053 0.055 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 896 MB
siesta: ==============================
Begin CG move = 37
==============================
outcoor: Atomic coordinates (fractional):
1.00523626 0.66152314 0.37366421 1 1 Zn
0.50479307 0.66260112 0.37623394 1 2 Zn
1.01900474 0.32825826 0.37345272 1 3 Zn
0.46393982 0.32800547 0.38131973 1 4 Zn
1.00483791 0.99494514 0.37362886 1 5 Zn
0.50535025 0.99423435 0.37562487 1 6 Zn
0.68512652 0.66091480 0.38961748 2 7 O
0.18403573 0.66275324 0.38690557 2 8 O
0.67100014 0.33059954 0.38722968 2 9 O
0.20141923 0.32753938 0.38465384 2 10 O
0.68607483 1.00060119 0.38803327 2 11 O
0.18360242 0.99187686 0.38711035 2 12 O
0.23624284 0.15210392 0.35237367 1 13 Zn
0.43191244 0.15937348 0.34902136 2 14 O
0.73536065 0.82900237 0.35552521 1 15 Zn
0.92838166 0.82808664 0.34873142 2 16 O
0.23590112 0.82786117 0.35279199 1 17 Zn
0.43119890 0.82844612 0.34923201 2 18 O
0.73609545 0.50420481 0.35233799 1 19 Zn
0.93037548 0.49137036 0.34980021 2 20 O
0.23646218 0.50232656 0.35224598 1 21 Zn
0.43256439 0.49745922 0.34911694 2 22 O
0.73608062 0.16111360 0.35216193 1 23 Zn
0.93100086 0.16565736 0.34965925 2 24 O
0.49449262 0.16217477 0.28378993 1 25 Zn
0.99445446 0.82821056 0.28329796 1 26 Zn
0.49476038 0.82820978 0.28354066 1 27 Zn
0.99433125 0.49487442 0.28345642 1 28 Zn
0.49446971 0.49443516 0.28388119 1 29 Zn
0.99445656 0.16152664 0.28339192 1 30 Zn
0.18630810 0.16111801 0.28643889 2 31 O
0.68685879 0.82835113 0.28817506 2 32 O
0.18610851 0.82833793 0.28655732 2 33 O
0.68680270 0.49491932 0.28745521 2 34 O
0.18622503 0.49537727 0.28639791 2 35 O
0.68651115 0.16302580 0.28692835 2 36 O
0.24340069 0.99482960 0.25184843 1 37 Zn
0.43609723 0.99535803 0.25192644 2 38 O
0.74149657 0.66229335 0.25202110 1 39 Zn
0.93428016 0.66138541 0.25190251 2 40 O
0.24330495 0.66171538 0.25183772 1 41 Zn
0.43606904 0.66122606 0.25196361 2 42 O
0.74319735 0.32879385 0.25179949 1 43 Zn
0.93513962 0.32852998 0.25179890 2 44 O
0.24281058 0.32820996 0.25193852 1 45 Zn
0.43574067 0.32855610 0.25194130 2 46 O
0.74162673 0.99449488 0.25203146 1 47 Zn
0.93435963 0.99509239 0.25187319 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
0.66308904 0.32541122 0.44629485 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 0.3508 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000169 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6854 -92230.8196 -92230.8288 0.0178 -3.5276
Dipole moment in unit cell = 0.0000 0.0000 4.6269 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002230 Ry/Bohr/e
siesta: 2 -92231.2893 -92230.5850 -92230.5940 0.3408 -3.9985
Dipole moment in unit cell = 0.0000 0.0000 0.5671 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e
siesta: 3 -92230.6799 -92230.8105 -92230.8379 0.0168 -3.5357
Dipole moment in unit cell = 0.0000 0.0000 0.6593 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 4 -92230.6787 -92230.8052 -92230.8144 0.0162 -3.5401
Dipole moment in unit cell = 0.0000 0.0000 0.7076 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e
siesta: 5 -92230.6770 -92230.7757 -92230.7850 0.0124 -3.5395
Dipole moment in unit cell = 0.0000 0.0000 0.6909 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000333 Ry/Bohr/e
siesta: 6 -92230.6776 -92230.7175 -92230.7268 0.0052 -3.5322
Dipole moment in unit cell = 0.0000 0.0000 0.6457 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 7 -92230.6770 -92230.6871 -92230.6963 0.0031 -3.5347
Dipole moment in unit cell = 0.0000 0.0000 0.6832 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: 8 -92230.6768 -92230.6848 -92230.6940 0.0014 -3.5371
Dipole moment in unit cell = 0.0000 0.0000 0.6824 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: 9 -92230.6765 -92230.6774 -92230.6866 0.0004 -3.5366
Dipole moment in unit cell = 0.0000 0.0000 0.6760 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6768
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.894116 -4.606153 -1.289221
----------------------------------------
Max 1.387273
Res 0.346889 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.235523 constrained
Stress-tensor-Voigt (kbar): -23.95 -33.20 -16.63 -0.08 -0.46 1.02
(Free)E + p*V (eV/cell) -92184.0213
Target enthalpy (eV/cell) -92230.6861
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 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.181 0.226
2 11.221 0.467 0.212 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.222
3 11.255 0.490 0.213 1.977 1.982 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.230
4 11.297 0.549 0.197 1.981 1.969 1.973 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.235 0.204 0.205
5 11.222 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.225
6 11.221 0.465 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.224
13 11.215 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.222
15 11.223 0.389 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.222
17 11.216 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.222
19 11.201 0.385 0.220 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.221
21 11.215 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.223
23 11.196 0.382 0.219 1.983 1.975 1.974 1.980 1.974 0.004
0.006 0.007 0.005 0.006 0.221 0.237 0.220
25 11.184 0.359 0.230 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
26 11.193 0.359 0.230 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.198 0.368 0.225 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.227 0.230
28 11.197 0.364 0.228 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
29 11.184 0.361 0.229 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.225
30 11.197 0.364 0.228 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
37 11.197 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.202 0.392 0.208 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.197 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.192 0.379 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.195 0.384 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.201 0.393 0.207 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.225
49 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
51 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.168 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 0.228 0.226
53 11.168 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 0.228 0.225
54 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
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 0.229 0.228 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 0.228 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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 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 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 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 0.478 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 0.479 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 11.208 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.896 -0.051 1.703 1.842 1.660 -0.085 -0.138 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.776 1.888 -0.047 1.706 1.843 1.649 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.784 1.855 -0.038 1.746 1.808 1.683 -0.095 -0.113 -0.090
0.006 0.003 0.008 0.005 0.006
10 6.770 1.896 -0.052 1.705 1.865 1.622 -0.084 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.892 -0.050 1.699 1.854 1.660 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.776 1.888 -0.047 1.706 1.841 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.817 1.873 -0.051 1.735 1.726 1.811 -0.096 -0.100 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.813 1.870 -0.049 1.725 1.754 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 -0.095 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.802 1.871 -0.048 1.729 1.755 1.767 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.816 1.873 -0.051 1.734 1.725 1.812 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.803 1.871 -0.048 1.728 1.754 1.769 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.810 1.862 -0.044 1.767 1.745 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.799 1.862 -0.043 1.761 1.733 1.761 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.808 1.861 -0.044 1.767 1.746 1.757 -0.104 -0.106 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.773 1.730 1.771 -0.106 -0.102 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.810 1.862 -0.045 1.767 1.745 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.044 1.772 1.734 1.770 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.827 1.858 -0.044 1.760 1.761 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.858 -0.045 1.762 1.763 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.827 1.858 -0.044 1.760 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.767 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 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
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 6.843 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
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 6.843 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
72 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
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 -0.101 -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 1.876 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 1.876 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 2.553 1.643 0.010 0.114 0.391 0.162 0.012 0.023 0.023
0.006 0.046 0.053 0.055 0.015
mulliken: Qtot = 867.000
cgvc: Finished line minimization 15. Mean atomic displacement = 0.0151
* Maximum dynamic memory allocated = 896 MB
siesta: ==============================
Begin CG move = 38
==============================
outcoor: Atomic coordinates (fractional):
1.00517936 0.66162847 0.37372266 1 1 Zn
0.50465615 0.66231483 0.37756980 1 2 Zn
1.01994062 0.32846730 0.37352237 1 3 Zn
0.46443382 0.32835458 0.38133611 1 4 Zn
1.00481566 0.99458522 0.37366280 1 5 Zn
0.50524006 0.99428322 0.37675295 1 6 Zn
0.68519233 0.66045094 0.38970702 2 7 O
0.18428399 0.66315731 0.38696382 2 8 O
0.67166429 0.33137020 0.38771078 2 9 O
0.20192145 0.32829507 0.38446709 2 10 O
0.68578479 1.00021083 0.38816005 2 11 O
0.18393323 0.99292864 0.38680266 2 12 O
0.23648359 0.15281225 0.35227091 1 13 Zn
0.43313851 0.15982952 0.34903636 2 14 O
0.73516467 0.82872215 0.35576715 1 15 Zn
0.92874197 0.82797559 0.34875571 2 16 O
0.23611795 0.82797826 0.35297473 1 17 Zn
0.43225000 0.82803083 0.34967245 2 18 O
0.73564774 0.50405416 0.35234310 1 19 Zn
0.93007074 0.49117802 0.34990979 2 20 O
0.23676491 0.50372638 0.35220057 1 21 Zn
0.43379503 0.49726964 0.34922127 2 22 O
0.73577715 0.16092540 0.35245373 1 23 Zn
0.93082551 0.16595557 0.34989447 2 24 O
0.49447007 0.16206462 0.28381875 1 25 Zn
0.99405927 0.82812898 0.28335810 1 26 Zn
0.49482679 0.82818552 0.28372753 1 27 Zn
0.99410063 0.49488075 0.28351663 1 28 Zn
0.49441727 0.49443482 0.28396812 1 29 Zn
0.99413738 0.16153647 0.28349289 1 30 Zn
0.18633728 0.16123637 0.28637498 2 31 O
0.68697978 0.82821713 0.28824417 2 32 O
0.18623350 0.82815373 0.28667085 2 33 O
0.68663936 0.49478720 0.28725094 2 34 O
0.18623128 0.49533667 0.28633480 2 35 O
0.68685939 0.16297470 0.28725456 2 36 O
0.24354550 0.99450972 0.25184056 1 37 Zn
0.43616897 0.99537402 0.25206488 2 38 O
0.74117107 0.66234432 0.25198545 1 39 Zn
0.93410691 0.66119609 0.25192712 2 40 O
0.24357489 0.66189047 0.25181006 1 41 Zn
0.43616676 0.66109559 0.25205796 2 42 O
0.74291578 0.32851829 0.25185201 1 43 Zn
0.93482140 0.32828287 0.25188065 2 44 O
0.24341617 0.32816962 0.25189542 1 45 Zn
0.43594985 0.32835524 0.25196813 2 46 O
0.74129716 0.99447173 0.25210312 1 47 Zn
0.93419788 0.99515085 0.25193683 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
0.66493205 0.32476657 0.44697289 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 1.3395 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000646 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6993 -92230.5028 -92230.5121 0.0314 -3.5513
Dipole moment in unit cell = -0.0000 -0.0000 -5.3624 D
Electric field for dipole correction = 0.000000 0.000000 0.002584 Ry/Bohr/e
siesta: 2 -92232.0248 -92230.4837 -92230.4944 0.1066 -4.0556
Dipole moment in unit cell = 0.0000 0.0000 0.5886 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000284 Ry/Bohr/e
siesta: 3 -92230.6888 -92230.5250 -92230.5336 0.0280 -3.5102
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 -92230.6866 -92230.5221 -92230.5310 0.0285 -3.5160
Dipole moment in unit cell = 0.0000 0.0000 0.5563 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e
siesta: 5 -92230.6887 -92230.5354 -92230.5445 0.0261 -3.5121
Dipole moment in unit cell = 0.0000 0.0000 0.7597 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e
siesta: 6 -92230.6859 -92230.6146 -92230.6236 0.0118 -3.5438
Dipole moment in unit cell = 0.0000 0.0000 0.8599 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e
siesta: 7 -92230.6850 -92230.6357 -92230.6448 0.0080 -3.5459
Dipole moment in unit cell = 0.0000 0.0000 0.7321 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e
siesta: 8 -92230.6841 -92230.6664 -92230.6756 0.0027 -3.5298
Dipole moment in unit cell = 0.0000 0.0000 0.7479 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000360 Ry/Bohr/e
siesta: 9 -92230.6839 -92230.6704 -92230.6796 0.0020 -3.5294
Dipole moment in unit cell = 0.0000 0.0000 0.7740 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e
siesta: 10 -92230.6836 -92230.6797 -92230.6888 0.0011 -3.5292
Dipole moment in unit cell = 0.0000 0.0000 0.7713 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000372 Ry/Bohr/e
siesta: 11 -92230.6836 -92230.6819 -92230.6911 0.0005 -3.5294
Dipole moment in unit cell = 0.0000 0.0000 0.7649 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000369 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6821
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.122870 -4.612151 -2.110013
----------------------------------------
Max 1.387540
Res 0.346918 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.280648 constrained
Stress-tensor-Voigt (kbar): -23.47 -33.02 -16.12 -0.07 -0.39 1.07
(Free)E + p*V (eV/cell) -92184.7651
Target enthalpy (eV/cell) -92230.6913
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 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
2 11.223 0.471 0.209 1.980 1.979 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.222
3 11.256 0.490 0.213 1.977 1.983 1.972 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.230
4 11.295 0.548 0.196 1.981 1.969 1.973 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.236 0.202 0.206
5 11.223 0.465 0.213 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.223 0.470 0.210 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.223
13 11.214 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.243 0.222
15 11.222 0.391 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 0.221
17 11.217 0.370 0.226 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.222
19 11.200 0.386 0.219 1.983 1.974 1.975 1.980 1.975 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.221
21 11.216 0.352 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
23 11.196 0.383 0.219 1.983 1.975 1.974 1.981 1.974 0.004
0.006 0.007 0.005 0.006 0.220 0.237 0.220
25 11.183 0.359 0.230 1.981 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.224 0.226
26 11.193 0.360 0.229 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.198 0.373 0.223 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.229
28 11.198 0.366 0.227 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
29 11.183 0.360 0.229 1.981 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.224 0.225
30 11.198 0.366 0.227 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
37 11.197 0.384 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.201 0.391 0.208 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.192 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.195 0.383 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.202 0.394 0.206 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.225
49 11.169 0.325 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.169 0.325 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.168 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 0.228 0.226
53 11.168 0.324 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
54 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 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 0.229 0.228 0.229
63 11.155 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 0.228 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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 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 11.192 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
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 0.478 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 0.479 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 6.783 1.895 -0.051 1.706 1.844 1.662 -0.086 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.707 1.843 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.780 1.853 -0.037 1.746 1.804 1.682 -0.095 -0.112 -0.090
0.006 0.003 0.008 0.005 0.006
10 6.772 1.896 -0.052 1.706 1.866 1.622 -0.085 -0.135 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.785 1.891 -0.050 1.699 1.857 1.662 -0.086 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.887 -0.047 1.706 1.845 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.815 1.873 -0.051 1.735 1.721 1.813 -0.096 -0.099 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.725 1.753 1.788 -0.095 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.805 1.871 -0.048 1.731 1.733 1.790 -0.095 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.800 1.870 -0.048 1.728 1.754 1.766 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.815 1.873 -0.051 1.735 1.720 1.813 -0.096 -0.099 -0.116
0.008 0.006 0.006 0.008 0.006
24 6.801 1.870 -0.048 1.727 1.754 1.768 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.767 1.745 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.760 1.733 1.761 -0.102 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.807 1.861 -0.043 1.766 1.744 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.044 1.773 1.731 1.772 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.813 1.862 -0.044 1.771 1.732 1.771 -0.106 -0.102 -0.105
0.007 0.006 0.006 0.008 0.006
38 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.826 1.858 -0.044 1.760 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.859 -0.045 1.762 1.762 1.775 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.826 1.858 -0.044 1.760 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.767 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.832 1.857 -0.045 1.767 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.832 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
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 6.843 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
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 6.843 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
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 -0.101 -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 6.777 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 1.876 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 2.557 1.651 0.010 0.113 0.392 0.160 0.012 0.023 0.022
0.006 0.046 0.053 0.055 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 897 MB
siesta: ==============================
Begin CG move = 39
==============================
outcoor: Atomic coordinates (fractional):
1.00519963 0.66159095 0.37370184 1 1 Zn
0.50470492 0.66241680 0.37709398 1 2 Zn
1.01960727 0.32839284 0.37349756 1 3 Zn
0.46425786 0.32823023 0.38133027 1 4 Zn
1.00482359 0.99471342 0.37365071 1 5 Zn
0.50527931 0.99426581 0.37635114 1 6 Zn
0.68516889 0.66061616 0.38967513 2 7 O
0.18419556 0.66301339 0.38694307 2 8 O
0.67142772 0.33109570 0.38753942 2 9 O
0.20174256 0.32802591 0.38453361 2 10 O
0.68588810 1.00034987 0.38811489 2 11 O
0.18381540 0.99255401 0.38691226 2 12 O
0.23639783 0.15255995 0.35230751 1 13 Zn
0.43270180 0.15966708 0.34903102 2 14 O
0.73523448 0.82882196 0.35568098 1 15 Zn
0.92861363 0.82801515 0.34874705 2 16 O
0.23604072 0.82793656 0.35290964 1 17 Zn
0.43187561 0.82817875 0.34951557 2 18 O
0.73580721 0.50410782 0.35234128 1 19 Zn
0.93017928 0.49124653 0.34987076 2 20 O
0.23665708 0.50322778 0.35221675 1 21 Zn
0.43335669 0.49733717 0.34918411 2 22 O
0.73588524 0.16099243 0.35234979 1 23 Zn
0.93088797 0.16584935 0.34981069 2 24 O
0.49447810 0.16210385 0.28380849 1 25 Zn
0.99420003 0.82815804 0.28333668 1 26 Zn
0.49480314 0.82819416 0.28366097 1 27 Zn
0.99418277 0.49487850 0.28349518 1 28 Zn
0.49443595 0.49443494 0.28393716 1 29 Zn
0.99425107 0.16153297 0.28345692 1 30 Zn
0.18632689 0.16119421 0.28639774 2 31 O
0.68693668 0.82826486 0.28821955 2 32 O
0.18618898 0.82821934 0.28663041 2 33 O
0.68669754 0.49483426 0.28732370 2 34 O
0.18622905 0.49535113 0.28635728 2 35 O
0.68673535 0.16299290 0.28713837 2 36 O
0.24349392 0.99462366 0.25184336 1 37 Zn
0.43614341 0.99536832 0.25201557 2 38 O
0.74128701 0.66232617 0.25199815 1 39 Zn
0.93416862 0.66126352 0.25191836 2 40 O
0.24347874 0.66182811 0.25181991 1 41 Zn
0.43613195 0.66114206 0.25202435 2 42 O
0.74301607 0.32861644 0.25183330 1 43 Zn
0.93493475 0.32837089 0.25185153 2 44 O
0.24320047 0.32818399 0.25191077 1 45 Zn
0.43587534 0.32842678 0.25195858 2 46 O
0.74141455 0.99447997 0.25207759 1 47 Zn
0.93425549 0.99513002 0.25191416 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
0.66427559 0.32499619 0.44673138 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 0.5414 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000261 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6893 -92230.7473 -92230.7564 0.0178 -3.5292
Dipole moment in unit cell = 0.0000 0.0000 2.9179 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001406 Ry/Bohr/e
siesta: 2 -92230.8598 -92230.6566 -92230.6656 0.1146 -3.7731
Dipole moment in unit cell = 0.0000 0.0000 0.7701 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e
siesta: 3 -92230.6868 -92230.7403 -92230.7621 0.0159 -3.5383
Dipole moment in unit cell = 0.0000 0.0000 0.7351 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 4 -92230.6870 -92230.7410 -92230.7502 0.0161 -3.5365
Dipole moment in unit cell = 0.0000 0.0000 0.7872 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e
siesta: 5 -92230.6868 -92230.7082 -92230.7174 0.0065 -3.5282
Dipole moment in unit cell = 0.0000 0.0000 0.7358 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e
siesta: 6 -92230.6871 -92230.7058 -92230.7151 0.0057 -3.5248
Dipole moment in unit cell = 0.0000 0.0000 0.7808 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e
siesta: 7 -92230.6865 -92230.6915 -92230.7008 0.0018 -3.5327
Dipole moment in unit cell = 0.0000 0.0000 0.7439 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e
siesta: 8 -92230.6866 -92230.6895 -92230.6988 0.0010 -3.5311
Dipole moment in unit cell = 0.0000 0.0000 0.7289 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e
siesta: 9 -92230.6866 -92230.6869 -92230.6961 0.0003 -3.5313
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: E_KS(eV) = -92230.6870
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.014583 -4.597114 -1.807470
----------------------------------------
Max 1.387346
Res 0.346223 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.160563 constrained
Stress-tensor-Voigt (kbar): -23.67 -33.09 -16.34 -0.07 -0.42 1.06
(Free)E + p*V (eV/cell) -92184.4600
Target enthalpy (eV/cell) -92230.6961
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 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
2 11.222 0.469 0.210 1.980 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.222
3 11.255 0.490 0.213 1.977 1.983 1.972 1.978 1.971 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.230
4 11.296 0.548 0.196 1.981 1.969 1.973 1.980 1.973 0.007
0.007 0.005 0.003 0.009 0.236 0.203 0.206
5 11.222 0.465 0.213 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.223 0.468 0.211 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.223
13 11.214 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.222
15 11.223 0.390 0.216 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.221
17 11.217 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.222
19 11.200 0.386 0.219 1.983 1.974 1.975 1.980 1.975 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.221
21 11.216 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.223
23 11.196 0.383 0.219 1.983 1.975 1.974 1.981 1.974 0.004
0.006 0.007 0.005 0.006 0.221 0.237 0.220
25 11.184 0.359 0.230 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.224 0.226
26 11.193 0.360 0.229 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.198 0.371 0.223 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.229
28 11.198 0.365 0.227 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
29 11.183 0.360 0.229 1.981 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.224 0.225
30 11.198 0.365 0.227 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.202 0.392 0.208 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.192 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.195 0.384 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.202 0.394 0.206 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.225
49 11.169 0.325 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.169 0.325 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.168 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 0.228 0.226
53 11.168 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 0.228 0.225
54 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 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 0.229 0.228 0.229
63 11.155 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 0.228 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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 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 11.192 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
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 0.478 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 0.479 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 6.782 1.895 -0.051 1.705 1.844 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.706 1.843 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.781 1.854 -0.037 1.746 1.805 1.682 -0.095 -0.112 -0.090
0.006 0.003 0.008 0.005 0.006
10 6.771 1.896 -0.052 1.705 1.865 1.622 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.784 1.891 -0.050 1.699 1.856 1.661 -0.085 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.047 1.706 1.844 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.816 1.873 -0.051 1.735 1.722 1.812 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.725 1.753 1.788 -0.095 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.807 1.871 -0.048 1.731 1.735 1.789 -0.095 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.801 1.870 -0.048 1.729 1.755 1.766 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.816 1.873 -0.051 1.735 1.722 1.813 -0.096 -0.099 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.802 1.870 -0.048 1.728 1.754 1.768 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.767 1.745 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.798 1.862 -0.043 1.760 1.733 1.761 -0.102 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.807 1.861 -0.043 1.766 1.745 1.757 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.044 1.773 1.730 1.772 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.813 1.862 -0.044 1.772 1.733 1.771 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.826 1.858 -0.044 1.760 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.826 1.858 -0.044 1.760 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.767 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 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
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 6.843 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
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 6.843 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
72 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
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 -0.101 -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 1.876 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 1.876 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 2.556 1.648 0.010 0.114 0.392 0.161 0.012 0.023 0.022
0.006 0.046 0.053 0.055 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 16. Mean atomic displacement = 0.0097
* Maximum dynamic memory allocated = 899 MB
siesta: ==============================
Begin CG move = 40
==============================
outcoor: Atomic coordinates (fractional):
1.00535769 0.66160690 0.37375995 1 1 Zn
0.50474569 0.66263030 0.37689952 1 2 Zn
1.02074622 0.32853864 0.37351368 1 3 Zn
0.46505700 0.32840559 0.38099845 1 4 Zn
1.00512293 0.99481548 0.37370650 1 5 Zn
0.50500682 0.99389880 0.37693595 1 6 Zn
0.68583514 0.66045688 0.38966484 2 7 O
0.18442698 0.66349618 0.38697840 2 8 O
0.67150319 0.33121640 0.38754893 2 9 O
0.20232637 0.32829810 0.38443638 2 10 O
0.68641320 1.00038548 0.38816577 2 11 O
0.18401845 0.99273228 0.38688248 2 12 O
0.23661580 0.15321253 0.35227045 1 13 Zn
0.43314218 0.15844014 0.34904534 2 14 O
0.73518545 0.82889730 0.35609964 1 15 Zn
0.92833540 0.82798655 0.34887914 2 16 O
0.23634715 0.82808905 0.35303653 1 17 Zn
0.43271673 0.82790536 0.34993063 2 18 O
0.73573394 0.50418117 0.35218177 1 19 Zn
0.93000915 0.49118180 0.34992703 2 20 O
0.23678890 0.50338404 0.35229560 1 21 Zn
0.43351781 0.49873232 0.34925053 2 22 O
0.73588952 0.15998235 0.35200918 1 23 Zn
0.93059225 0.16597082 0.34989487 2 24 O
0.49434107 0.16194732 0.28378963 1 25 Zn
0.99385973 0.82811652 0.28345461 1 26 Zn
0.49444463 0.82814484 0.28402606 1 27 Zn
0.99414244 0.49486179 0.28357042 1 28 Zn
0.49431558 0.49454629 0.28388507 1 29 Zn
0.99407202 0.16163772 0.28353504 1 30 Zn
0.18612377 0.16120896 0.28641424 2 31 O
0.68703919 0.82838616 0.28832862 2 32 O
0.18654175 0.82827272 0.28665841 2 33 O
0.68720542 0.49469303 0.28734002 2 34 O
0.18610673 0.49543351 0.28641402 2 35 O
0.68730660 0.16287566 0.28730120 2 36 O
0.24360833 0.99455457 0.25174056 1 37 Zn
0.43578480 0.99504538 0.25199505 2 38 O
0.74125690 0.66247461 0.25202903 1 39 Zn
0.93380455 0.66124976 0.25190775 2 40 O
0.24369034 0.66192030 0.25172929 1 41 Zn
0.43576217 0.66147721 0.25197802 2 42 O
0.74308734 0.32846737 0.25180031 1 43 Zn
0.93488416 0.32822857 0.25191011 2 44 O
0.24369890 0.32821628 0.25186378 1 45 Zn
0.43539192 0.32840497 0.25190429 2 46 O
0.74135479 0.99426909 0.25211419 1 47 Zn
0.93385465 0.99529186 0.25193082 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
0.66491377 0.32474920 0.44690189 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 0.7829 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6959 -92230.6555 -92230.6647 0.0142 -3.5319
Dipole moment in unit cell = 0.0000 0.0000 0.4418 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e
siesta: 2 -92230.7068 -92230.6891 -92230.6982 0.0239 -3.5065
Dipole moment in unit cell = 0.0000 0.0000 0.6846 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: 3 -92230.6938 -92230.6681 -92230.6771 0.0095 -3.5231
Dipole moment in unit cell = 0.0000 0.0000 0.7253 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e
siesta: 4 -92230.6935 -92230.6753 -92230.6843 0.0066 -3.5240
Dipole moment in unit cell = 0.0000 0.0000 0.7876 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000380 Ry/Bohr/e
siesta: 5 -92230.6936 -92230.6801 -92230.6892 0.0046 -3.5270
Dipole moment in unit cell = 0.0000 0.0000 0.7657 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000369 Ry/Bohr/e
siesta: 6 -92230.6932 -92230.6887 -92230.6978 0.0015 -3.5294
Dipole moment in unit cell = 0.0000 0.0000 0.7566 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e
siesta: 7 -92230.6932 -92230.6893 -92230.6984 0.0015 -3.5290
Dipole moment in unit cell = 0.0000 0.0000 0.7559 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000364 Ry/Bohr/e
siesta: 8 -92230.6931 -92230.6922 -92230.7013 0.0005 -3.5285
Dipole moment in unit cell = 0.0000 0.0000 0.7561 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000364 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6923
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.055904 -4.597471 -1.986678
----------------------------------------
Max 1.387567
Res 0.346492 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.201818 constrained
Stress-tensor-Voigt (kbar): -23.60 -32.98 -16.22 -0.06 -0.37 1.06
(Free)E + p*V (eV/cell) -92184.6583
Target enthalpy (eV/cell) -92230.7014
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 0.466 0.213 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.218 0.463 0.213 1.979 1.979 1.974 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.236 0.178 0.223
3 11.256 0.491 0.213 1.977 1.983 1.972 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.229
4 11.296 0.552 0.194 1.981 1.970 1.973 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.235 0.200 0.206
5 11.224 0.467 0.213 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.221 0.468 0.210 1.979 1.979 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.223
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 0.243 0.222
15 11.222 0.388 0.217 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.221
17 11.217 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.199 0.384 0.220 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.007 0.005 0.006 0.221 0.238 0.221
21 11.215 0.350 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
23 11.193 0.380 0.220 1.983 1.975 1.974 1.980 1.974 0.004
0.007 0.007 0.005 0.006 0.220 0.237 0.220
25 11.186 0.364 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.224 0.225
26 11.196 0.364 0.227 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.199 0.374 0.222 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.230
28 11.199 0.367 0.226 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
29 11.187 0.365 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.224 0.226
30 11.198 0.365 0.227 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
37 11.197 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.201 0.391 0.208 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.197 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.191 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.230 0.225
45 11.195 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.393 0.207 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.226
49 11.169 0.325 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
50 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 0.228 0.225
51 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.168 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 0.228 0.226
53 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 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 0.228 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 0.229 0.228 0.229
63 11.155 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 0.228 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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 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 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 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 0.478 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 0.479 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 11.208 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.782 1.895 -0.051 1.704 1.844 1.663 -0.085 -0.139 -0.080
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.706 1.844 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.778 1.853 -0.036 1.746 1.802 1.679 -0.095 -0.111 -0.089
0.006 0.003 0.008 0.005 0.006
10 6.774 1.896 -0.052 1.706 1.866 1.623 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.785 1.891 -0.050 1.699 1.856 1.662 -0.085 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.047 1.706 1.845 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.815 1.873 -0.051 1.734 1.722 1.813 -0.096 -0.099 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.812 1.871 -0.049 1.725 1.753 1.787 -0.095 -0.103 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.871 -0.049 1.732 1.735 1.792 -0.095 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.800 1.870 -0.048 1.729 1.754 1.765 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.817 1.873 -0.051 1.734 1.724 1.813 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.800 1.870 -0.048 1.728 1.754 1.767 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.797 1.863 -0.042 1.759 1.733 1.760 -0.102 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.766 1.743 1.756 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.044 1.773 1.730 1.772 -0.106 -0.102 -0.106
0.007 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.743 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.044 1.773 1.732 1.772 -0.106 -0.101 -0.106
0.007 0.006 0.006 0.008 0.006
38 6.827 1.859 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.826 1.858 -0.044 1.760 1.761 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.827 1.859 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.860 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.826 1.858 -0.044 1.760 1.761 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
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 6.843 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
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 6.843 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
72 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
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 -0.101 -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 6.777 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 1.876 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 2.557 1.653 0.010 0.114 0.393 0.158 0.012 0.023 0.022
0.006 0.046 0.053 0.054 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 899 MB
siesta: ==============================
Begin CG move = 41
==============================
outcoor: Atomic coordinates (fractional):
1.00531187 0.66160228 0.37374310 1 1 Zn
0.50473387 0.66256840 0.37695589 1 2 Zn
1.02041603 0.32849638 0.37350901 1 3 Zn
0.46482533 0.32835475 0.38109465 1 4 Zn
1.00503615 0.99478589 0.37369032 1 5 Zn
0.50508582 0.99400520 0.37676641 1 6 Zn
0.68564199 0.66050305 0.38966782 2 7 O
0.18435989 0.66335622 0.38696816 2 8 O
0.67148131 0.33118141 0.38754617 2 9 O
0.20215713 0.32821919 0.38446457 2 10 O
0.68626097 1.00037516 0.38815102 2 11 O
0.18395958 0.99268060 0.38689111 2 12 O
0.23655261 0.15302335 0.35228120 1 13 Zn
0.43301452 0.15879583 0.34904119 2 14 O
0.73519966 0.82887546 0.35597827 1 15 Zn
0.92841606 0.82799484 0.34884085 2 16 O
0.23625832 0.82804484 0.35299974 1 17 Zn
0.43247289 0.82798462 0.34981031 2 18 O
0.73575518 0.50415991 0.35222801 1 19 Zn
0.93005847 0.49120057 0.34991071 2 20 O
0.23675068 0.50333874 0.35227274 1 21 Zn
0.43347110 0.49832786 0.34923128 2 22 O
0.73588828 0.16027517 0.35210793 1 23 Zn
0.93067798 0.16593560 0.34987047 2 24 O
0.49438080 0.16199270 0.28379510 1 25 Zn
0.99395838 0.82812855 0.28342042 1 26 Zn
0.49454856 0.82815914 0.28392022 1 27 Zn
0.99415414 0.49486663 0.28354861 1 28 Zn
0.49435047 0.49451401 0.28390017 1 29 Zn
0.99412393 0.16160735 0.28351239 1 30 Zn
0.18618266 0.16120468 0.28640946 2 31 O
0.68700948 0.82835100 0.28829701 2 32 O
0.18643948 0.82825724 0.28665030 2 33 O
0.68705819 0.49473397 0.28733529 2 34 O
0.18614219 0.49540963 0.28639757 2 35 O
0.68714099 0.16290965 0.28725400 2 36 O
0.24357516 0.99457460 0.25177036 1 37 Zn
0.43588876 0.99513900 0.25200100 2 38 O
0.74126563 0.66243158 0.25202008 1 39 Zn
0.93391009 0.66125375 0.25191083 2 40 O
0.24362899 0.66189357 0.25175556 1 41 Zn
0.43586937 0.66138005 0.25199145 2 42 O
0.74306668 0.32851058 0.25180987 1 43 Zn
0.93489883 0.32826983 0.25189313 2 44 O
0.24355440 0.32820692 0.25187740 1 45 Zn
0.43553207 0.32841129 0.25192003 2 46 O
0.74137211 0.99433022 0.25210358 1 47 Zn
0.93397086 0.99524494 0.25192599 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
0.66472876 0.32482080 0.44685246 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 0.7450 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.6947 -92230.7035 -92230.7126 0.0025 -3.5286
Dipole moment in unit cell = 0.0000 0.0000 0.8125 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: 2 -92230.6951 -92230.6938 -92230.7029 0.0044 -3.5352
Dipole moment in unit cell = 0.0000 0.0000 0.7699 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e
siesta: 3 -92230.6943 -92230.6996 -92230.7088 0.0013 -3.5311
Dipole moment in unit cell = 0.0000 0.0000 0.7427 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e
siesta: 4 -92230.6944 -92230.6975 -92230.7066 0.0011 -3.5294
Dipole moment in unit cell = 0.0000 0.0000 0.7450 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e
siesta: 5 -92230.6943 -92230.6974 -92230.7065 0.0010 -3.5295
Dipole moment in unit cell = 0.0000 0.0000 0.7516 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e
siesta: 6 -92230.6942 -92230.6952 -92230.7043 0.0005 -3.5289
Dipole moment in unit cell = 0.0000 0.0000 0.7581 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6946
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.095928 -4.618894 -1.982360
----------------------------------------
Max 1.387262
Res 0.345663 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.163933 constrained
Stress-tensor-Voigt (kbar): -23.58 -33.01 -16.26 -0.07 -0.37 1.07
(Free)E + p*V (eV/cell) -92184.6294
Target enthalpy (eV/cell) -92230.7038
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 0.466 0.213 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.220 0.465 0.212 1.979 1.979 1.974 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.236 0.178 0.222
3 11.256 0.491 0.213 1.977 1.983 1.972 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.230
4 11.296 0.551 0.195 1.981 1.970 1.973 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.235 0.201 0.206
5 11.223 0.466 0.213 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.221 0.468 0.211 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.223
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 0.243 0.222
15 11.222 0.389 0.217 1.983 1.975 1.978 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.221
17 11.217 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.199 0.384 0.220 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.221
21 11.215 0.350 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
23 11.194 0.381 0.220 1.983 1.975 1.974 1.980 1.974 0.004
0.006 0.007 0.005 0.006 0.220 0.237 0.220
25 11.186 0.363 0.228 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.224 0.225
26 11.195 0.363 0.227 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.199 0.373 0.222 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.230
28 11.198 0.366 0.227 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
29 11.186 0.364 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.224 0.225
30 11.198 0.365 0.227 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.202 0.391 0.208 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.197 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.192 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.201 0.393 0.207 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.226
49 11.169 0.325 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.168 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 0.228 0.226
53 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 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 0.229 0.228 0.229
63 11.155 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 0.228 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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 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 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 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 0.478 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 0.479 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 11.208 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.782 1.895 -0.051 1.704 1.844 1.662 -0.085 -0.139 -0.080
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.706 1.844 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.779 1.853 -0.037 1.746 1.803 1.680 -0.095 -0.112 -0.089
0.006 0.003 0.008 0.005 0.006
10 6.773 1.896 -0.052 1.706 1.866 1.623 -0.085 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.785 1.891 -0.050 1.699 1.856 1.662 -0.085 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.047 1.706 1.845 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.815 1.873 -0.051 1.734 1.722 1.812 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.813 1.871 -0.049 1.725 1.753 1.787 -0.095 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.809 1.871 -0.049 1.732 1.735 1.792 -0.095 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.800 1.870 -0.048 1.729 1.754 1.766 -0.095 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
22 6.817 1.873 -0.051 1.734 1.723 1.813 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.801 1.870 -0.048 1.728 1.754 1.767 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.767 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.797 1.862 -0.042 1.759 1.733 1.760 -0.102 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.806 1.861 -0.043 1.766 1.744 1.756 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.044 1.773 1.730 1.772 -0.106 -0.102 -0.106
0.007 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.744 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.044 1.772 1.732 1.772 -0.106 -0.102 -0.106
0.007 0.006 0.006 0.008 0.006
38 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.826 1.858 -0.044 1.760 1.761 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.827 1.859 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.830 1.860 -0.045 1.762 1.762 1.775 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.826 1.858 -0.044 1.760 1.761 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
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 6.843 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
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 6.843 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
72 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
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 -0.101 -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 6.777 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 1.876 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 2.556 1.651 0.010 0.114 0.393 0.159 0.012 0.023 0.022
0.006 0.046 0.053 0.055 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 17. Mean atomic displacement = 0.0069
* Maximum dynamic memory allocated = 900 MB
siesta: ==============================
Begin CG move = 42
==============================
outcoor: Atomic coordinates (fractional):
1.00532127 0.66155500 0.37375820 1 1 Zn
0.50582426 0.66269352 0.37684509 1 2 Zn
1.02143644 0.32846376 0.37340758 1 3 Zn
0.46523518 0.32825816 0.38054003 1 4 Zn
1.00500811 0.99489829 0.37367904 1 5 Zn
0.50547366 0.99389454 0.37697726 1 6 Zn
0.68581632 0.66027935 0.38966701 2 7 O
0.18450392 0.66357226 0.38701321 2 8 O
0.67131587 0.33096945 0.38756110 2 9 O
0.20309036 0.32837678 0.38448436 2 10 O
0.68639150 1.00058399 0.38826210 2 11 O
0.18429761 0.99295404 0.38690898 2 12 O
0.23665298 0.15300684 0.35225100 1 13 Zn
0.43324164 0.15801494 0.34909829 2 14 O
0.73536265 0.82889219 0.35602292 1 15 Zn
0.92828311 0.82809231 0.34898447 2 16 O
0.23655827 0.82822569 0.35300166 1 17 Zn
0.43271047 0.82828800 0.35008890 2 18 O
0.73589159 0.50414774 0.35222514 1 19 Zn
0.93024532 0.49108320 0.34999404 2 20 O
0.23680109 0.50359078 0.35227638 1 21 Zn
0.43327647 0.49887640 0.34918515 2 22 O
0.73600873 0.15992232 0.35206763 1 23 Zn
0.93079817 0.16617564 0.34996948 2 24 O
0.49455687 0.16174019 0.28374104 1 25 Zn
0.99409000 0.82820450 0.28347847 1 26 Zn
0.49449541 0.82818624 0.28417706 1 27 Zn
0.99408070 0.49484273 0.28359237 1 28 Zn
0.49452167 0.49469966 0.28379524 1 29 Zn
0.99414267 0.16154615 0.28357849 1 30 Zn
0.18607246 0.16123090 0.28641520 2 31 O
0.68685971 0.82841506 0.28845569 2 32 O
0.18656251 0.82832616 0.28668995 2 33 O
0.68716721 0.49459058 0.28730295 2 34 O
0.18613861 0.49547872 0.28645743 2 35 O
0.68716196 0.16284493 0.28716763 2 36 O
0.24342142 0.99463389 0.25175939 1 37 Zn
0.43581224 0.99483358 0.25200372 2 38 O
0.74113832 0.66261181 0.25204855 1 39 Zn
0.93377378 0.66128344 0.25191102 2 40 O
0.24347502 0.66189621 0.25176545 1 41 Zn
0.43580127 0.66168531 0.25199217 2 42 O
0.74323632 0.32841873 0.25178760 1 43 Zn
0.93494408 0.32830845 0.25189910 2 44 O
0.24335676 0.32826218 0.25189136 1 45 Zn
0.43550538 0.32841350 0.25193461 2 46 O
0.74123403 0.99412655 0.25210596 1 47 Zn
0.93380579 0.99528634 0.25193761 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
0.66524604 0.32456514 0.44677844 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 0.5525 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7074 -92230.7299 -92230.7390 0.0224 -3.5212
Dipole moment in unit cell = 0.0000 0.0000 3.7626 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001813 Ry/Bohr/e
siesta: 2 -92231.0599 -92230.6409 -92230.6496 0.1641 -3.9144
Dipole moment in unit cell = 0.0000 0.0000 0.9225 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e
siesta: 3 -92230.7023 -92230.7252 -92230.7521 0.0125 -3.5338
Dipole moment in unit cell = 0.0000 0.0000 0.8887 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e
siesta: 4 -92230.7022 -92230.7255 -92230.7344 0.0125 -3.5320
Dipole moment in unit cell = 0.0000 0.0000 0.8511 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 5 -92230.7015 -92230.7156 -92230.7245 0.0078 -3.5236
Dipole moment in unit cell = 0.0000 0.0000 0.7638 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000368 Ry/Bohr/e
siesta: 6 -92230.7015 -92230.7156 -92230.7247 0.0077 -3.5191
Dipole moment in unit cell = 0.0000 0.0000 0.8511 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 7 -92230.7014 -92230.7111 -92230.7201 0.0064 -3.5249
Dipole moment in unit cell = 0.0000 0.0000 0.7899 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000381 Ry/Bohr/e
siesta: 8 -92230.7014 -92230.7039 -92230.7129 0.0018 -3.5258
Dipole moment in unit cell = 0.0000 0.0000 0.7826 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: 9 -92230.7012 -92230.7014 -92230.7103 0.0006 -3.5249
Dipole moment in unit cell = 0.0000 0.0000 0.7760 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000374 Ry/Bohr/e
siesta: 10 -92230.7012 -92230.7011 -92230.7100 0.0008 -3.5246
Dipole moment in unit cell = 0.0000 0.0000 0.7827 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: 11 -92230.7011 -92230.7008 -92230.7097 0.0002 -3.5244
Dipole moment in unit cell = 0.0000 0.0000 0.7832 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7008
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.789944 -4.591346 -1.852471
----------------------------------------
Max 1.386937
Res 0.345747 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.157260 constrained
Stress-tensor-Voigt (kbar): -23.83 -33.05 -16.25 -0.10 -0.36 1.07
(Free)E + p*V (eV/cell) -92184.4586
Target enthalpy (eV/cell) -92230.7097
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 0.467 0.213 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
2 11.218 0.463 0.214 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.222
3 11.257 0.492 0.213 1.977 1.983 1.972 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.230
4 11.291 0.545 0.196 1.981 1.970 1.973 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.198 0.207
5 11.225 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.219 0.465 0.212 1.979 1.979 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.222
17 11.217 0.370 0.226 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.200 0.385 0.220 1.983 1.974 1.974 1.981 1.975 0.003
0.006 0.007 0.005 0.006 0.221 0.238 0.221
21 11.215 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
23 11.194 0.382 0.220 1.983 1.975 1.974 1.980 1.974 0.004
0.007 0.007 0.005 0.006 0.220 0.237 0.220
25 11.187 0.364 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
26 11.197 0.366 0.226 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.199 0.374 0.222 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.229
28 11.199 0.367 0.226 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
29 11.188 0.365 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
30 11.199 0.366 0.227 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.202 0.393 0.207 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.191 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.196 0.384 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.202 0.393 0.207 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.226
49 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 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 0.228 0.225
51 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.168 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 0.228 0.226
53 11.169 0.325 0.245 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
54 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 0.228 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 0.229 0.228 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 0.228 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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 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 0.248 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 11.209 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 6.784 1.895 -0.051 1.705 1.844 1.663 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.047 1.706 1.843 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.781 1.854 -0.037 1.747 1.805 1.679 -0.095 -0.112 -0.089
0.006 0.003 0.008 0.005 0.006
10 6.773 1.897 -0.053 1.706 1.866 1.623 -0.085 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.785 1.891 -0.050 1.700 1.855 1.663 -0.085 -0.139 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.047 1.705 1.844 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.816 1.873 -0.051 1.733 1.723 1.813 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.813 1.871 -0.049 1.725 1.754 1.787 -0.095 -0.103 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.871 -0.049 1.732 1.736 1.791 -0.095 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.800 1.870 -0.048 1.728 1.755 1.765 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.816 1.873 -0.051 1.733 1.725 1.812 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.801 1.870 -0.048 1.728 1.755 1.766 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.797 1.863 -0.042 1.760 1.732 1.760 -0.102 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.806 1.861 -0.043 1.766 1.744 1.756 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.773 1.730 1.771 -0.106 -0.102 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.773 1.732 1.772 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.827 1.859 -0.045 1.761 1.760 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.825 1.858 -0.044 1.760 1.760 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.827 1.859 -0.045 1.761 1.760 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.826 1.858 -0.044 1.760 1.760 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
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 6.843 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
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 6.843 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
72 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
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 -0.101 -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 6.777 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 -0.084 -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 2.553 1.653 0.010 0.114 0.393 0.154 0.012 0.023 0.022
0.006 0.046 0.052 0.054 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 901 MB
siesta: ==============================
Begin CG move = 43
==============================
outcoor: Atomic coordinates (fractional):
1.00533632 0.66147937 0.37378236 1 1 Zn
0.50756888 0.66289371 0.37666779 1 2 Zn
1.02306909 0.32841157 0.37324530 1 3 Zn
0.46589093 0.32810361 0.37965264 1 4 Zn
1.00496325 0.99507811 0.37366097 1 5 Zn
0.50609422 0.99371750 0.37731463 1 6 Zn
0.68609525 0.65992143 0.38966572 2 7 O
0.18473438 0.66391793 0.38708528 2 8 O
0.67105117 0.33063032 0.38758498 2 9 O
0.20458354 0.32862893 0.38451604 2 10 O
0.68660034 1.00091812 0.38843984 2 11 O
0.18483845 0.99339155 0.38693757 2 12 O
0.23681358 0.15298042 0.35220269 1 13 Zn
0.43360503 0.15676552 0.34918965 2 14 O
0.73562344 0.82891896 0.35609436 1 15 Zn
0.92807040 0.82824826 0.34921428 2 16 O
0.23703819 0.82851503 0.35300474 1 17 Zn
0.43309061 0.82877342 0.35053464 2 18 O
0.73610986 0.50412827 0.35222054 1 19 Zn
0.93054428 0.49089542 0.35012736 2 20 O
0.23688175 0.50399405 0.35228221 1 21 Zn
0.43296505 0.49975407 0.34911135 2 22 O
0.73620144 0.15935775 0.35200316 1 23 Zn
0.93099047 0.16655971 0.35012789 2 24 O
0.49483859 0.16133617 0.28365456 1 25 Zn
0.99430058 0.82832602 0.28357135 1 26 Zn
0.49441037 0.82822961 0.28458799 1 27 Zn
0.99396321 0.49480449 0.28366240 1 28 Zn
0.49479560 0.49499671 0.28362736 1 29 Zn
0.99417265 0.16144823 0.28368425 1 30 Zn
0.18589614 0.16127284 0.28642439 2 31 O
0.68662009 0.82851755 0.28870957 2 32 O
0.18675934 0.82843643 0.28675339 2 33 O
0.68734165 0.49436115 0.28725120 2 34 O
0.18613287 0.49558926 0.28655322 2 35 O
0.68719551 0.16274138 0.28702944 2 36 O
0.24317543 0.99472877 0.25174183 1 37 Zn
0.43568980 0.99434491 0.25200808 2 38 O
0.74093461 0.66290019 0.25209410 1 39 Zn
0.93355568 0.66133093 0.25191132 2 40 O
0.24322867 0.66190044 0.25178127 1 41 Zn
0.43569232 0.66217373 0.25199332 2 42 O
0.74350775 0.32827177 0.25175196 1 43 Zn
0.93501648 0.32837025 0.25190865 2 44 O
0.24304053 0.32835059 0.25191370 1 45 Zn
0.43546268 0.32841704 0.25195796 2 46 O
0.74101310 0.99380067 0.25210975 1 47 Zn
0.93354167 0.99535257 0.25195619 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
0.66607369 0.32415607 0.44666002 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 0.4668 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7086 -92230.7367 -92230.7456 0.0306 -3.5190
Dipole moment in unit cell = 0.0000 0.0000 5.0423 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002430 Ry/Bohr/e
siesta: 2 -92231.5349 -92230.5761 -92230.5848 0.4362 -3.9800
Dipole moment in unit cell = 0.0000 0.0000 0.7450 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e
siesta: 3 -92230.6995 -92230.7326 -92230.7509 0.0159 -3.5225
Dipole moment in unit cell = 0.0000 0.0000 0.9071 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000437 Ry/Bohr/e
siesta: 4 -92230.6975 -92230.7294 -92230.7380 0.0143 -3.5264
Dipole moment in unit cell = 0.0000 0.0000 0.8829 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e
siesta: 5 -92230.6963 -92230.7261 -92230.7347 0.0131 -3.5225
Dipole moment in unit cell = 0.0000 0.0000 0.8090 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e
siesta: 6 -92230.6957 -92230.7139 -92230.7225 0.0087 -3.5102
Dipole moment in unit cell = 0.0000 0.0000 0.8665 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000418 Ry/Bohr/e
siesta: 7 -92230.6954 -92230.7010 -92230.7098 0.0046 -3.5171
Dipole moment in unit cell = 0.0000 0.0000 0.8297 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e
siesta: 8 -92230.6954 -92230.6980 -92230.7068 0.0024 -3.5191
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: 9 -92230.6952 -92230.6961 -92230.7049 0.0022 -3.5206
Dipole moment in unit cell = 0.0000 0.0000 0.8178 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e
siesta: 10 -92230.6952 -92230.6940 -92230.7027 0.0010 -3.5182
Dipole moment in unit cell = 0.0000 0.0000 0.8173 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e
siesta: 11 -92230.6951 -92230.6940 -92230.7027 0.0007 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 0.8238 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e
siesta: 12 -92230.6951 -92230.6940 -92230.7027 0.0003 -3.5177
Dipole moment in unit cell = 0.0000 0.0000 0.8259 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: E_KS(eV) = -92230.6944
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.335406 -4.585038 -1.446616
----------------------------------------
Max 1.386304
Res 0.348588 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.450763 constrained
Stress-tensor-Voigt (kbar): -24.12 -33.11 -16.23 -0.14 -0.37 1.10
(Free)E + p*V (eV/cell) -92184.2417
Target enthalpy (eV/cell) -92230.7031
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 0.469 0.212 1.978 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
2 11.217 0.459 0.217 1.979 1.980 1.973 1.977 1.971 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.222
3 11.260 0.493 0.214 1.977 1.983 1.972 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.230
4 11.282 0.537 0.198 1.981 1.970 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.237 0.194 0.207
5 11.226 0.470 0.211 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.179 0.226
6 11.215 0.460 0.214 1.979 1.979 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
15 11.221 0.386 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.222
17 11.217 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 0.221
19 11.200 0.386 0.220 1.983 1.974 1.974 1.981 1.975 0.003
0.007 0.007 0.005 0.005 0.220 0.238 0.221
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 0.245 0.244 0.223
23 11.195 0.383 0.220 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.007 0.005 0.006 0.219 0.237 0.220
25 11.189 0.367 0.226 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
26 11.200 0.370 0.224 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.200 0.374 0.222 1.981 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 11.201 0.369 0.226 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
29 11.190 0.367 0.226 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.200 0.367 0.227 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.204 0.395 0.207 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.226
41 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.190 0.377 0.216 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.202 0.393 0.207 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
49 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 0.228 0.225
50 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 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 0.228 0.225
52 11.168 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 0.228 0.226
53 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 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 0.229 0.228 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 0.228 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 0.228 0.229
67 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
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 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
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 11.209 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 0.479 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 6.786 1.895 -0.051 1.706 1.844 1.663 -0.086 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.776 1.888 -0.047 1.705 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.783 1.855 -0.037 1.749 1.808 1.678 -0.095 -0.114 -0.089
0.006 0.003 0.008 0.005 0.006
10 6.773 1.898 -0.053 1.706 1.866 1.622 -0.085 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.786 1.891 -0.050 1.700 1.854 1.664 -0.086 -0.139 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.776 1.888 -0.047 1.705 1.843 1.650 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.816 1.873 -0.051 1.731 1.725 1.814 -0.096 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.724 1.755 1.785 -0.095 -0.104 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.811 1.871 -0.049 1.733 1.737 1.791 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.799 1.871 -0.048 1.728 1.755 1.764 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.816 1.873 -0.051 1.731 1.728 1.811 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.800 1.870 -0.048 1.728 1.756 1.765 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.797 1.863 -0.043 1.761 1.731 1.761 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.806 1.861 -0.043 1.767 1.744 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.773 1.729 1.771 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.773 1.732 1.771 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.826 1.859 -0.045 1.761 1.759 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.824 1.858 -0.044 1.760 1.760 1.772 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.825 1.859 -0.045 1.761 1.759 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.104 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.827 1.859 -0.045 1.759 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.824 1.858 -0.044 1.760 1.760 1.772 -0.103 -0.106 -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 6.832 1.857 -0.045 1.768 1.754 1.782 -0.106 -0.106 -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 6.832 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
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 6.843 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
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 6.843 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
72 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
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 6.777 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 -0.084 -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 1.656 0.010 0.114 0.393 0.147 0.012 0.022 0.021
0.006 0.046 0.052 0.054 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 902 MB
siesta: ==============================
Begin CG move = 44
==============================
outcoor: Atomic coordinates (fractional):
1.00532460 0.66153828 0.37376354 1 1 Zn
0.50621008 0.66273779 0.37680588 1 2 Zn
1.02179750 0.32845222 0.37337170 1 3 Zn
0.46538020 0.32822398 0.38034378 1 4 Zn
1.00499819 0.99493805 0.37367504 1 5 Zn
0.50561090 0.99385539 0.37705187 1 6 Zn
0.68587800 0.66020020 0.38966673 2 7 O
0.18455489 0.66364871 0.38702915 2 8 O
0.67125734 0.33089445 0.38756638 2 9 O
0.20342057 0.32843254 0.38449137 2 10 O
0.68643768 1.00065788 0.38830141 2 11 O
0.18441722 0.99305079 0.38691531 2 12 O
0.23668850 0.15300100 0.35224032 1 13 Zn
0.43332200 0.15773863 0.34911849 2 14 O
0.73542032 0.82889811 0.35603872 1 15 Zn
0.92823607 0.82812680 0.34903530 2 16 O
0.23666440 0.82828968 0.35300234 1 17 Zn
0.43279454 0.82839535 0.35018747 2 18 O
0.73593986 0.50414344 0.35222412 1 19 Zn
0.93031144 0.49104168 0.35002352 2 20 O
0.23681893 0.50367997 0.35227767 1 21 Zn
0.43320760 0.49907050 0.34916883 2 22 O
0.73605134 0.15979746 0.35205337 1 23 Zn
0.93084069 0.16626058 0.35000451 2 24 O
0.49461917 0.16165084 0.28372192 1 25 Zn
0.99413657 0.82823137 0.28349901 1 26 Zn
0.49447661 0.82819583 0.28426793 1 27 Zn
0.99405472 0.49483428 0.28360786 1 28 Zn
0.49458225 0.49476536 0.28375812 1 29 Zn
0.99414930 0.16152450 0.28360188 1 30 Zn
0.18603346 0.16124017 0.28641724 2 31 O
0.68680672 0.82843772 0.28851183 2 32 O
0.18660604 0.82835054 0.28670398 2 33 O
0.68720579 0.49453984 0.28729150 2 34 O
0.18613734 0.49550317 0.28647862 2 35 O
0.68716938 0.16282203 0.28713707 2 36 O
0.24336702 0.99465488 0.25175550 1 37 Zn
0.43578516 0.99472551 0.25200469 2 38 O
0.74109327 0.66267558 0.25205862 1 39 Zn
0.93372555 0.66129394 0.25191108 2 40 O
0.24342054 0.66189715 0.25176895 1 41 Zn
0.43577718 0.66179333 0.25199243 2 42 O
0.74329635 0.32838623 0.25177971 1 43 Zn
0.93496009 0.32832212 0.25190121 2 44 O
0.24328683 0.32828173 0.25189630 1 45 Zn
0.43549593 0.32841429 0.25193978 2 46 O
0.74118517 0.99405448 0.25210680 1 47 Zn
0.93374738 0.99530099 0.25194172 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
0.66542907 0.32447467 0.44675225 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 1.0986 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000529 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7097 -92230.6637 -92230.6725 0.0321 -3.5364
Dipole moment in unit cell = -0.0000 -0.0000 -3.1948 D
Electric field for dipole correction = 0.000000 0.000000 0.001540 Ry/Bohr/e
siesta: 2 -92231.3658 -92230.6093 -92230.6189 0.1026 -3.7863
Dipole moment in unit cell = 0.0000 0.0000 0.6490 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e
siesta: 3 -92230.7040 -92230.6684 -92230.6771 0.0171 -3.5140
Dipole moment in unit cell = 0.0000 0.0000 0.7830 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: 4 -92230.7033 -92230.6678 -92230.6767 0.0175 -3.5191
Dipole moment in unit cell = 0.0000 0.0000 0.6495 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e
siesta: 5 -92230.7034 -92230.6740 -92230.6830 0.0141 -3.5180
Dipole moment in unit cell = 0.0000 0.0000 0.8152 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e
siesta: 6 -92230.7025 -92230.6822 -92230.6910 0.0096 -3.5305
Dipole moment in unit cell = 0.0000 0.0000 0.9194 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e
siesta: 7 -92230.7023 -92230.6863 -92230.6951 0.0076 -3.5326
Dipole moment in unit cell = 0.0000 0.0000 0.7855 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e
siesta: 8 -92230.7020 -92230.6966 -92230.7055 0.0020 -3.5213
Dipole moment in unit cell = 0.0000 0.0000 0.7749 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e
siesta: 9 -92230.7020 -92230.6968 -92230.7057 0.0019 -3.5205
Dipole moment in unit cell = 0.0000 0.0000 0.8031 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e
siesta: 10 -92230.7018 -92230.7004 -92230.7092 0.0010 -3.5226
Dipole moment in unit cell = 0.0000 0.0000 0.7996 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: 11 -92230.7017 -92230.7007 -92230.7096 0.0007 -3.5226
Dipole moment in unit cell = 0.0000 0.0000 0.7943 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000383 Ry/Bohr/e
siesta: 12 -92230.7018 -92230.7012 -92230.7101 0.0002 -3.5228
Dipole moment in unit cell = 0.0000 0.0000 0.7945 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000383 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7015
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.674451 -4.572086 -1.781521
----------------------------------------
Max 1.386968
Res 0.346134 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.208336 constrained
Stress-tensor-Voigt (kbar): -23.91 -33.05 -16.25 -0.11 -0.37 1.08
(Free)E + p*V (eV/cell) -92184.4086
Target enthalpy (eV/cell) -92230.7103
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 0.467 0.213 1.978 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
2 11.218 0.462 0.214 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.222
3 11.258 0.492 0.214 1.977 1.983 1.972 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.237 0.182 0.230
4 11.289 0.543 0.197 1.981 1.970 1.973 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.197 0.207
5 11.225 0.468 0.212 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.218 0.464 0.212 1.979 1.979 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.222
17 11.217 0.370 0.226 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.200 0.385 0.220 1.983 1.974 1.974 1.981 1.975 0.003
0.007 0.007 0.005 0.006 0.220 0.238 0.221
21 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
23 11.194 0.382 0.220 1.983 1.975 1.974 1.980 1.974 0.004
0.007 0.007 0.005 0.006 0.220 0.237 0.220
25 11.187 0.365 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
26 11.198 0.367 0.226 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.199 0.374 0.222 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.229
28 11.200 0.368 0.226 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
29 11.188 0.366 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
30 11.199 0.366 0.227 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.230
37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.203 0.393 0.207 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.226
41 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.191 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.196 0.385 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.202 0.393 0.207 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
49 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 0.228 0.225
50 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 0.228 0.225
51 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.168 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 0.228 0.226
53 11.169 0.325 0.245 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
54 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 0.228 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 0.229 0.228 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 0.228 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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 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 0.248 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 11.209 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 6.784 1.895 -0.051 1.705 1.844 1.663 -0.086 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.776 1.888 -0.047 1.706 1.843 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.781 1.854 -0.037 1.748 1.806 1.679 -0.095 -0.113 -0.089
0.006 0.003 0.008 0.005 0.006
10 6.773 1.897 -0.053 1.706 1.866 1.622 -0.085 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.785 1.891 -0.050 1.700 1.855 1.663 -0.085 -0.139 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.047 1.705 1.844 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.816 1.873 -0.051 1.733 1.723 1.813 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.725 1.754 1.786 -0.095 -0.104 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.871 -0.049 1.733 1.736 1.791 -0.095 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.800 1.870 -0.048 1.728 1.755 1.765 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.816 1.873 -0.051 1.732 1.725 1.812 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.800 1.870 -0.048 1.728 1.755 1.766 -0.094 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.797 1.863 -0.043 1.760 1.732 1.760 -0.102 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.806 1.861 -0.043 1.766 1.744 1.756 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.773 1.730 1.771 -0.106 -0.102 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.773 1.732 1.772 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.826 1.859 -0.045 1.761 1.760 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.825 1.858 -0.044 1.760 1.760 1.772 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.826 1.859 -0.045 1.761 1.760 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.825 1.858 -0.044 1.760 1.760 1.773 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.754 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
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 6.843 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
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 6.843 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
72 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
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 -0.101 -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 6.777 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 -0.084 -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 2.552 1.654 0.010 0.114 0.393 0.153 0.012 0.023 0.021
0.006 0.046 0.052 0.054 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 18. Mean atomic displacement = 0.0093
* Maximum dynamic memory allocated = 903 MB
siesta: ==============================
Begin CG move = 45
==============================
outcoor: Atomic coordinates (fractional):
1.00552147 0.66159248 0.37379224 1 1 Zn
0.50619432 0.66278543 0.37672218 1 2 Zn
1.02399518 0.32846763 0.37328428 1 3 Zn
0.46531873 0.32826464 0.37968316 1 4 Zn
1.00535549 0.99499630 0.37371588 1 5 Zn
0.50580932 0.99390074 0.37710482 1 6 Zn
0.68676727 0.65998976 0.38976031 2 7 O
0.18449325 0.66391499 0.38706094 2 8 O
0.67080605 0.33051990 0.38744674 2 9 O
0.20499401 0.32852512 0.38456453 2 10 O
0.68683572 1.00083319 0.38852811 2 11 O
0.18446905 0.99332394 0.38693758 2 12 O
0.23686795 0.15276894 0.35221079 1 13 Zn
0.43350585 0.15693471 0.34910637 2 14 O
0.73544192 0.82905638 0.35598411 1 15 Zn
0.92827482 0.82824249 0.34917697 2 16 O
0.23684097 0.82839776 0.35302987 1 17 Zn
0.43289587 0.82869375 0.35050495 2 18 O
0.73627373 0.50382002 0.35222470 1 19 Zn
0.93076219 0.49072750 0.35015465 2 20 O
0.23679806 0.50423548 0.35227862 1 21 Zn
0.43311902 0.49959349 0.34903794 2 22 O
0.73623925 0.15988227 0.35209990 1 23 Zn
0.93121885 0.16676328 0.35013806 2 24 O
0.49457414 0.16146597 0.28362337 1 25 Zn
0.99423263 0.82827146 0.28351786 1 26 Zn
0.49436199 0.82825105 0.28466393 1 27 Zn
0.99407235 0.49494228 0.28363361 1 28 Zn
0.49457637 0.49491618 0.28358423 1 29 Zn
0.99404237 0.16149267 0.28363811 1 30 Zn
0.18599023 0.16130737 0.28643421 2 31 O
0.68658328 0.82843406 0.28876075 2 32 O
0.18663171 0.82845282 0.28677133 2 33 O
0.68724386 0.49444406 0.28727747 2 34 O
0.18608639 0.49556399 0.28653575 2 35 O
0.68709256 0.16273942 0.28700702 2 36 O
0.24321538 0.99473597 0.25178560 1 37 Zn
0.43578452 0.99435748 0.25204621 2 38 O
0.74078152 0.66286017 0.25206731 1 39 Zn
0.93370416 0.66144685 0.25197131 2 40 O
0.24320249 0.66189018 0.25180268 1 41 Zn
0.43581723 0.66220966 0.25204985 2 42 O
0.74350829 0.32834999 0.25174120 1 43 Zn
0.93517733 0.32833065 0.25191627 2 44 O
0.24292604 0.32836467 0.25192183 1 45 Zn
0.43556442 0.32833641 0.25202465 2 46 O
0.74084494 0.99387154 0.25207635 1 47 Zn
0.93369373 0.99523183 0.25198741 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
0.66628694 0.32403147 0.44668072 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 0.5780 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7142 -92230.7105 -92230.7194 0.0235 -3.5180
Dipole moment in unit cell = 0.0000 0.0000 3.6583 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001763 Ry/Bohr/e
siesta: 2 -92231.0362 -92230.6517 -92230.6603 0.1641 -3.8578
Dipole moment in unit cell = 0.0000 0.0000 0.9428 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e
siesta: 3 -92230.7092 -92230.7090 -92230.7337 0.0141 -3.5276
Dipole moment in unit cell = 0.0000 0.0000 0.9196 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e
siesta: 4 -92230.7090 -92230.7091 -92230.7179 0.0141 -3.5265
Dipole moment in unit cell = 0.0000 0.0000 0.8326 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e
siesta: 5 -92230.7085 -92230.7078 -92230.7166 0.0079 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.7882 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000380 Ry/Bohr/e
siesta: 6 -92230.7085 -92230.7081 -92230.7170 0.0080 -3.5120
Dipole moment in unit cell = 0.0000 0.0000 0.9129 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e
siesta: 7 -92230.7084 -92230.7068 -92230.7156 0.0083 -3.5216
Dipole moment in unit cell = 0.0000 0.0000 0.8208 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e
siesta: 8 -92230.7082 -92230.7070 -92230.7159 0.0019 -3.5201
Dipole moment in unit cell = 0.0000 0.0000 0.8066 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: 9 -92230.7081 -92230.7073 -92230.7161 0.0008 -3.5189
Dipole moment in unit cell = 0.0000 0.0000 0.8063 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: 10 -92230.7081 -92230.7074 -92230.7161 0.0008 -3.5189
Dipole moment in unit cell = 0.0000 0.0000 0.8111 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e
siesta: 11 -92230.7080 -92230.7075 -92230.7163 0.0002 -3.5185
Dipole moment in unit cell = 0.0000 0.0000 0.8123 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7076
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.433271 -4.637156 -1.400606
----------------------------------------
Max 1.386469
Res 0.346254 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.196683 constrained
Stress-tensor-Voigt (kbar): -23.83 -33.21 -16.18 -0.10 -0.36 1.09
(Free)E + p*V (eV/cell) -92184.4069
Target enthalpy (eV/cell) -92230.7163
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 0.467 0.213 1.978 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.219 0.464 0.214 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.222
3 11.260 0.493 0.214 1.977 1.983 1.972 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.281 0.537 0.198 1.981 1.970 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.237 0.194 0.208
5 11.225 0.468 0.212 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.216 0.461 0.214 1.979 1.979 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.214 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.222
17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.201 0.387 0.219 1.983 1.974 1.974 1.981 1.975 0.003
0.007 0.007 0.005 0.006 0.221 0.238 0.221
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 0.245 0.244 0.223
23 11.196 0.385 0.219 1.983 1.975 1.974 1.980 1.974 0.004
0.007 0.007 0.005 0.006 0.220 0.237 0.220
25 11.188 0.365 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
26 11.199 0.368 0.226 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.199 0.373 0.223 1.981 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 11.200 0.369 0.226 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.189 0.366 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
30 11.199 0.367 0.226 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.229
37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.204 0.396 0.206 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.226
41 11.198 0.384 0.212 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.191 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.202 0.395 0.207 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
49 11.170 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 0.228 0.225
50 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 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 0.228 0.225
52 11.168 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 0.228 0.226
53 11.170 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 0.228 0.225
54 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 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 0.338 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 11.209 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 0.479 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 6.781 1.896 -0.051 1.703 1.843 1.662 -0.085 -0.138 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.706 1.843 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.782 1.854 -0.037 1.749 1.806 1.679 -0.095 -0.113 -0.089
0.006 0.003 0.008 0.005 0.006
10 6.773 1.898 -0.053 1.707 1.866 1.622 -0.085 -0.136 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.784 1.892 -0.050 1.700 1.852 1.663 -0.085 -0.139 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.706 1.844 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.817 1.873 -0.051 1.732 1.726 1.814 -0.096 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.049 1.724 1.754 1.786 -0.095 -0.104 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.733 1.738 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.798 1.871 -0.048 1.728 1.755 1.763 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.817 1.873 -0.051 1.731 1.727 1.813 -0.096 -0.100 -0.115
0.008 0.007 0.006 0.008 0.006
24 6.799 1.870 -0.048 1.728 1.755 1.764 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.768 1.743 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.762 1.731 1.761 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.806 1.861 -0.043 1.766 1.743 1.756 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.773 1.730 1.771 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.813 1.862 -0.044 1.772 1.732 1.771 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.826 1.859 -0.045 1.761 1.759 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.824 1.858 -0.044 1.759 1.760 1.772 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.825 1.859 -0.045 1.760 1.759 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.859 -0.045 1.759 1.762 1.775 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.825 1.858 -0.044 1.759 1.760 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.754 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
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 6.843 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
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 6.843 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
72 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
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 6.777 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 1.875 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 2.549 1.659 0.010 0.114 0.392 0.147 0.012 0.023 0.021
0.006 0.046 0.052 0.054 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 904 MB
siesta: ==============================
Begin CG move = 46
==============================
outcoor: Atomic coordinates (fractional):
1.00551252 0.66159002 0.37379093 1 1 Zn
0.50619504 0.66278326 0.37672599 1 2 Zn
1.02389525 0.32846693 0.37328825 1 3 Zn
0.46532153 0.32826279 0.37971320 1 4 Zn
1.00533924 0.99499365 0.37371402 1 5 Zn
0.50580030 0.99389868 0.37710242 1 6 Zn
0.68672683 0.65999933 0.38975606 2 7 O
0.18449605 0.66390288 0.38705950 2 8 O
0.67082657 0.33053693 0.38745218 2 9 O
0.20492246 0.32852091 0.38456120 2 10 O
0.68681762 1.00082522 0.38851780 2 11 O
0.18446670 0.99331152 0.38693657 2 12 O
0.23685979 0.15277949 0.35221213 1 13 Zn
0.43349749 0.15697127 0.34910692 2 14 O
0.73544093 0.82904919 0.35598659 1 15 Zn
0.92827306 0.82823723 0.34917053 2 16 O
0.23683294 0.82839284 0.35302862 1 17 Zn
0.43289126 0.82868018 0.35049051 2 18 O
0.73625854 0.50383473 0.35222467 1 19 Zn
0.93074169 0.49074179 0.35014868 2 20 O
0.23679901 0.50421022 0.35227858 1 21 Zn
0.43312305 0.49956971 0.34904389 2 22 O
0.73623070 0.15987841 0.35209778 1 23 Zn
0.93120165 0.16674042 0.35013199 2 24 O
0.49457619 0.16147438 0.28362785 1 25 Zn
0.99422826 0.82826964 0.28351700 1 26 Zn
0.49436720 0.82824854 0.28464592 1 27 Zn
0.99407155 0.49493737 0.28363244 1 28 Zn
0.49457664 0.49490932 0.28359214 1 29 Zn
0.99404723 0.16149412 0.28363646 1 30 Zn
0.18599219 0.16130432 0.28643343 2 31 O
0.68659345 0.82843422 0.28874943 2 32 O
0.18663054 0.82844817 0.28676826 2 33 O
0.68724213 0.49444842 0.28727811 2 34 O
0.18608871 0.49556123 0.28653315 2 35 O
0.68709606 0.16274318 0.28701293 2 36 O
0.24322228 0.99473228 0.25178423 1 37 Zn
0.43578455 0.99437422 0.25204432 2 38 O
0.74079570 0.66285178 0.25206692 1 39 Zn
0.93370513 0.66143990 0.25196857 2 40 O
0.24321240 0.66189050 0.25180115 1 41 Zn
0.43581541 0.66219073 0.25204724 2 42 O
0.74349865 0.32835164 0.25174295 1 43 Zn
0.93516745 0.32833026 0.25191558 2 44 O
0.24294244 0.32836090 0.25192067 1 45 Zn
0.43556131 0.32833996 0.25202079 2 46 O
0.74086041 0.99387986 0.25207774 1 47 Zn
0.93369617 0.99523498 0.25198533 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
0.66624793 0.32405162 0.44668397 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 0.8227 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 -92230.7080 -92230.7074 -92230.7161 0.0264 -3.5189
Dipole moment in unit cell = 0.0000 0.0000 0.6577 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: 2 -92230.7095 -92230.7082 -92230.7170 0.0089 -3.5140
Dipole moment in unit cell = 0.0000 0.0000 0.7277 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e
siesta: 3 -92230.7086 -92230.7080 -92230.7167 0.0092 -3.5160
Dipole moment in unit cell = 0.0000 0.0000 0.8078 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: 4 -92230.7081 -92230.7080 -92230.7168 0.0009 -3.5195
Dipole moment in unit cell = 0.0000 0.0000 0.8156 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e
siesta: 5 -92230.7081 -92230.7080 -92230.7167 0.0004 -3.5198
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: E_KS(eV) = -92230.7080
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.451870 -4.636707 -1.418803
----------------------------------------
Max 1.386855
Res 0.346214 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.188285 constrained
Stress-tensor-Voigt (kbar): -23.84 -33.21 -16.19 -0.10 -0.36 1.08
(Free)E + p*V (eV/cell) -92184.3877
Target enthalpy (eV/cell) -92230.7167
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 0.467 0.213 1.978 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.219 0.464 0.214 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.222
3 11.260 0.493 0.214 1.977 1.983 1.972 1.978 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.281 0.537 0.198 1.981 1.970 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.237 0.194 0.207
5 11.225 0.468 0.212 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.216 0.461 0.213 1.979 1.979 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.214 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.242 0.222
17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.201 0.387 0.219 1.983 1.974 1.974 1.981 1.975 0.003
0.007 0.007 0.005 0.006 0.221 0.238 0.221
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 0.245 0.244 0.223
23 11.196 0.385 0.219 1.983 1.975 1.974 1.980 1.974 0.004
0.007 0.007 0.005 0.006 0.220 0.237 0.220
25 11.188 0.365 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
26 11.199 0.368 0.226 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.199 0.373 0.223 1.981 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 11.200 0.369 0.226 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.189 0.366 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
30 11.199 0.367 0.226 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.229
37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.204 0.396 0.206 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.226
41 11.198 0.384 0.212 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.191 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.202 0.395 0.207 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
49 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 0.228 0.225
50 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 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 0.228 0.225
52 11.168 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 0.228 0.226
53 11.170 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 0.228 0.225
54 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.228 0.229
71 11.154 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 0.227 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 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 0.338 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 11.209 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 0.479 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 6.781 1.896 -0.051 1.703 1.843 1.662 -0.085 -0.138 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.706 1.843 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.782 1.854 -0.037 1.749 1.806 1.679 -0.095 -0.113 -0.089
0.006 0.003 0.008 0.005 0.006
10 6.773 1.898 -0.053 1.706 1.866 1.622 -0.085 -0.136 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.784 1.892 -0.050 1.700 1.852 1.663 -0.085 -0.139 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.705 1.844 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.817 1.873 -0.051 1.732 1.726 1.814 -0.096 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.049 1.724 1.754 1.786 -0.095 -0.104 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.733 1.738 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.798 1.871 -0.048 1.728 1.755 1.763 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.817 1.873 -0.051 1.731 1.727 1.813 -0.096 -0.100 -0.115
0.008 0.007 0.006 0.008 0.006
24 6.799 1.870 -0.048 1.728 1.755 1.764 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.762 1.731 1.761 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.806 1.861 -0.043 1.766 1.743 1.756 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.773 1.730 1.771 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.813 1.862 -0.044 1.772 1.732 1.771 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.826 1.859 -0.045 1.761 1.759 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.824 1.858 -0.044 1.759 1.760 1.772 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.825 1.859 -0.045 1.760 1.759 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.859 -0.045 1.759 1.762 1.775 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.825 1.858 -0.044 1.760 1.760 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.754 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.754 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
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 6.843 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
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 6.843 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
72 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
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 6.777 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 1.875 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 2.549 1.659 0.010 0.114 0.392 0.147 0.012 0.023 0.021
0.006 0.046 0.052 0.054 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 19. Mean atomic displacement = 0.0089
* Maximum dynamic memory allocated = 905 MB
siesta: ==============================
Begin CG move = 47
==============================
outcoor: Atomic coordinates (fractional):
1.00521023 0.66172865 0.37379844 1 1 Zn
0.50588191 0.66258030 0.37695968 1 2 Zn
1.02536263 0.32853188 0.37328652 1 3 Zn
0.46482185 0.32836362 0.37976316 1 4 Zn
1.00517335 0.99499592 0.37374473 1 5 Zn
0.50613445 0.99409820 0.37703657 1 6 Zn
0.68707682 0.65995714 0.38982911 2 7 O
0.18449018 0.66412389 0.38710045 2 8 O
0.66988288 0.33031143 0.38729228 2 9 O
0.20708462 0.32850982 0.38467839 2 10 O
0.68705076 1.00091201 0.38871787 2 11 O
0.18439722 0.99320451 0.38699659 2 12 O
0.23706369 0.15247950 0.35217608 1 13 Zn
0.43333508 0.15686883 0.34890503 2 14 O
0.73528346 0.82915273 0.35602306 1 15 Zn
0.92868121 0.82834227 0.34916261 2 16 O
0.23649974 0.82836612 0.35308173 1 17 Zn
0.43253378 0.82856255 0.35064465 2 18 O
0.73660019 0.50353696 0.35224357 1 19 Zn
0.93165335 0.49011683 0.35029333 2 20 O
0.23683099 0.50458521 0.35226500 1 21 Zn
0.43321259 0.49981917 0.34882728 2 22 O
0.73641195 0.16032459 0.35211112 1 23 Zn
0.93196398 0.16746443 0.35027344 2 24 O
0.49436075 0.16152110 0.28356821 1 25 Zn
0.99395165 0.82821545 0.28352618 1 26 Zn
0.49427377 0.82832440 0.28517006 1 27 Zn
0.99396073 0.49509504 0.28363758 1 28 Zn
0.49451293 0.49491810 0.28349388 1 29 Zn
0.99395949 0.16149127 0.28362219 1 30 Zn
0.18607680 0.16140685 0.28648215 2 31 O
0.68649144 0.82836390 0.28888062 2 32 O
0.18658081 0.82848983 0.28684447 2 33 O
0.68717993 0.49451501 0.28730681 2 34 O
0.18604427 0.49556660 0.28655353 2 35 O
0.68705676 0.16270811 0.28703202 2 36 O
0.24331330 0.99467956 0.25178365 1 37 Zn
0.43583179 0.99411622 0.25211689 2 38 O
0.74029516 0.66283109 0.25208884 1 39 Zn
0.93371703 0.66161443 0.25204219 2 40 O
0.24326031 0.66195900 0.25179103 1 41 Zn
0.43586424 0.66255892 0.25214276 2 42 O
0.74360024 0.32844866 0.25173987 1 43 Zn
0.93549605 0.32834466 0.25193198 2 44 O
0.24284833 0.32839466 0.25190576 1 45 Zn
0.43539245 0.32822054 0.25208398 2 46 O
0.74031897 0.99386763 0.25207681 1 47 Zn
0.93370312 0.99508862 0.25202618 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
0.66722023 0.32358627 0.44661680 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 0.8914 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7190 -92230.6407 -92230.6494 0.0098 -3.5211
Dipole moment in unit cell = 0.0000 0.0000 0.0440 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000021 Ry/Bohr/e
siesta: 2 -92230.7474 -92230.7124 -92230.7211 0.0241 -3.5051
Dipole moment in unit cell = 0.0000 0.0000 0.7781 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000375 Ry/Bohr/e
siesta: 3 -92230.7178 -92230.6523 -92230.6612 0.0066 -3.5169
Dipole moment in unit cell = 0.0000 0.0000 0.7225 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e
siesta: 4 -92230.7176 -92230.6645 -92230.6732 0.0049 -3.5156
Dipole moment in unit cell = 0.0000 0.0000 0.7906 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000381 Ry/Bohr/e
siesta: 5 -92230.7173 -92230.6844 -92230.6931 0.0033 -3.5200
Dipole moment in unit cell = 0.0000 0.0000 0.7203 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000347 Ry/Bohr/e
siesta: 6 -92230.7174 -92230.6947 -92230.7035 0.0030 -3.5167
Dipole moment in unit cell = 0.0000 0.0000 0.8041 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e
siesta: 7 -92230.7170 -92230.7089 -92230.7176 0.0016 -3.5205
Dipole moment in unit cell = 0.0000 0.0000 0.8126 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: 8 -92230.7168 -92230.7149 -92230.7236 0.0005 -3.5189
Dipole moment in unit cell = 0.0000 0.0000 0.8059 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7156
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.396263 -4.718132 -1.259675
----------------------------------------
Max 1.386998
Res 0.346235 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.170146 constrained
Stress-tensor-Voigt (kbar): -23.30 -33.14 -16.13 -0.09 -0.36 1.13
(Free)E + p*V (eV/cell) -92184.8184
Target enthalpy (eV/cell) -92230.7243
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 0.467 0.213 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
2 11.221 0.466 0.212 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.177 0.222
3 11.260 0.493 0.214 1.977 1.983 1.972 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.280 0.537 0.196 1.981 1.971 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.237 0.193 0.208
5 11.225 0.468 0.212 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.218 0.463 0.213 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.214 0.345 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.224 0.389 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.222
17 11.215 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.203 0.391 0.218 1.983 1.974 1.974 1.981 1.975 0.003
0.007 0.007 0.005 0.006 0.221 0.238 0.221
21 11.215 0.345 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.388 0.218 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.007 0.005 0.006 0.220 0.237 0.220
25 11.186 0.363 0.228 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
26 11.197 0.366 0.226 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.199 0.372 0.223 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.234 0.227 0.229
28 11.200 0.369 0.226 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
29 11.187 0.364 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
30 11.200 0.368 0.226 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.198 0.385 0.212 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.204 0.397 0.206 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.226
41 11.199 0.385 0.212 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.192 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.231 0.225
45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.203 0.396 0.206 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.225
49 11.170 0.327 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 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 0.228 0.225
51 11.170 0.327 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.168 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 0.228 0.226
53 11.170 0.327 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 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 0.229 0.228 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 0.228 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 0.228 0.229
67 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
69 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 0.228 0.229
71 11.154 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
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 0.249 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 0.338 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 1.981 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 11.208 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 11.209 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 0.479 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 6.780 1.896 -0.051 1.702 1.843 1.661 -0.085 -0.138 -0.080
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.705 1.843 1.652 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.782 1.854 -0.037 1.750 1.805 1.679 -0.096 -0.112 -0.089
0.006 0.003 0.008 0.005 0.006
10 6.772 1.899 -0.054 1.707 1.866 1.620 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.699 1.851 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.705 1.843 1.652 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.733 1.726 1.814 -0.096 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.723 1.754 1.788 -0.095 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.734 1.737 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.798 1.871 -0.048 1.728 1.755 1.762 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.817 1.873 -0.051 1.732 1.726 1.813 -0.096 -0.100 -0.115
0.008 0.007 0.006 0.008 0.006
24 6.798 1.870 -0.048 1.727 1.755 1.763 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.768 1.743 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.762 1.730 1.761 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.766 1.743 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.773 1.729 1.771 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.813 1.862 -0.044 1.772 1.732 1.771 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.825 1.859 -0.045 1.761 1.759 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.824 1.858 -0.044 1.759 1.759 1.773 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.825 1.859 -0.045 1.761 1.759 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.759 1.763 1.775 -0.102 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.824 1.858 -0.044 1.759 1.759 1.773 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 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
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 6.843 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
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 6.842 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
72 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
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 2.549 1.662 0.010 0.114 0.392 0.146 0.012 0.023 0.020
0.006 0.046 0.052 0.053 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 906 MB
siesta: ==============================
Begin CG move = 48
==============================
outcoor: Atomic coordinates (fractional):
1.00472657 0.66195046 0.37381045 1 1 Zn
0.50538090 0.66225557 0.37733359 1 2 Zn
1.02771043 0.32863579 0.37328374 1 3 Zn
0.46402238 0.32852496 0.37984309 1 4 Zn
1.00490792 0.99499956 0.37379385 1 5 Zn
0.50666909 0.99441743 0.37693121 1 6 Zn
0.68763680 0.65988964 0.38994601 2 7 O
0.18448079 0.66447749 0.38716598 2 8 O
0.66837296 0.32995062 0.38703643 2 9 O
0.21054406 0.32849206 0.38486589 2 10 O
0.68742379 1.00105087 0.38903798 2 11 O
0.18428605 0.99303329 0.38709261 2 12 O
0.23738992 0.15199951 0.35211840 1 13 Zn
0.43307523 0.15670493 0.34858202 2 14 O
0.73503150 0.82931840 0.35608140 1 15 Zn
0.92933425 0.82851033 0.34914995 2 16 O
0.23596663 0.82832335 0.35316671 1 17 Zn
0.43196181 0.82837434 0.35089128 2 18 O
0.73714683 0.50306052 0.35227380 1 19 Zn
0.93311201 0.48911690 0.35052476 2 20 O
0.23688217 0.50518519 0.35224328 1 21 Zn
0.43335585 0.50021830 0.34848072 2 22 O
0.73670195 0.16103846 0.35213247 1 23 Zn
0.93318370 0.16862285 0.35049975 2 24 O
0.49401605 0.16159585 0.28347279 1 25 Zn
0.99350906 0.82812875 0.28354086 1 26 Zn
0.49412428 0.82844578 0.28600867 1 27 Zn
0.99378341 0.49534730 0.28364582 1 28 Zn
0.49441101 0.49493214 0.28333667 1 29 Zn
0.99381910 0.16148671 0.28359936 1 30 Zn
0.18621217 0.16157090 0.28656010 2 31 O
0.68632822 0.82825139 0.28909052 2 32 O
0.18650125 0.82855648 0.28696639 2 33 O
0.68708042 0.49462156 0.28735273 2 34 O
0.18597316 0.49557521 0.28658614 2 35 O
0.68699388 0.16265200 0.28706256 2 36 O
0.24345894 0.99459520 0.25178272 1 37 Zn
0.43590738 0.99370343 0.25223300 2 38 O
0.73949428 0.66279799 0.25212393 1 39 Zn
0.93373608 0.66189367 0.25215998 2 40 O
0.24333696 0.66206860 0.25177484 1 41 Zn
0.43594236 0.66314803 0.25229560 2 42 O
0.74376278 0.32860390 0.25173492 1 43 Zn
0.93602182 0.32836769 0.25195822 2 44 O
0.24269774 0.32844868 0.25188191 1 45 Zn
0.43512228 0.32802948 0.25218507 2 46 O
0.73945266 0.99384806 0.25207533 1 47 Zn
0.93371423 0.99485444 0.25209153 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
0.66877590 0.32284172 0.44650934 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 0.9571 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7165 -92230.5889 -92230.5977 0.0187 -3.5239
Dipole moment in unit cell = -0.0000 -0.0000 -0.6566 D
Electric field for dipole correction = 0.000000 0.000000 0.000316 Ry/Bohr/e
siesta: 2 -92230.8175 -92230.6954 -92230.7041 0.0442 -3.5255
Dipole moment in unit cell = 0.0000 0.0000 0.7609 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000367 Ry/Bohr/e
siesta: 3 -92230.7133 -92230.6060 -92230.6148 0.0152 -3.5165
Dipole moment in unit cell = 0.0000 0.0000 0.6992 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e
siesta: 4 -92230.7129 -92230.6156 -92230.6243 0.0134 -3.5149
Dipole moment in unit cell = 0.0000 0.0000 0.7888 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000380 Ry/Bohr/e
siesta: 5 -92230.7124 -92230.6637 -92230.6724 0.0067 -3.5226
Dipole moment in unit cell = 0.0000 0.0000 0.7127 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 6 -92230.7125 -92230.6650 -92230.6738 0.0062 -3.5191
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: 7 -92230.7115 -92230.7000 -92230.7088 0.0031 -3.5219
Dipole moment in unit cell = 0.0000 0.0000 0.7971 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e
siesta: 8 -92230.7115 -92230.7010 -92230.7097 0.0025 -3.5220
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: 9 -92230.7111 -92230.7090 -92230.7178 0.0007 -3.5191
Dipole moment in unit cell = 0.0000 0.0000 0.7980 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: 10 -92230.7111 -92230.7095 -92230.7182 0.0006 -3.5192
Dipole moment in unit cell = 0.0000 0.0000 0.7980 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: 11 -92230.7110 -92230.7102 -92230.7190 0.0003 -3.5202
Dipole moment in unit cell = 0.0000 0.0000 0.8010 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7106
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.389905 -4.866508 -1.171769
----------------------------------------
Max 1.386775
Res 0.348810 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.212397 constrained
Stress-tensor-Voigt (kbar): -22.43 -33.08 -16.07 -0.07 -0.36 1.19
(Free)E + p*V (eV/cell) -92185.4459
Target enthalpy (eV/cell) -92230.7193
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 0.467 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
2 11.223 0.471 0.210 1.979 1.979 1.975 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.176 0.222
3 11.262 0.494 0.214 1.976 1.983 1.972 1.977 1.971 0.007
0.003 0.002 0.004 0.008 0.239 0.181 0.230
4 11.278 0.538 0.193 1.981 1.971 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.237 0.192 0.209
5 11.224 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.221 0.466 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.223
13 11.213 0.343 0.247 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.224
15 11.226 0.392 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.222
17 11.214 0.364 0.230 1.983 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.243 0.244 0.220
19 11.206 0.397 0.215 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.221 0.238 0.220
21 11.216 0.345 0.247 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.201 0.392 0.216 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.008 0.005 0.006 0.220 0.237 0.220
25 11.185 0.359 0.230 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.225 0.225
26 11.195 0.363 0.228 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.198 0.371 0.223 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.227 0.229
28 11.200 0.369 0.226 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
29 11.186 0.362 0.229 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.233 0.225 0.225
30 11.200 0.370 0.225 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
37 11.199 0.386 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.205 0.398 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.225
41 11.200 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.195 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.231 0.225
45 11.196 0.385 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 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 0.227 0.231 0.225
49 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 0.229 0.225
50 11.170 0.329 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
52 11.168 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 0.228 0.226
53 11.171 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.170 0.328 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 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 0.229 0.228 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 0.228 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 0.228 0.229
67 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 0.230
69 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 0.228 0.229
71 11.154 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
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 0.249 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 0.479 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 11.209 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 0.479 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 6.777 1.897 -0.051 1.700 1.843 1.659 -0.084 -0.138 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.778 1.888 -0.048 1.704 1.843 1.654 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.782 1.854 -0.037 1.751 1.804 1.679 -0.096 -0.112 -0.089
0.006 0.003 0.008 0.005 0.006
10 6.770 1.901 -0.054 1.707 1.866 1.617 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.779 1.895 -0.050 1.699 1.848 1.659 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.047 1.705 1.843 1.652 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.735 1.725 1.813 -0.097 -0.100 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.814 1.871 -0.050 1.721 1.754 1.791 -0.094 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.813 1.871 -0.050 1.736 1.736 1.792 -0.096 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.726 1.755 1.762 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.817 1.873 -0.051 1.734 1.724 1.814 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.796 1.871 -0.047 1.726 1.755 1.762 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.768 1.742 1.760 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.763 1.729 1.762 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.804 1.861 -0.043 1.766 1.741 1.757 -0.104 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.811 1.862 -0.044 1.772 1.729 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.741 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.812 1.862 -0.044 1.771 1.730 1.772 -0.105 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.824 1.859 -0.044 1.762 1.757 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.823 1.858 -0.044 1.757 1.759 1.774 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.823 1.859 -0.044 1.761 1.758 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.758 1.765 1.775 -0.102 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.822 1.858 -0.044 1.757 1.758 1.773 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.769 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.858 -0.045 1.769 1.753 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 1.767 1.780 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 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.767 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
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 6.842 1.859 -0.048 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 1.780 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 2.549 1.666 0.010 0.115 0.391 0.143 0.011 0.023 0.019
0.006 0.046 0.052 0.052 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 906 MB
siesta: ==============================
Begin CG move = 49
==============================
outcoor: Atomic coordinates (fractional):
1.00508298 0.66178700 0.37380160 1 1 Zn
0.50575010 0.66249487 0.37705805 1 2 Zn
1.02598030 0.32855922 0.37328579 1 3 Zn
0.46461152 0.32840607 0.37978419 1 4 Zn
1.00510352 0.99499688 0.37375765 1 5 Zn
0.50627511 0.99418218 0.37700885 1 6 Zn
0.68722414 0.65993938 0.38985987 2 7 O
0.18448771 0.66421692 0.38711769 2 8 O
0.66948564 0.33021650 0.38722497 2 9 O
0.20799475 0.32850515 0.38472772 2 10 O
0.68714890 1.00094854 0.38880209 2 11 O
0.18436797 0.99315946 0.38702185 2 12 O
0.23714952 0.15235322 0.35216091 1 13 Zn
0.43326672 0.15682571 0.34882005 2 14 O
0.73521717 0.82919632 0.35603841 1 15 Zn
0.92885302 0.82838648 0.34915928 2 16 O
0.23635949 0.82835486 0.35310409 1 17 Zn
0.43238330 0.82851304 0.35070954 2 18 O
0.73674401 0.50341161 0.35225152 1 19 Zn
0.93203711 0.48985376 0.35035421 2 20 O
0.23684446 0.50474306 0.35225929 1 21 Zn
0.43325028 0.49992417 0.34873611 2 22 O
0.73648825 0.16051240 0.35211674 1 23 Zn
0.93228487 0.16776919 0.35033298 2 24 O
0.49427006 0.16154077 0.28354311 1 25 Zn
0.99383521 0.82819264 0.28353004 1 26 Zn
0.49423444 0.82835634 0.28539068 1 27 Zn
0.99391408 0.49516140 0.28363975 1 28 Zn
0.49448612 0.49492179 0.28345252 1 29 Zn
0.99392256 0.16149007 0.28361619 1 30 Zn
0.18611242 0.16145001 0.28650266 2 31 O
0.68644850 0.82833430 0.28893584 2 32 O
0.18655988 0.82850737 0.28687654 2 33 O
0.68715375 0.49454304 0.28731889 2 34 O
0.18602556 0.49556887 0.28656211 2 35 O
0.68704022 0.16269335 0.28704006 2 36 O
0.24335162 0.99465737 0.25178340 1 37 Zn
0.43585168 0.99400762 0.25214743 2 38 O
0.74008446 0.66282238 0.25209807 1 39 Zn
0.93372204 0.66168789 0.25207318 2 40 O
0.24328048 0.66198784 0.25178677 1 41 Zn
0.43588479 0.66271391 0.25218297 2 42 O
0.74364300 0.32848950 0.25173857 1 43 Zn
0.93563438 0.32835071 0.25193889 2 44 O
0.24280871 0.32840887 0.25189949 1 45 Zn
0.43532138 0.32817027 0.25211057 2 46 O
0.74009105 0.99386248 0.25207642 1 47 Zn
0.93370604 0.99502701 0.25204337 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
0.66762950 0.32339039 0.44658853 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 0.7360 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7209 -92230.8010 -92230.8098 0.0259 -3.5189
Dipole moment in unit cell = 0.0000 0.0000 1.2838 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000619 Ry/Bohr/e
siesta: 2 -92230.7348 -92230.7110 -92230.7197 0.0203 -3.5406
Dipole moment in unit cell = 0.0000 0.0000 0.9568 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e
siesta: 3 -92230.7188 -92230.7636 -92230.7723 0.0146 -3.5262
Dipole moment in unit cell = 0.0000 0.0000 0.7734 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e
siesta: 4 -92230.7184 -92230.7518 -92230.7605 0.0108 -3.5170
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: 5 -92230.7192 -92230.7385 -92230.7472 0.0085 -3.5158
Dipole moment in unit cell = 0.0000 0.0000 0.7831 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: 6 -92230.7181 -92230.7208 -92230.7295 0.0031 -3.5166
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: 7 -92230.7180 -92230.7199 -92230.7286 0.0023 -3.5179
Dipole moment in unit cell = 0.0000 0.0000 0.7992 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: 8 -92230.7177 -92230.7172 -92230.7259 0.0006 -3.5202
Dipole moment in unit cell = 0.0000 0.0000 0.8015 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 9 -92230.7177 -92230.7171 -92230.7259 0.0005 -3.5203
Dipole moment in unit cell = 0.0000 0.0000 0.8016 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 10 -92230.7177 -92230.7172 -92230.7260 0.0002 -3.5194
Dipole moment in unit cell = 0.0000 0.0000 0.8001 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7173
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.353193 -4.743477 -1.192868
----------------------------------------
Max 1.386920
Res 0.346646 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.185649 constrained
Stress-tensor-Voigt (kbar): -23.09 -33.14 -16.11 -0.09 -0.35 1.14
(Free)E + p*V (eV/cell) -92184.9719
Target enthalpy (eV/cell) -92230.7260
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 0.467 0.213 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
2 11.221 0.468 0.212 1.979 1.979 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.177 0.222
3 11.261 0.493 0.214 1.977 1.983 1.972 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.279 0.538 0.195 1.981 1.971 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.237 0.193 0.208
5 11.225 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.219 0.464 0.213 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.223
13 11.214 0.344 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.225 0.390 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.242 0.222
17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.204 0.393 0.217 1.983 1.974 1.974 1.981 1.975 0.003
0.007 0.008 0.006 0.006 0.221 0.238 0.220
21 11.215 0.345 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.199 0.389 0.217 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.008 0.005 0.006 0.220 0.237 0.220
25 11.186 0.362 0.229 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.226
26 11.197 0.365 0.227 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.230
27 11.199 0.372 0.223 1.981 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.234 0.227 0.229
28 11.200 0.369 0.226 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
29 11.187 0.363 0.228 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.224 0.225
30 11.200 0.369 0.226 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.230
37 11.198 0.385 0.212 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.205 0.397 0.206 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.226
41 11.199 0.386 0.212 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.193 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.231 0.225
45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.204 0.397 0.205 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.225
49 11.170 0.327 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 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 0.228 0.225
51 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 0.228 0.225
52 11.168 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 0.228 0.226
53 11.171 0.327 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 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 0.228 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 0.229 0.228 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 0.228 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 0.228 0.229
67 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 0.230
69 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 0.228 0.229
71 11.154 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
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 0.249 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 0.338 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 11.209 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 0.479 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 6.779 1.896 -0.051 1.702 1.843 1.660 -0.085 -0.138 -0.080
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.705 1.843 1.653 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.782 1.854 -0.037 1.750 1.805 1.679 -0.096 -0.112 -0.089
0.006 0.003 0.008 0.005 0.006
10 6.771 1.899 -0.054 1.707 1.866 1.620 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.781 1.894 -0.050 1.699 1.850 1.661 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.047 1.705 1.843 1.652 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.722 1.754 1.789 -0.095 -0.103 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.812 1.871 -0.049 1.734 1.737 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 1.727 1.755 1.762 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.817 1.873 -0.051 1.733 1.725 1.813 -0.096 -0.100 -0.115
0.008 0.007 0.006 0.008 0.006
24 6.797 1.870 -0.048 1.727 1.755 1.763 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.762 1.730 1.761 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.766 1.742 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.811 1.862 -0.044 1.772 1.729 1.772 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.812 1.862 -0.044 1.771 1.731 1.772 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.825 1.859 -0.045 1.761 1.758 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.824 1.858 -0.044 1.758 1.759 1.773 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.824 1.859 -0.045 1.761 1.758 1.772 -0.103 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.759 1.764 1.775 -0.102 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.823 1.858 -0.044 1.758 1.759 1.773 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.769 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.768 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.780 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 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.767 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
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 6.842 1.859 -0.048 1.767 1.780 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 1.780 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 2.549 1.663 0.010 0.115 0.392 0.145 0.011 0.023 0.020
0.006 0.046 0.052 0.053 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 20. Mean atomic displacement = 0.0127
* Maximum dynamic memory allocated = 907 MB
siesta: ==============================
Begin CG move = 50
==============================
outcoor: Atomic coordinates (fractional):
1.00529939 0.66157507 0.37388569 1 1 Zn
0.50618899 0.66209127 0.37729701 1 2 Zn
1.02670523 0.32844377 0.37351569 1 3 Zn
0.46368633 0.32842690 0.38011440 1 4 Zn
1.00505047 0.99532873 0.37381651 1 5 Zn
0.50636717 0.99450763 0.37686744 1 6 Zn
0.68672529 0.65975093 0.38982192 2 7 O
0.18404932 0.66406987 0.38721506 2 8 O
0.66779054 0.33026036 0.38720373 2 9 O
0.21043440 0.32847954 0.38486756 2 10 O
0.68742550 1.00149516 0.38893977 2 11 O
0.18401846 0.99306506 0.38712254 2 12 O
0.23714162 0.15185053 0.35219349 1 13 Zn
0.43333490 0.15723367 0.34864467 2 14 O
0.73566754 0.82914418 0.35617724 1 15 Zn
0.92877740 0.82849413 0.34904075 2 16 O
0.23579009 0.82847954 0.35311842 1 17 Zn
0.43192973 0.82823234 0.35106567 2 18 O
0.73699405 0.50354194 0.35230166 1 19 Zn
0.93314421 0.48900823 0.35056813 2 20 O
0.23700978 0.50483055 0.35221478 1 21 Zn
0.43358648 0.49995739 0.34861671 2 22 O
0.73694482 0.16052258 0.35212075 1 23 Zn
0.93311179 0.16866758 0.35055518 2 24 O
0.49440126 0.16147662 0.28353320 1 25 Zn
0.99412273 0.82832770 0.28357207 1 26 Zn
0.49398741 0.82832815 0.28650853 1 27 Zn
0.99405214 0.49525834 0.28364738 1 28 Zn
0.49445272 0.49486221 0.28344876 1 29 Zn
0.99413868 0.16132203 0.28362397 1 30 Zn
0.18610717 0.16145963 0.28650013 2 31 O
0.68655622 0.82833386 0.28899955 2 32 O
0.18633476 0.82848198 0.28689496 2 33 O
0.68726533 0.49452952 0.28740305 2 34 O
0.18592687 0.49561527 0.28652620 2 35 O
0.68712304 0.16286020 0.28717939 2 36 O
0.24352289 0.99455426 0.25182226 1 37 Zn
0.43615537 0.99356211 0.25222524 2 38 O
0.73896799 0.66282010 0.25213220 1 39 Zn
0.93318532 0.66159713 0.25204688 2 40 O
0.24353488 0.66217820 0.25182691 1 41 Zn
0.43612736 0.66327022 0.25225983 2 42 O
0.74378139 0.32854428 0.25179285 1 43 Zn
0.93568694 0.32848077 0.25193186 2 44 O
0.24275804 0.32840658 0.25191433 1 45 Zn
0.43503335 0.32825383 0.25198067 2 46 O
0.73896142 0.99385957 0.25215976 1 47 Zn
0.93323310 0.99508341 0.25203336 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
0.66913145 0.32267254 0.44639006 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 1.0456 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000504 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7291 -92230.6439 -92230.6526 0.0195 -3.5281
Dipole moment in unit cell = -0.0000 -0.0000 -1.1877 D
Electric field for dipole correction = 0.000000 0.000000 0.000572 Ry/Bohr/e
siesta: 2 -92230.9190 -92230.6995 -92230.7081 0.0521 -3.5578
Dipole moment in unit cell = 0.0000 0.0000 0.7981 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: 3 -92230.7258 -92230.6545 -92230.6632 0.0168 -3.5169
Dipole moment in unit cell = 0.0000 0.0000 0.7537 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 4 -92230.7255 -92230.6574 -92230.6660 0.0160 -3.5153
Dipole moment in unit cell = 0.0000 0.0000 0.8567 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e
siesta: 5 -92230.7245 -92230.6919 -92230.7005 0.0101 -3.5232
Dipole moment in unit cell = 0.0000 0.0000 0.8075 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: 6 -92230.7245 -92230.6921 -92230.7008 0.0076 -3.5208
Dipole moment in unit cell = 0.0000 0.0000 0.8385 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e
siesta: 7 -92230.7239 -92230.7112 -92230.7200 0.0068 -3.5234
Dipole moment in unit cell = 0.0000 0.0000 0.8229 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e
siesta: 8 -92230.7237 -92230.7167 -92230.7254 0.0027 -3.5227
Dipole moment in unit cell = 0.0000 0.0000 0.8228 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e
siesta: 9 -92230.7234 -92230.7213 -92230.7299 0.0009 -3.5198
Dipole moment in unit cell = 0.0000 0.0000 0.8212 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e
siesta: 10 -92230.7234 -92230.7215 -92230.7302 0.0009 -3.5197
Dipole moment in unit cell = 0.0000 0.0000 0.8274 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e
siesta: 11 -92230.7234 -92230.7226 -92230.7312 0.0004 -3.5207
Dipole moment in unit cell = 0.0000 0.0000 0.8290 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7227
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.879310 -4.726992 -1.626925
----------------------------------------
Max 1.387589
Res 0.347345 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.253021 constrained
Stress-tensor-Voigt (kbar): -22.94 -32.80 -16.11 -0.12 -0.39 1.24
(Free)E + p*V (eV/cell) -92185.2876
Target enthalpy (eV/cell) -92230.7314
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 0.468 0.213 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.219 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.177 0.222
3 11.262 0.495 0.214 1.976 1.983 1.972 1.977 1.971 0.007
0.003 0.002 0.004 0.008 0.239 0.181 0.230
4 11.277 0.536 0.193 1.981 1.971 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.192 0.209
5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.222 0.467 0.212 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.223
13 11.215 0.345 0.247 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.226 0.392 0.216 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.215 0.367 0.229 1.983 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.220
19 11.205 0.395 0.216 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.008 0.006 0.006 0.220 0.238 0.220
21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.200 0.390 0.217 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.220 0.237 0.220
25 11.187 0.363 0.228 1.981 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.225
26 11.198 0.367 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.201 0.373 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.228 0.230
28 11.201 0.370 0.225 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.188 0.365 0.227 1.981 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.225
30 11.202 0.372 0.224 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.200 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.225
41 11.199 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.193 0.381 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.195 0.384 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.203 0.397 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.225
49 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 0.229 0.225
50 11.170 0.329 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 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 0.229 0.225
52 11.168 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 0.228 0.226
53 11.170 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 0.228 0.225
54 11.170 0.328 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 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 0.229 0.228 0.229
63 11.155 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 0.228 0.230
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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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
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 0.249 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 0.338 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 11.209 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 6.781 1.895 -0.051 1.703 1.845 1.661 -0.085 -0.138 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.784 1.855 -0.038 1.751 1.808 1.677 -0.096 -0.113 -0.089
0.006 0.004 0.008 0.006 0.005
10 6.769 1.901 -0.054 1.706 1.866 1.617 -0.085 -0.135 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.779 1.894 -0.050 1.699 1.849 1.660 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.735 1.725 1.814 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.754 1.788 -0.095 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.736 1.737 1.793 -0.096 -0.100 -0.113
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.726 1.755 1.762 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.817 1.873 -0.051 1.734 1.724 1.814 -0.097 -0.100 -0.116
0.008 0.006 0.006 0.008 0.006
24 6.797 1.871 -0.048 1.726 1.755 1.762 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.761 1.730 1.762 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.806 1.861 -0.043 1.767 1.742 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.772 1.729 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.742 1.759 -0.105 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.813 1.862 -0.044 1.772 1.731 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.044 1.762 1.756 1.771 -0.103 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
40 6.821 1.858 -0.043 1.757 1.757 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.044 1.761 1.756 1.770 -0.103 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.759 1.764 1.774 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.821 1.858 -0.043 1.757 1.757 1.773 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.769 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.858 -0.045 1.769 1.753 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 1.767 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 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
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 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 6.777 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 -0.084 -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 1.661 0.010 0.116 0.393 0.143 0.012 0.022 0.019
0.006 0.046 0.052 0.053 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 908 MB
siesta: ==============================
Begin CG move = 51
==============================
outcoor: Atomic coordinates (fractional):
1.00521987 0.66165294 0.37385479 1 1 Zn
0.50602773 0.66223956 0.37720921 1 2 Zn
1.02643887 0.32848619 0.37343122 1 3 Zn
0.46402628 0.32841924 0.37999307 1 4 Zn
1.00506996 0.99520679 0.37379488 1 5 Zn
0.50633334 0.99438805 0.37691940 1 6 Zn
0.68690859 0.65982017 0.38983587 2 7 O
0.18421040 0.66412390 0.38717929 2 8 O
0.66841338 0.33024425 0.38721153 2 9 O
0.20953799 0.32848895 0.38481618 2 10 O
0.68732387 1.00129431 0.38888918 2 11 O
0.18414688 0.99309974 0.38708554 2 12 O
0.23714452 0.15203524 0.35218152 1 13 Zn
0.43330985 0.15708378 0.34870911 2 14 O
0.73550206 0.82916334 0.35612623 1 15 Zn
0.92880519 0.82845457 0.34908430 2 16 O
0.23599931 0.82843373 0.35311315 1 17 Zn
0.43209638 0.82833548 0.35093482 2 18 O
0.73690218 0.50349405 0.35228324 1 19 Zn
0.93273742 0.48931891 0.35048953 2 20 O
0.23694904 0.50479840 0.35223114 1 21 Zn
0.43346295 0.49994519 0.34866058 2 22 O
0.73677706 0.16051884 0.35211927 1 23 Zn
0.93280795 0.16833748 0.35047354 2 24 O
0.49435306 0.16150019 0.28353684 1 25 Zn
0.99401708 0.82827808 0.28355662 1 26 Zn
0.49407818 0.82833851 0.28609779 1 27 Zn
0.99400141 0.49522272 0.28364457 1 28 Zn
0.49446499 0.49488410 0.28345014 1 29 Zn
0.99405927 0.16138377 0.28362111 1 30 Zn
0.18610910 0.16145609 0.28650106 2 31 O
0.68651664 0.82833402 0.28897614 2 32 O
0.18641748 0.82849131 0.28688819 2 33 O
0.68722434 0.49453449 0.28737213 2 34 O
0.18596313 0.49559822 0.28653939 2 35 O
0.68709261 0.16279889 0.28712819 2 36 O
0.24345996 0.99459215 0.25180798 1 37 Zn
0.43604379 0.99372581 0.25219665 2 38 O
0.73937822 0.66282094 0.25211966 1 39 Zn
0.93338253 0.66163048 0.25205654 2 40 O
0.24344140 0.66210826 0.25181216 1 41 Zn
0.43603823 0.66306581 0.25223159 2 42 O
0.74373054 0.32852415 0.25177291 1 43 Zn
0.93566763 0.32843298 0.25193444 2 44 O
0.24277666 0.32840742 0.25190888 1 45 Zn
0.43513918 0.32822313 0.25202840 2 46 O
0.73937649 0.99386064 0.25212914 1 47 Zn
0.93340687 0.99506269 0.25203704 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
0.66857958 0.32293630 0.44646298 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 0.7530 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7259 -92230.7509 -92230.7596 0.0156 -3.5187
Dipole moment in unit cell = 0.0000 0.0000 1.4163 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000683 Ry/Bohr/e
siesta: 2 -92230.7387 -92230.7207 -92230.7294 0.0164 -3.5538
Dipole moment in unit cell = 0.0000 0.0000 0.8631 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e
siesta: 3 -92230.7251 -92230.7459 -92230.7547 0.0128 -3.5231
Dipole moment in unit cell = 0.0000 0.0000 0.8489 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000409 Ry/Bohr/e
siesta: 4 -92230.7252 -92230.7460 -92230.7547 0.0128 -3.5224
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: 5 -92230.7252 -92230.7344 -92230.7432 0.0059 -3.5208
Dipole moment in unit cell = 0.0000 0.0000 0.7767 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000374 Ry/Bohr/e
siesta: 6 -92230.7251 -92230.7275 -92230.7361 0.0037 -3.5175
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: 7 -92230.7249 -92230.7260 -92230.7347 0.0012 -3.5193
Dipole moment in unit cell = 0.0000 0.0000 0.8188 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e
siesta: 8 -92230.7249 -92230.7255 -92230.7342 0.0006 -3.5198
Dipole moment in unit cell = 0.0000 0.0000 0.8189 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e
siesta: 9 -92230.7248 -92230.7248 -92230.7336 0.0003 -3.5204
Dipole moment in unit cell = 0.0000 0.0000 0.8139 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7248
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.078613 -4.722735 -1.413105
----------------------------------------
Max 1.387531
Res 0.346422 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.130826 constrained
Stress-tensor-Voigt (kbar): -22.97 -32.93 -16.12 -0.11 -0.37 1.21
(Free)E + p*V (eV/cell) -92185.1804
Target enthalpy (eV/cell) -92230.7335
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 0.467 0.213 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.220 0.466 0.212 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.177 0.222
3 11.262 0.495 0.214 1.977 1.983 1.972 1.977 1.971 0.007
0.003 0.002 0.003 0.008 0.239 0.181 0.230
4 11.278 0.537 0.194 1.981 1.971 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.193 0.209
5 11.225 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.221 0.466 0.213 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.178 0.223
13 11.214 0.345 0.247 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.225 0.391 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.241 0.222
17 11.215 0.367 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 0.221
19 11.205 0.394 0.216 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.008 0.006 0.006 0.220 0.238 0.220
21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.200 0.390 0.217 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.008 0.005 0.006 0.220 0.237 0.220
25 11.187 0.362 0.228 1.981 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.225
26 11.197 0.366 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.226 0.229
27 11.200 0.373 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.227 0.229
28 11.200 0.370 0.225 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.188 0.364 0.227 1.981 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.225
30 11.201 0.371 0.225 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.199 0.386 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.204 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.226
41 11.199 0.386 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.193 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.196 0.385 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.203 0.397 0.205 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.225
49 11.170 0.327 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
50 11.170 0.328 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 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 0.229 0.225
52 11.168 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 0.228 0.226
53 11.170 0.326 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.170 0.328 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 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 0.229 0.228 0.229
63 11.155 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 0.228 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 0.228 0.229
67 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 0.230
69 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 0.228 0.229
71 11.154 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
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 0.249 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 0.338 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 11.209 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 0.479 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 6.780 1.896 -0.051 1.702 1.844 1.661 -0.085 -0.138 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.784 1.855 -0.038 1.750 1.807 1.678 -0.096 -0.113 -0.089
0.006 0.004 0.008 0.006 0.006
10 6.770 1.900 -0.054 1.706 1.866 1.618 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.780 1.894 -0.050 1.699 1.849 1.660 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.705 1.843 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.754 1.788 -0.095 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.871 -0.050 1.736 1.737 1.792 -0.096 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.726 1.755 1.762 -0.094 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.817 1.873 -0.051 1.734 1.724 1.814 -0.097 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.797 1.871 -0.048 1.726 1.755 1.763 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.762 1.730 1.762 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.806 1.861 -0.043 1.767 1.742 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.772 1.729 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.813 1.862 -0.044 1.772 1.731 1.772 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.823 1.860 -0.044 1.761 1.757 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.822 1.858 -0.044 1.758 1.758 1.773 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.823 1.859 -0.044 1.761 1.757 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.759 1.764 1.774 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.822 1.858 -0.044 1.758 1.758 1.773 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.769 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.832 1.857 -0.045 1.769 1.753 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 1.767 1.780 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 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
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 6.842 1.859 -0.048 1.767 1.780 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 1.780 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 -0.101 -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 6.777 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 -0.084 -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 2.548 1.662 0.010 0.115 0.393 0.144 0.012 0.022 0.020
0.006 0.046 0.052 0.053 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 21. Mean atomic displacement = 0.0080
* Maximum dynamic memory allocated = 910 MB
siesta: ==============================
Begin CG move = 52
==============================
outcoor: Atomic coordinates (fractional):
1.00516734 0.66162557 0.37385645 1 1 Zn
0.50592875 0.66194729 0.37706872 1 2 Zn
1.02682190 0.32836963 0.37378605 1 3 Zn
0.46375453 0.32845660 0.38011812 1 4 Zn
1.00490367 0.99528638 0.37378650 1 5 Zn
0.50624223 0.99457770 0.37693709 1 6 Zn
0.68664136 0.65978133 0.38977274 2 7 O
0.18421136 0.66372541 0.38723918 2 8 O
0.66745044 0.33063417 0.38722497 2 9 O
0.20953047 0.32836814 0.38481795 2 10 O
0.68722612 1.00170963 0.38880680 2 11 O
0.18398065 0.99307627 0.38717695 2 12 O
0.23706078 0.15212290 0.35220566 1 13 Zn
0.43356815 0.15749271 0.34880161 2 14 O
0.73575266 0.82922906 0.35616040 1 15 Zn
0.92850757 0.82834754 0.34907346 2 16 O
0.23587582 0.82831969 0.35311895 1 17 Zn
0.43181995 0.82816298 0.35146423 2 18 O
0.73694255 0.50364595 0.35229643 1 19 Zn
0.93246436 0.48924861 0.35061819 2 20 O
0.23719939 0.50444597 0.35220559 1 21 Zn
0.43370703 0.49977975 0.34886418 2 22 O
0.73697183 0.16024529 0.35213374 1 23 Zn
0.93252555 0.16826727 0.35058463 2 24 O
0.49452573 0.16160226 0.28352548 1 25 Zn
0.99414019 0.82826661 0.28344528 1 26 Zn
0.49415885 0.82822638 0.28634297 1 27 Zn
0.99409692 0.49516614 0.28360453 1 28 Zn
0.49447706 0.49487195 0.28352971 1 29 Zn
0.99404529 0.16134224 0.28360840 1 30 Zn
0.18605741 0.16123969 0.28647323 2 31 O
0.68654752 0.82844116 0.28902201 2 32 O
0.18642426 0.82845768 0.28685248 2 33 O
0.68741928 0.49434609 0.28748251 2 34 O
0.18601814 0.49571812 0.28649492 2 35 O
0.68727606 0.16310235 0.28726803 2 36 O
0.24369976 0.99461346 0.25179903 1 37 Zn
0.43645498 0.99325132 0.25229769 2 38 O
0.73802715 0.66290792 0.25208811 1 39 Zn
0.93261556 0.66145113 0.25199003 2 40 O
0.24374160 0.66211729 0.25180042 1 41 Zn
0.43644294 0.66347362 0.25229578 2 42 O
0.74356675 0.32847525 0.25178541 1 43 Zn
0.93538615 0.32841336 0.25195007 2 44 O
0.24276806 0.32838789 0.25192130 1 45 Zn
0.43518800 0.32836931 0.25185802 2 46 O
0.73803265 0.99386539 0.25217164 1 47 Zn
0.93264327 0.99530835 0.25200783 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
0.66950247 0.32253183 0.44644765 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 0.6855 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7378 -92230.7086 -92230.7173 0.0191 -3.5178
Dipole moment in unit cell = 0.0000 0.0000 2.5604 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001234 Ry/Bohr/e
siesta: 2 -92230.8713 -92230.7050 -92230.7136 0.1243 -3.6798
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: 3 -92230.7341 -92230.7117 -92230.7280 0.0167 -3.5243
Dipole moment in unit cell = 0.0000 0.0000 0.9260 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e
siesta: 4 -92230.7340 -92230.7118 -92230.7204 0.0166 -3.5240
Dipole moment in unit cell = 0.0000 0.0000 0.7739 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e
siesta: 5 -92230.7336 -92230.7221 -92230.7307 0.0077 -3.5120
Dipole moment in unit cell = 0.0000 0.0000 0.8275 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e
siesta: 6 -92230.7330 -92230.7244 -92230.7331 0.0058 -3.5169
Dipole moment in unit cell = 0.0000 0.0000 0.8282 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e
siesta: 7 -92230.7330 -92230.7293 -92230.7380 0.0023 -3.5219
Dipole moment in unit cell = 0.0000 0.0000 0.8737 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000421 Ry/Bohr/e
siesta: 8 -92230.7329 -92230.7299 -92230.7386 0.0033 -3.5225
Dipole moment in unit cell = 0.0000 0.0000 0.8188 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e
siesta: 9 -92230.7327 -92230.7316 -92230.7402 0.0006 -3.5188
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: 10 -92230.7326 -92230.7317 -92230.7404 0.0004 -3.5189
Dipole moment in unit cell = 0.0000 0.0000 0.8242 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7321
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.740604 -4.659956 -1.599231
----------------------------------------
Max 1.388502
Res 0.346329 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.152116 constrained
Stress-tensor-Voigt (kbar): -23.10 -32.94 -16.02 -0.13 -0.37 1.15
(Free)E + p*V (eV/cell) -92185.1668
Target enthalpy (eV/cell) -92230.7407
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 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.217 0.461 0.214 1.979 1.979 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
3 11.263 0.496 0.213 1.977 1.983 1.972 1.977 1.971 0.007
0.003 0.002 0.004 0.008 0.238 0.181 0.230
4 11.273 0.531 0.195 1.981 1.970 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.192 0.210
5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.219 0.465 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.225 0.390 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.216 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 0.221
19 11.203 0.392 0.217 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.008 0.006 0.006 0.220 0.238 0.220
21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.387 0.219 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.220 0.237 0.220
25 11.189 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.200 0.371 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 0.229
27 11.202 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.202 0.373 0.223 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.190 0.367 0.226 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.202 0.373 0.224 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.200 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.203 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.200 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.225
49 11.171 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 0.228 0.225
50 11.170 0.329 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 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 0.228 0.225
52 11.168 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 0.228 0.226
53 11.169 0.325 0.245 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
54 11.170 0.329 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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 0.228 0.230
69 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 0.228 0.229
71 11.154 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
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 0.249 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 0.169 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 11.209 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 0.479 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 6.781 1.895 -0.051 1.702 1.845 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.783 1.855 -0.038 1.751 1.808 1.676 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.771 1.900 -0.054 1.707 1.865 1.619 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.781 1.893 -0.050 1.699 1.850 1.661 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.723 1.755 1.787 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.739 1.792 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.796 1.871 -0.048 1.726 1.755 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.871 -0.048 1.726 1.755 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.799 1.863 -0.043 1.761 1.731 1.763 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.767 1.742 1.756 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.772 1.729 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.772 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.044 1.761 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.820 1.858 -0.043 1.757 1.757 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.044 1.761 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.859 -0.045 1.759 1.763 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.820 1.858 -0.043 1.756 1.757 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.769 1.752 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.833 1.858 -0.045 1.769 1.752 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 1.767 1.780 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 1.768 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 1.766 1.781 1.773 -0.105 -0.111 -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 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 6.777 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 1.875 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 2.548 1.663 0.010 0.116 0.393 0.142 0.012 0.022 0.019
0.006 0.046 0.052 0.053 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 910 MB
siesta: ==============================
Begin CG move = 53
==============================
outcoor: Atomic coordinates (fractional):
1.00508328 0.66158178 0.37385910 1 1 Zn
0.50577039 0.66147965 0.37684394 1 2 Zn
1.02743474 0.32818314 0.37435378 1 3 Zn
0.46331973 0.32851637 0.38031820 1 4 Zn
1.00463762 0.99541372 0.37377308 1 5 Zn
0.50609645 0.99488114 0.37696539 1 6 Zn
0.68621381 0.65971918 0.38967175 2 7 O
0.18421289 0.66308783 0.38733501 2 8 O
0.66590974 0.33125806 0.38724645 2 9 O
0.20951843 0.32817483 0.38482079 2 10 O
0.68706972 1.00237413 0.38867500 2 11 O
0.18371468 0.99303871 0.38732320 2 12 O
0.23692679 0.15226317 0.35224429 1 13 Zn
0.43398144 0.15814701 0.34894960 2 14 O
0.73615363 0.82933420 0.35621508 1 15 Zn
0.92803139 0.82817628 0.34905611 2 16 O
0.23567825 0.82813724 0.35312823 1 17 Zn
0.43137766 0.82788698 0.35231128 2 18 O
0.73700714 0.50388899 0.35231753 1 19 Zn
0.93202745 0.48913613 0.35082404 2 20 O
0.23759996 0.50388207 0.35216471 1 21 Zn
0.43409756 0.49951505 0.34918994 2 22 O
0.73728344 0.15980761 0.35215687 1 23 Zn
0.93207369 0.16815492 0.35076237 2 24 O
0.49480201 0.16176558 0.28350731 1 25 Zn
0.99433717 0.82824826 0.28326714 1 26 Zn
0.49428792 0.82804698 0.28673527 1 27 Zn
0.99424974 0.49507560 0.28354046 1 28 Zn
0.49449637 0.49485251 0.28365703 1 29 Zn
0.99402294 0.16127577 0.28358806 1 30 Zn
0.18597471 0.16089345 0.28642870 2 31 O
0.68659692 0.82861257 0.28909540 2 32 O
0.18643510 0.82840386 0.28679533 2 33 O
0.68773118 0.49404464 0.28765912 2 34 O
0.18610614 0.49590997 0.28642376 2 35 O
0.68756957 0.16358787 0.28749177 2 36 O
0.24408343 0.99464756 0.25178471 1 37 Zn
0.43711290 0.99249214 0.25245936 2 38 O
0.73586545 0.66304709 0.25203763 1 39 Zn
0.93138840 0.66116417 0.25188360 2 40 O
0.24422192 0.66213175 0.25178163 1 41 Zn
0.43709047 0.66412611 0.25239849 2 42 O
0.74330467 0.32839700 0.25180543 1 43 Zn
0.93493579 0.32838196 0.25197506 2 44 O
0.24275429 0.32835663 0.25194118 1 45 Zn
0.43526612 0.32860319 0.25158541 2 46 O
0.73588252 0.99387298 0.25223963 1 47 Zn
0.93142152 0.99570140 0.25196109 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
0.67097910 0.32188468 0.44642311 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 0.6429 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7300 -92230.6807 -92230.6894 0.0274 -3.5196
Dipole moment in unit cell = 0.0000 0.0000 3.1046 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001496 Ry/Bohr/e
siesta: 2 -92230.9700 -92230.6655 -92230.6741 0.1676 -3.7516
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: 3 -92230.7214 -92230.6862 -92230.7071 0.0220 -3.5259
Dipole moment in unit cell = 0.0000 0.0000 1.0007 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e
siesta: 4 -92230.7212 -92230.6865 -92230.6951 0.0218 -3.5257
Dipole moment in unit cell = 0.0000 0.0000 0.7544 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000364 Ry/Bohr/e
siesta: 5 -92230.7195 -92230.6997 -92230.7083 0.0114 -3.5073
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: 6 -92230.7197 -92230.7016 -92230.7103 0.0121 -3.5150
Dipole moment in unit cell = 0.0000 0.0000 0.8359 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e
siesta: 7 -92230.7184 -92230.7110 -92230.7196 0.0037 -3.5217
Dipole moment in unit cell = 0.0000 0.0000 0.8589 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e
siesta: 8 -92230.7183 -92230.7112 -92230.7198 0.0031 -3.5227
Dipole moment in unit cell = 0.0000 0.0000 0.8248 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: 9 -92230.7177 -92230.7153 -92230.7238 0.0010 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 0.8249 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: 10 -92230.7177 -92230.7153 -92230.7239 0.0009 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 0.8328 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e
siesta: 11 -92230.7176 -92230.7163 -92230.7249 0.0003 -3.5176
Dipole moment in unit cell = 0.0000 0.0000 0.8271 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7167
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.695798 -4.581213 -1.764964
----------------------------------------
Max 1.390263
Res 0.350362 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.387388 constrained
Stress-tensor-Voigt (kbar): -23.33 -32.94 -15.82 -0.14 -0.34 1.06
(Free)E + p*V (eV/cell) -92185.1294
Target enthalpy (eV/cell) -92230.7253
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 0.470 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.211 0.454 0.217 1.979 1.979 1.973 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.235 0.178 0.223
3 11.264 0.500 0.212 1.977 1.983 1.972 1.977 1.970 0.007
0.003 0.002 0.004 0.008 0.238 0.180 0.229
4 11.264 0.521 0.198 1.981 1.970 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.190 0.211
5 11.228 0.471 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.217 0.462 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.223
13 11.217 0.348 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.224
15 11.223 0.389 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.218 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 0.221
19 11.201 0.388 0.219 1.983 1.974 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.220 0.237 0.220
21 11.216 0.347 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.195 0.382 0.222 1.983 1.975 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.219 0.237 0.220
25 11.193 0.370 0.225 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.204 0.379 0.220 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.205 0.375 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.379 0.221 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.228
29 11.194 0.372 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.204 0.377 0.222 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.226
41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.189 0.377 0.216 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.387 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.202 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
51 11.171 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 0.228 0.225
52 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.168 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 0.228 0.226
54 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
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 11.154 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 11.155 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 0.228 0.229
67 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
69 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
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 0.228 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 0.249 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 11.209 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 0.479 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 6.783 1.894 -0.051 1.702 1.846 1.664 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.775 1.889 -0.048 1.705 1.840 1.652 -0.083 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.783 1.855 -0.037 1.752 1.808 1.673 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.774 1.899 -0.055 1.709 1.865 1.621 -0.086 -0.134 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.783 1.893 -0.050 1.699 1.851 1.663 -0.085 -0.138 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.775 1.889 -0.048 1.705 1.840 1.652 -0.083 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.724 1.816 -0.096 -0.100 -0.116
0.008 0.006 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.723 1.756 1.784 -0.095 -0.104 -0.109
0.008 0.006 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.731 1.743 1.791 -0.095 -0.101 -0.112
0.009 0.006 0.005 0.008 0.007
20 6.793 1.871 -0.047 1.725 1.754 1.758 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.823 1.873 -0.052 1.736 1.727 1.817 -0.097 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.795 1.871 -0.047 1.726 1.755 1.760 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.801 1.864 -0.044 1.761 1.732 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.804 1.861 -0.043 1.768 1.742 1.754 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.863 -0.045 1.772 1.729 1.773 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.815 1.863 -0.045 1.772 1.732 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.760 1.755 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.816 1.858 -0.042 1.755 1.755 1.771 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.761 1.754 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.860 -0.045 1.759 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.816 1.858 -0.043 1.755 1.755 1.771 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.771 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.831 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.833 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.781 1.773 -0.105 -0.111 -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 1.780 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 1.768 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 1.763 1.720 1.813 -0.107 -0.101 -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 6.777 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 1.875 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 1.876 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 1.875 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 1.642 -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 2.548 1.664 0.010 0.117 0.395 0.140 0.012 0.022 0.019
0.006 0.047 0.052 0.052 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 911 MB
siesta: ==============================
Begin CG move = 54
==============================
outcoor: Atomic coordinates (fractional):
1.00516012 0.66162181 0.37385668 1 1 Zn
0.50591515 0.66190712 0.37704941 1 2 Zn
1.02687454 0.32835361 0.37383482 1 3 Zn
0.46371718 0.32846174 0.38013531 1 4 Zn
1.00488082 0.99529732 0.37378535 1 5 Zn
0.50622971 0.99460377 0.37693952 1 6 Zn
0.68660464 0.65977599 0.38976407 2 7 O
0.18421149 0.66367064 0.38724741 2 8 O
0.66731810 0.33068776 0.38722681 2 9 O
0.20952944 0.32835153 0.38481820 2 10 O
0.68721268 1.00176671 0.38879548 2 11 O
0.18395780 0.99307304 0.38718951 2 12 O
0.23704927 0.15213495 0.35220898 1 13 Zn
0.43360365 0.15754892 0.34881432 2 14 O
0.73578710 0.82923809 0.35616510 1 15 Zn
0.92846667 0.82833283 0.34907197 2 16 O
0.23585885 0.82830402 0.35311975 1 17 Zn
0.43178196 0.82813927 0.35153699 2 18 O
0.73694809 0.50366683 0.35229824 1 19 Zn
0.93242683 0.48923895 0.35063587 2 20 O
0.23723380 0.50439753 0.35220207 1 21 Zn
0.43374058 0.49975701 0.34889216 2 22 O
0.73699859 0.16020770 0.35213572 1 23 Zn
0.93248673 0.16825761 0.35059990 2 24 O
0.49454946 0.16161629 0.28352392 1 25 Zn
0.99415711 0.82826503 0.28342998 1 26 Zn
0.49416993 0.82821097 0.28637667 1 27 Zn
0.99411005 0.49515836 0.28359903 1 28 Zn
0.49447872 0.49487028 0.28354065 1 29 Zn
0.99404337 0.16133653 0.28360665 1 30 Zn
0.18605030 0.16120995 0.28646940 2 31 O
0.68655176 0.82845588 0.28902831 2 32 O
0.18642519 0.82845305 0.28684757 2 33 O
0.68744607 0.49432019 0.28749768 2 34 O
0.18602570 0.49573460 0.28648881 2 35 O
0.68730127 0.16314405 0.28728725 2 36 O
0.24373271 0.99461639 0.25179780 1 37 Zn
0.43651150 0.99318611 0.25231158 2 38 O
0.73784147 0.66291987 0.25208378 1 39 Zn
0.93251014 0.66142648 0.25198089 2 40 O
0.24378286 0.66211853 0.25179880 1 41 Zn
0.43649856 0.66352967 0.25230461 2 42 O
0.74354423 0.32846853 0.25178713 1 43 Zn
0.93534747 0.32841066 0.25195221 2 44 O
0.24276687 0.32838520 0.25192301 1 45 Zn
0.43519471 0.32838940 0.25183460 2 46 O
0.73784796 0.99386604 0.25217748 1 47 Zn
0.93253833 0.99534211 0.25200381 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
0.66962931 0.32247624 0.44644554 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 1.0422 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000502 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7435 -92230.7549 -92230.7634 0.0309 -3.5256
Dipole moment in unit cell = -0.0000 -0.0000 -2.0098 D
Electric field for dipole correction = 0.000000 0.000000 0.000969 Ry/Bohr/e
siesta: 2 -92231.1085 -92230.6766 -92230.6855 0.0957 -3.6582
Dipole moment in unit cell = 0.0000 0.0000 0.6671 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 3 -92230.7371 -92230.7527 -92230.7614 0.0228 -3.5122
Dipole moment in unit cell = 0.0000 0.0000 0.7254 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e
siesta: 4 -92230.7367 -92230.7529 -92230.7616 0.0230 -3.5139
Dipole moment in unit cell = 0.0000 0.0000 0.7100 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e
siesta: 5 -92230.7356 -92230.7415 -92230.7502 0.0123 -3.5226
Dipole moment in unit cell = 0.0000 0.0000 0.8749 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e
siesta: 6 -92230.7348 -92230.7396 -92230.7482 0.0106 -3.5287
Dipole moment in unit cell = 0.0000 0.0000 1.0296 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000496 Ry/Bohr/e
siesta: 7 -92230.7345 -92230.7360 -92230.7446 0.0066 -3.5291
Dipole moment in unit cell = 0.0000 0.0000 0.8089 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e
siesta: 8 -92230.7335 -92230.7321 -92230.7408 0.0030 -3.5144
Dipole moment in unit cell = 0.0000 0.0000 0.8011 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 9 -92230.7332 -92230.7319 -92230.7406 0.0018 -3.5147
Dipole moment in unit cell = 0.0000 0.0000 0.8354 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e
siesta: 10 -92230.7329 -92230.7312 -92230.7398 0.0009 -3.5191
Dipole moment in unit cell = 0.0000 0.0000 0.8219 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e
siesta: 11 -92230.7329 -92230.7316 -92230.7403 0.0004 -3.5186
Dipole moment in unit cell = 0.0000 0.0000 0.8250 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7317
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.695476 -4.639461 -1.607807
----------------------------------------
Max 1.388690
Res 0.346479 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.176412 constrained
Stress-tensor-Voigt (kbar): -23.15 -32.95 -16.00 -0.13 -0.37 1.13
(Free)E + p*V (eV/cell) -92185.1391
Target enthalpy (eV/cell) -92230.7403
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 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.216 0.461 0.215 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
3 11.263 0.497 0.213 1.977 1.983 1.972 1.977 1.971 0.007
0.003 0.002 0.004 0.008 0.238 0.181 0.230
4 11.272 0.530 0.195 1.981 1.971 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.191 0.210
5 11.227 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.224 0.390 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.216 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.203 0.391 0.218 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.220
21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.386 0.219 1.983 1.975 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.220 0.237 0.220
25 11.189 0.366 0.227 1.981 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.200 0.372 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 0.229
27 11.202 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.202 0.374 0.223 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.190 0.368 0.226 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.202 0.373 0.224 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.200 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.203 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.200 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.379 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.202 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.225
49 11.171 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 0.228 0.225
50 11.170 0.329 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 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 0.228 0.225
52 11.168 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 0.228 0.225
53 11.169 0.325 0.245 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
54 11.170 0.329 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.228 0.229
71 11.154 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
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 0.249 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 0.479 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
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 0.479 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 6.781 1.895 -0.051 1.702 1.845 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.776 1.889 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.783 1.855 -0.037 1.751 1.808 1.675 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.772 1.900 -0.054 1.708 1.865 1.619 -0.085 -0.135 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.781 1.893 -0.050 1.699 1.850 1.661 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.776 1.888 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.723 1.755 1.787 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.740 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 1.726 1.754 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.735 1.726 1.815 -0.097 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.796 1.871 -0.048 1.726 1.755 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.799 1.863 -0.043 1.761 1.731 1.763 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.767 1.742 1.756 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.044 1.772 1.729 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.772 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.044 1.761 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.819 1.858 -0.043 1.756 1.756 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.044 1.761 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.860 -0.045 1.759 1.763 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.820 1.858 -0.043 1.756 1.756 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.770 1.752 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.833 1.858 -0.045 1.769 1.752 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 1.766 1.781 1.773 -0.105 -0.111 -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 -0.048 1.767 1.780 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 1.768 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 1.763 1.720 1.813 -0.107 -0.101 -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 2.548 1.663 0.010 0.116 0.394 0.142 0.012 0.022 0.019
0.006 0.046 0.052 0.052 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 22. Mean atomic displacement = 0.0091
* Maximum dynamic memory allocated = 912 MB
siesta: ==============================
Begin CG move = 55
==============================
outcoor: Atomic coordinates (fractional):
1.00513503 0.66161083 0.37383140 1 1 Zn
0.50601643 0.66188478 0.37705476 1 2 Zn
1.02608220 0.32843271 0.37395620 1 3 Zn
0.46384252 0.32842056 0.38022586 1 4 Zn
1.00480539 0.99504306 0.37376012 1 5 Zn
0.50612434 0.99476515 0.37703031 1 6 Zn
0.68643743 0.65999165 0.38968607 2 7 O
0.18429050 0.66313120 0.38722930 2 8 O
0.66636963 0.33106741 0.38726563 2 9 O
0.20943481 0.32821238 0.38486798 2 10 O
0.68702219 1.00187170 0.38869993 2 11 O
0.18381993 0.99309921 0.38722005 2 12 O
0.23708714 0.15196656 0.35220645 1 13 Zn
0.43360548 0.15782034 0.34888158 2 14 O
0.73559000 0.82924851 0.35622002 1 15 Zn
0.92844353 0.82826848 0.34906735 2 16 O
0.23571145 0.82812648 0.35321061 1 17 Zn
0.43139286 0.82830741 0.35204805 2 18 O
0.73693486 0.50369637 0.35233792 1 19 Zn
0.93226299 0.48889248 0.35081841 2 20 O
0.23734386 0.50445594 0.35218643 1 21 Zn
0.43362896 0.49931533 0.34899772 2 22 O
0.73690360 0.16049305 0.35217566 1 23 Zn
0.93237120 0.16845737 0.35074961 2 24 O
0.49458857 0.16183601 0.28352560 1 25 Zn
0.99367237 0.82822669 0.28321574 1 26 Zn
0.49407206 0.82815808 0.28647957 1 27 Zn
0.99377728 0.49528407 0.28359092 1 28 Zn
0.49453873 0.49476869 0.28362159 1 29 Zn
0.99383256 0.16130797 0.28359476 1 30 Zn
0.18607463 0.16102178 0.28646424 2 31 O
0.68632631 0.82853364 0.28915486 2 32 O
0.18657998 0.82841956 0.28680898 2 33 O
0.68734853 0.49415853 0.28757568 2 34 O
0.18623241 0.49582561 0.28646411 2 35 O
0.68727072 0.16343395 0.28739277 2 36 O
0.24390542 0.99458241 0.25176103 1 37 Zn
0.43698324 0.99293242 0.25244713 2 38 O
0.73583329 0.66279978 0.25208902 1 39 Zn
0.93147776 0.66129637 0.25195487 2 40 O
0.24393539 0.66211069 0.25175621 1 41 Zn
0.43697866 0.66366734 0.25241402 2 42 O
0.74352283 0.32848700 0.25177025 1 43 Zn
0.93514076 0.32833558 0.25197047 2 44 O
0.24274723 0.32832102 0.25190686 1 45 Zn
0.43531512 0.32851252 0.25180069 2 46 O
0.73584002 0.99394574 0.25219698 1 47 Zn
0.93147562 0.99546519 0.25199496 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
0.67081957 0.32199433 0.44644735 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 0.6274 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7426 -92230.7196 -92230.7282 0.0207 -3.5128
Dipole moment in unit cell = 0.0000 0.0000 3.3829 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001630 Ry/Bohr/e
siesta: 2 -92230.9907 -92230.6906 -92230.6992 0.1545 -3.7824
Dipole moment in unit cell = 0.0000 0.0000 0.9496 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e
siesta: 3 -92230.7382 -92230.7210 -92230.7412 0.0102 -3.5214
Dipole moment in unit cell = 0.0000 0.0000 0.9274 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e
siesta: 4 -92230.7381 -92230.7211 -92230.7296 0.0102 -3.5205
Dipole moment in unit cell = 0.0000 0.0000 0.8228 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e
siesta: 5 -92230.7376 -92230.7286 -92230.7372 0.0050 -3.5105
Dipole moment in unit cell = 0.0000 0.0000 0.7980 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: 6 -92230.7376 -92230.7287 -92230.7373 0.0049 -3.5097
Dipole moment in unit cell = 0.0000 0.0000 0.9019 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e
siesta: 7 -92230.7371 -92230.7331 -92230.7418 0.0052 -3.5196
Dipole moment in unit cell = 0.0000 0.0000 0.8332 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e
siesta: 8 -92230.7371 -92230.7343 -92230.7429 0.0023 -3.5181
Dipole moment in unit cell = 0.0000 0.0000 0.8267 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: 9 -92230.7368 -92230.7358 -92230.7444 0.0007 -3.5158
Dipole moment in unit cell = 0.0000 0.0000 0.8295 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e
siesta: 10 -92230.7369 -92230.7359 -92230.7445 0.0006 -3.5158
Dipole moment in unit cell = 0.0000 0.0000 0.8340 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e
siesta: 11 -92230.7368 -92230.7364 -92230.7450 0.0003 -3.5157
Dipole moment in unit cell = 0.0000 0.0000 0.8334 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7364
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.062878 -4.658485 -1.716808
----------------------------------------
Max 1.389610
Res 0.346004 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.098230 constrained
Stress-tensor-Voigt (kbar): -22.97 -33.14 -15.90 -0.10 -0.33 1.05
(Free)E + p*V (eV/cell) -92185.2005
Target enthalpy (eV/cell) -92230.7450
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 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.216 0.460 0.215 1.979 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
3 11.261 0.495 0.213 1.977 1.983 1.972 1.977 1.971 0.007
0.003 0.002 0.004 0.008 0.238 0.181 0.230
4 11.267 0.524 0.197 1.981 1.970 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.190 0.210
5 11.227 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.218 0.463 0.214 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.216 0.348 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.202 0.390 0.218 1.983 1.974 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.220 0.238 0.220
21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.197 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.219 0.237 0.220
25 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
26 11.203 0.377 0.221 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.204 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.378 0.221 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.191 0.367 0.226 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.203 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.225
41 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.190 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.387 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.202 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.225
50 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
51 11.171 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 0.228 0.225
52 11.168 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 0.228 0.225
53 11.169 0.325 0.245 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
54 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
61 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 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 11.155 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 0.228 0.229
67 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
69 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 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 0.228 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 0.249 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 11.209 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 6.783 1.895 -0.051 1.703 1.846 1.663 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.705 1.841 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.855 -0.038 1.752 1.809 1.675 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.770 1.900 -0.054 1.707 1.865 1.618 -0.085 -0.135 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.699 1.851 1.662 -0.085 -0.138 -0.080
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.735 1.724 1.815 -0.097 -0.100 -0.116
0.008 0.006 0.006 0.008 0.006
16 6.811 1.871 -0.050 1.721 1.755 1.786 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.871 -0.050 1.732 1.741 1.791 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.796 1.871 -0.048 1.726 1.755 1.760 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.820 1.873 -0.051 1.735 1.726 1.815 -0.097 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.871 -0.048 1.726 1.756 1.761 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.864 -0.044 1.761 1.731 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.766 1.741 1.755 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.863 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.815 1.863 -0.045 1.772 1.731 1.774 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.817 1.858 -0.043 1.754 1.755 1.772 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.761 1.755 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.860 -0.045 1.758 1.763 1.775 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.817 1.858 -0.043 1.754 1.755 1.772 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 1.763 1.720 1.813 -0.107 -0.101 -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 6.777 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 1.875 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 1.642 -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 2.547 1.664 0.010 0.116 0.393 0.140 0.012 0.022 0.019
0.006 0.046 0.052 0.052 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 913 MB
siesta: ==============================
Begin CG move = 56
==============================
outcoor: Atomic coordinates (fractional):
1.00514292 0.66161429 0.37383936 1 1 Zn
0.50598455 0.66189181 0.37705308 1 2 Zn
1.02633161 0.32840781 0.37391800 1 3 Zn
0.46380307 0.32843352 0.38019736 1 4 Zn
1.00482913 0.99512309 0.37376806 1 5 Zn
0.50615751 0.99471435 0.37700173 1 6 Zn
0.68649006 0.65992377 0.38971062 2 7 O
0.18426563 0.66330100 0.38723500 2 8 O
0.66666818 0.33094791 0.38725341 2 9 O
0.20946460 0.32825618 0.38485231 2 10 O
0.68708215 1.00183865 0.38873001 2 11 O
0.18386333 0.99309098 0.38721044 2 12 O
0.23707522 0.15201956 0.35220724 1 13 Zn
0.43360491 0.15773491 0.34886041 2 14 O
0.73565204 0.82924523 0.35620273 1 15 Zn
0.92845081 0.82828873 0.34906880 2 16 O
0.23575785 0.82818237 0.35318201 1 17 Zn
0.43151534 0.82825449 0.35188718 2 18 O
0.73693902 0.50368707 0.35232543 1 19 Zn
0.93231456 0.48900154 0.35076095 2 20 O
0.23730921 0.50443755 0.35219136 1 21 Zn
0.43366410 0.49945436 0.34896450 2 22 O
0.73693350 0.16040323 0.35216309 1 23 Zn
0.93240756 0.16839450 0.35070249 2 24 O
0.49457626 0.16176685 0.28352507 1 25 Zn
0.99382495 0.82823876 0.28328318 1 26 Zn
0.49410287 0.82817473 0.28644718 1 27 Zn
0.99388203 0.49524450 0.28359347 1 28 Zn
0.49451984 0.49480067 0.28359611 1 29 Zn
0.99389892 0.16131696 0.28359851 1 30 Zn
0.18606697 0.16108101 0.28646587 2 31 O
0.68639727 0.82850916 0.28911503 2 32 O
0.18653126 0.82843010 0.28682113 2 33 O
0.68737923 0.49420942 0.28755113 2 34 O
0.18616735 0.49579696 0.28647188 2 35 O
0.68728033 0.16334270 0.28735955 2 36 O
0.24385105 0.99459311 0.25177260 1 37 Zn
0.43683475 0.99301227 0.25240447 2 38 O
0.73646540 0.66283758 0.25208737 1 39 Zn
0.93180272 0.66133732 0.25196306 2 40 O
0.24388738 0.66211316 0.25176962 1 41 Zn
0.43682754 0.66362401 0.25237958 2 42 O
0.74352957 0.32848119 0.25177556 1 43 Zn
0.93520583 0.32835921 0.25196472 2 44 O
0.24275341 0.32834122 0.25191195 1 45 Zn
0.43527722 0.32847377 0.25181137 2 46 O
0.73647206 0.99392065 0.25219084 1 47 Zn
0.93181013 0.99542645 0.25199775 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
0.67044491 0.32214602 0.44644678 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)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.8998 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7379 -92230.7411 -92230.7498 0.0070 -3.5187
Dipole moment in unit cell = -0.0000 -0.0000 -0.0261 D
Electric field for dipole correction = 0.000000 0.000000 0.000013 Ry/Bohr/e
siesta: 2 -92230.7741 -92230.7349 -92230.7435 0.0423 -3.5122
Dipole moment in unit cell = 0.0000 0.0000 0.8149 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e
siesta: 3 -92230.7377 -92230.7409 -92230.7496 0.0027 -3.5157
Dipole moment in unit cell = 0.0000 0.0000 0.8124 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: 4 -92230.7377 -92230.7408 -92230.7495 0.0027 -3.5157
Dipole moment in unit cell = 0.0000 0.0000 0.8385 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e
siesta: 5 -92230.7376 -92230.7392 -92230.7478 0.0011 -3.5183
Dipole moment in unit cell = 0.0000 0.0000 0.8215 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e
siesta: 6 -92230.7375 -92230.7381 -92230.7467 0.0010 -3.5161
Dipole moment in unit cell = 0.0000 0.0000 0.8312 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e
siesta: 7 -92230.7375 -92230.7378 -92230.7465 0.0006 -3.5160
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: 8 -92230.7375 -92230.7376 -92230.7462 0.0002 -3.5166
Dipole moment in unit cell = 0.0000 0.0000 0.8307 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7376
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.925590 -4.648253 -1.684911
----------------------------------------
Max 1.389345
Res 0.345842 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.068622 constrained
Stress-tensor-Voigt (kbar): -23.00 -33.08 -15.94 -0.11 -0.34 1.08
(Free)E + p*V (eV/cell) -92185.1993
Target enthalpy (eV/cell) -92230.7462
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 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.216 0.460 0.215 1.979 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
3 11.262 0.496 0.213 1.977 1.983 1.972 1.977 1.971 0.007
0.003 0.002 0.004 0.008 0.238 0.181 0.230
4 11.268 0.526 0.196 1.981 1.970 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.191 0.210
5 11.227 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.218 0.463 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.216 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.223 0.389 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.202 0.391 0.218 1.983 1.974 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.220 0.238 0.220
21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.197 0.386 0.219 1.983 1.975 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.219 0.237 0.220
25 11.190 0.366 0.227 1.981 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
26 11.202 0.375 0.221 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.203 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.204 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.191 0.367 0.226 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.203 0.375 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.203 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.387 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.202 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
51 11.171 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 0.228 0.225
52 11.168 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 0.228 0.225
53 11.169 0.325 0.245 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
54 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
61 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 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 0.228 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 0.249 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 11.209 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 0.479 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 6.782 1.895 -0.051 1.702 1.845 1.663 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.889 -0.048 1.705 1.841 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.784 1.855 -0.038 1.752 1.808 1.675 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.771 1.900 -0.054 1.707 1.865 1.619 -0.085 -0.135 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.699 1.851 1.662 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.735 1.724 1.815 -0.097 -0.100 -0.116
0.008 0.006 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.755 1.786 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.871 -0.050 1.732 1.741 1.791 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.796 1.871 -0.048 1.726 1.755 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.820 1.873 -0.051 1.735 1.726 1.815 -0.097 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.796 1.871 -0.048 1.726 1.755 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.044 1.761 1.731 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.804 1.861 -0.043 1.766 1.741 1.755 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.863 -0.045 1.773 1.729 1.773 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.863 -0.045 1.772 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.755 1.756 1.772 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.761 1.755 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.860 -0.045 1.759 1.763 1.775 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.755 1.755 1.772 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.833 1.858 -0.045 1.770 1.752 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 1.763 1.720 1.813 -0.107 -0.101 -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 6.777 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 1.875 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 2.547 1.664 0.010 0.116 0.393 0.141 0.012 0.022 0.019
0.006 0.046 0.052 0.052 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 23. Mean atomic displacement = 0.0062
* Maximum dynamic memory allocated = 914 MB
siesta: ==============================
Begin CG move = 57
==============================
outcoor: Atomic coordinates (fractional):
1.00530354 0.66155724 0.37380401 1 1 Zn
0.50582885 0.66198889 0.37725153 1 2 Zn
1.02599322 0.32846259 0.37367222 1 3 Zn
0.46415295 0.32824102 0.38011422 1 4 Zn
1.00497516 0.99496922 0.37373494 1 5 Zn
0.50595319 0.99471029 0.37705907 1 6 Zn
0.68690463 0.66013929 0.38972363 2 7 O
0.18412277 0.66339085 0.38716121 2 8 O
0.66677359 0.33093772 0.38730881 2 9 O
0.20877260 0.32827215 0.38484557 2 10 O
0.68713436 1.00148818 0.38872870 2 11 O
0.18387171 0.99303717 0.38711819 2 12 O
0.23711705 0.15190917 0.35220144 1 13 Zn
0.43324775 0.15733565 0.34877862 2 14 O
0.73536304 0.82933386 0.35619101 1 15 Zn
0.92874649 0.82821618 0.34903516 2 16 O
0.23559000 0.82819458 0.35327166 1 17 Zn
0.43133565 0.82862854 0.35171666 2 18 O
0.73682067 0.50355917 0.35234625 1 19 Zn
0.93225649 0.48894020 0.35083070 2 20 O
0.23696604 0.50443699 0.35220551 1 21 Zn
0.43331619 0.49947179 0.34878360 2 22 O
0.73655948 0.16113761 0.35216339 1 23 Zn
0.93249111 0.16846611 0.35076981 2 24 O
0.49416984 0.16182855 0.28360615 1 25 Zn
0.99343653 0.82832663 0.28324604 1 26 Zn
0.49379289 0.82831400 0.28641197 1 27 Zn
0.99374420 0.49551187 0.28364161 1 28 Zn
0.49436928 0.49464981 0.28363555 1 29 Zn
0.99368931 0.16109467 0.28361396 1 30 Zn
0.18607297 0.16114712 0.28646747 2 31 O
0.68583944 0.82838922 0.28926810 2 32 O
0.18644838 0.82842407 0.28683286 2 33 O
0.68689999 0.49412825 0.28754045 2 34 O
0.18605769 0.49571583 0.28647493 2 35 O
0.68680963 0.16342809 0.28729977 2 36 O
0.24377239 0.99449454 0.25178082 1 37 Zn
0.43683925 0.99360637 0.25239785 2 38 O
0.73639896 0.66273332 0.25214254 1 39 Zn
0.93099517 0.66133893 0.25201826 2 40 O
0.24369953 0.66214704 0.25178683 1 41 Zn
0.43684176 0.66303805 0.25240712 2 42 O
0.74372636 0.32856461 0.25174853 1 43 Zn
0.93547497 0.32840447 0.25196918 2 44 O
0.24273293 0.32828543 0.25191184 1 45 Zn
0.43527985 0.32841339 0.25203044 2 46 O
0.73638802 0.99414810 0.25213616 1 47 Zn
0.93100004 0.99528671 0.25201680 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
0.67120102 0.32181850 0.44648915 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 0.8660 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000417 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7420 -92230.7525 -92230.7612 0.0095 -3.5144
Dipole moment in unit cell = 0.0000 0.0000 0.4023 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000194 Ry/Bohr/e
siesta: 2 -92230.7563 -92230.7359 -92230.7446 0.0314 -3.5168
Dipole moment in unit cell = 0.0000 0.0000 0.7675 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e
siesta: 3 -92230.7405 -92230.7498 -92230.7584 0.0038 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.7963 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e
siesta: 4 -92230.7402 -92230.7495 -92230.7582 0.0037 -3.5146
Dipole moment in unit cell = 0.0000 0.0000 0.8344 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e
siesta: 5 -92230.7400 -92230.7451 -92230.7537 0.0031 -3.5184
Dipole moment in unit cell = 0.0000 0.0000 0.8475 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 6 -92230.7398 -92230.7418 -92230.7504 0.0013 -3.5150
Dipole moment in unit cell = 0.0000 0.0000 0.8220 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e
siesta: 7 -92230.7398 -92230.7412 -92230.7498 0.0010 -3.5138
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: 8 -92230.7397 -92230.7397 -92230.7484 0.0006 -3.5154
Dipole moment in unit cell = 0.0000 0.0000 0.8354 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e
siesta: 9 -92230.7398 -92230.7397 -92230.7484 0.0006 -3.5159
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: 10 -92230.7397 -92230.7395 -92230.7482 0.0001 -3.5156
Dipole moment in unit cell = 0.0000 0.0000 0.8312 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7396
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.171351 -4.730249 -1.681120
----------------------------------------
Max 1.388803
Res 0.346002 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.087177 constrained
Stress-tensor-Voigt (kbar): -23.06 -33.03 -15.91 -0.09 -0.37 1.06
(Free)E + p*V (eV/cell) -92185.2097
Target enthalpy (eV/cell) -92230.7482
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 0.467 0.213 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.220 0.466 0.212 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.223
3 11.260 0.491 0.215 1.977 1.983 1.972 1.977 1.971 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.271 0.530 0.195 1.981 1.971 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.237 0.190 0.210
5 11.226 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.222
17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.203 0.391 0.218 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.220 0.238 0.220
21 11.215 0.345 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.199 0.389 0.218 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.008 0.005 0.006 0.220 0.237 0.220
25 11.186 0.361 0.230 1.981 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.203 0.374 0.223 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.187 0.362 0.229 1.981 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.225
30 11.204 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.202 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.225
41 11.202 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.192 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.171 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 0.229 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
52 11.168 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 0.228 0.225
53 11.170 0.327 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
54 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.229 0.228 0.229
71 11.154 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
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 0.249 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 11.209 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 0.479 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 6.781 1.895 -0.051 1.702 1.846 1.661 -0.085 -0.139 -0.080
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.786 1.855 -0.038 1.753 1.809 1.677 -0.096 -0.114 -0.089
0.006 0.004 0.008 0.006 0.005
10 6.771 1.900 -0.054 1.707 1.865 1.619 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.781 1.893 -0.050 1.698 1.851 1.661 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.819 1.873 -0.051 1.736 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.721 1.754 1.788 -0.094 -0.103 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.871 -0.050 1.733 1.739 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.726 1.756 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.818 1.873 -0.051 1.735 1.725 1.814 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.871 -0.047 1.726 1.756 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.762 1.731 1.763 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.766 1.741 1.755 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.772 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.044 1.760 1.755 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.759 1.763 1.775 -0.102 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.755 1.757 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.781 1.773 -0.105 -0.111 -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 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 2.546 1.665 0.010 0.116 0.392 0.140 0.012 0.022 0.019
0.006 0.046 0.052 0.052 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 915 MB
siesta: ==============================
Begin CG move = 58
==============================
outcoor: Atomic coordinates (fractional):
1.00524979 0.66157633 0.37381584 1 1 Zn
0.50588096 0.66195640 0.37718511 1 2 Zn
1.02610647 0.32844426 0.37375447 1 3 Zn
0.46403585 0.32830544 0.38014205 1 4 Zn
1.00492629 0.99502071 0.37374603 1 5 Zn
0.50602157 0.99471165 0.37703988 1 6 Zn
0.68676589 0.66006716 0.38971928 2 7 O
0.18417058 0.66336078 0.38718591 2 8 O
0.66673831 0.33094113 0.38729027 2 9 O
0.20900419 0.32826681 0.38484783 2 10 O
0.68711689 1.00160547 0.38872914 2 11 O
0.18386891 0.99305518 0.38714906 2 12 O
0.23710305 0.15194612 0.35220338 1 13 Zn
0.43336728 0.15746927 0.34880599 2 14 O
0.73545976 0.82930420 0.35619493 1 15 Zn
0.92864754 0.82824046 0.34904642 2 16 O
0.23564617 0.82819050 0.35324166 1 17 Zn
0.43139578 0.82850335 0.35177373 2 18 O
0.73686028 0.50360197 0.35233928 1 19 Zn
0.93227593 0.48896072 0.35080736 2 20 O
0.23708089 0.50443718 0.35220077 1 21 Zn
0.43343262 0.49946596 0.34884414 2 22 O
0.73668465 0.16089184 0.35216329 1 23 Zn
0.93246315 0.16844214 0.35074728 2 24 O
0.49430585 0.16180790 0.28357902 1 25 Zn
0.99356652 0.82829722 0.28325847 1 26 Zn
0.49389663 0.82826739 0.28642375 1 27 Zn
0.99379032 0.49542239 0.28362550 1 28 Zn
0.49441967 0.49470030 0.28362235 1 29 Zn
0.99375946 0.16116907 0.28360879 1 30 Zn
0.18607096 0.16112500 0.28646693 2 31 O
0.68602613 0.82842936 0.28921687 2 32 O
0.18647612 0.82842609 0.28682893 2 33 O
0.68706038 0.49415541 0.28754402 2 34 O
0.18609439 0.49574298 0.28647391 2 35 O
0.68696716 0.16339951 0.28731978 2 36 O
0.24379872 0.99452753 0.25177807 1 37 Zn
0.43683774 0.99340754 0.25240006 2 38 O
0.73642120 0.66276821 0.25212408 1 39 Zn
0.93126543 0.66133839 0.25199979 2 40 O
0.24376239 0.66213570 0.25178107 1 41 Zn
0.43683700 0.66323415 0.25239790 2 42 O
0.74366050 0.32853669 0.25175758 1 43 Zn
0.93538489 0.32838932 0.25196769 2 44 O
0.24273978 0.32830410 0.25191187 1 45 Zn
0.43527897 0.32843360 0.25195712 2 46 O
0.73641614 0.99407198 0.25215446 1 47 Zn
0.93127115 0.99533347 0.25201042 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
0.67094798 0.32192811 0.44647497 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 0.8210 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7407 -92230.7352 -92230.7438 0.0265 -3.5165
Dipole moment in unit cell = 0.0000 0.0000 0.9515 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e
siesta: 2 -92230.7418 -92230.7398 -92230.7484 0.0108 -3.5176
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: 3 -92230.7409 -92230.7386 -92230.7473 0.0083 -3.5167
Dipole moment in unit cell = 0.0000 0.0000 0.8227 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e
siesta: 4 -92230.7408 -92230.7399 -92230.7485 0.0020 -3.5137
Dipole moment in unit cell = 0.0000 0.0000 0.8205 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e
siesta: 5 -92230.7408 -92230.7399 -92230.7485 0.0018 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.8359 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e
siesta: 6 -92230.7406 -92230.7403 -92230.7489 0.0005 -3.5167
Dipole moment in unit cell = 0.0000 0.0000 0.8282 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7403
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.082398 -4.699240 -1.696216
----------------------------------------
Max 1.389001
Res 0.345693 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.051536 constrained
Stress-tensor-Voigt (kbar): -23.05 -33.05 -15.91 -0.09 -0.36 1.07
(Free)E + p*V (eV/cell) -92185.2008
Target enthalpy (eV/cell) -92230.7489
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 11.226 0.468 0.213 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.218 0.464 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.223
3 11.261 0.493 0.215 1.977 1.983 1.972 1.977 1.971 0.007
0.003 0.002 0.004 0.008 0.238 0.181 0.230
4 11.270 0.529 0.195 1.981 1.971 1.972 1.981 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.190 0.210
5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.203 0.391 0.218 1.983 1.974 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.220 0.238 0.220
21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.388 0.218 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.237 0.220
25 11.188 0.363 0.229 1.981 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
26 11.202 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.203 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.204 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.189 0.364 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.379 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.202 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.225
49 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
52 11.168 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 0.228 0.225
53 11.170 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 0.228 0.226
54 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.229 0.228 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 0.228 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 0.249 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 11.209 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 0.479 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 6.782 1.895 -0.051 1.702 1.846 1.662 -0.085 -0.139 -0.080
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.786 1.855 -0.038 1.753 1.809 1.676 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.771 1.900 -0.054 1.707 1.865 1.619 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.781 1.893 -0.050 1.698 1.851 1.661 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.819 1.873 -0.051 1.735 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.811 1.871 -0.050 1.721 1.755 1.787 -0.094 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.871 -0.050 1.733 1.740 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.726 1.756 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.735 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.871 -0.047 1.726 1.756 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.762 1.731 1.763 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.766 1.741 1.755 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.772 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.755 1.756 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.044 1.760 1.755 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.859 -0.045 1.759 1.763 1.775 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.755 1.756 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.781 1.773 -0.105 -0.111 -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 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 6.777 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 1.875 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 2.546 1.665 0.010 0.116 0.393 0.140 0.012 0.022 0.019
0.006 0.046 0.052 0.052 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 24. Mean atomic displacement = 0.0042
* Maximum dynamic memory allocated = 916 MB
siesta: ==============================
Begin CG move = 59
==============================
outcoor: Atomic coordinates (fractional):
1.00498652 0.66157416 0.37378246 1 1 Zn
0.50583648 0.66197003 0.37718093 1 2 Zn
1.02608536 0.32839520 0.37361703 1 3 Zn
0.46413287 0.32830786 0.38001245 1 4 Zn
1.00481360 0.99505231 0.37372076 1 5 Zn
0.50611445 0.99464656 0.37707212 1 6 Zn
0.68675636 0.66005138 0.38973947 2 7 O
0.18424105 0.66343682 0.38718610 2 8 O
0.66688344 0.33096977 0.38731514 2 9 O
0.20832906 0.32823276 0.38481436 2 10 O
0.68703181 1.00176457 0.38867788 2 11 O
0.18395307 0.99305950 0.38712702 2 12 O
0.23694217 0.15211476 0.35220735 1 13 Zn
0.43313583 0.15729911 0.34881801 2 14 O
0.73562708 0.82932442 0.35613562 1 15 Zn
0.92871711 0.82816199 0.34900801 2 16 O
0.23566319 0.82823892 0.35322377 1 17 Zn
0.43131527 0.82838771 0.35166805 2 18 O
0.73676047 0.50373412 0.35229413 1 19 Zn
0.93198254 0.48917971 0.35081652 2 20 O
0.23687691 0.50421450 0.35219109 1 21 Zn
0.43325549 0.49959303 0.34886979 2 22 O
0.73659481 0.16086079 0.35215315 1 23 Zn
0.93217033 0.16815861 0.35075641 2 24 O
0.49426619 0.16189748 0.28365938 1 25 Zn
0.99359021 0.82827361 0.28326820 1 26 Zn
0.49357328 0.82828331 0.28633451 1 27 Zn
0.99370712 0.49547730 0.28364783 1 28 Zn
0.49429238 0.49461824 0.28366586 1 29 Zn
0.99372281 0.16099388 0.28360397 1 30 Zn
0.18587995 0.16108402 0.28645310 2 31 O
0.68565493 0.82846425 0.28925304 2 32 O
0.18618971 0.82842657 0.28682982 2 33 O
0.68685630 0.49397143 0.28757023 2 34 O
0.18583486 0.49572759 0.28646328 2 35 O
0.68665995 0.16358435 0.28729882 2 36 O
0.24377829 0.99452954 0.25180364 1 37 Zn
0.43668111 0.99364504 0.25233749 2 38 O
0.73614054 0.66279260 0.25217518 1 39 Zn
0.93084860 0.66136641 0.25201061 2 40 O
0.24376232 0.66205967 0.25180286 1 41 Zn
0.43666414 0.66304331 0.25237222 2 42 O
0.74367400 0.32858211 0.25176695 1 43 Zn
0.93559649 0.32842875 0.25200172 2 44 O
0.24274211 0.32830150 0.25192087 1 45 Zn
0.43513172 0.32836304 0.25199442 2 46 O
0.73611304 0.99393962 0.25221489 1 47 Zn
0.93082021 0.99531388 0.25199116 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
0.67172530 0.32160953 0.44656343 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 0.8701 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000419 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7422 -92230.7623 -92230.7709 0.0150 -3.5169
Dipole moment in unit cell = 0.0000 0.0000 0.5050 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000243 Ry/Bohr/e
siesta: 2 -92230.7477 -92230.7418 -92230.7504 0.0156 -3.5037
Dipole moment in unit cell = 0.0000 0.0000 0.8004 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 3 -92230.7421 -92230.7581 -92230.7668 0.0118 -3.5137
Dipole moment in unit cell = 0.0000 0.0000 0.7884 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000380 Ry/Bohr/e
siesta: 4 -92230.7421 -92230.7515 -92230.7601 0.0069 -3.5130
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: 5 -92230.7420 -92230.7448 -92230.7534 0.0022 -3.5149
Dipole moment in unit cell = 0.0000 0.0000 0.8356 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e
siesta: 6 -92230.7420 -92230.7427 -92230.7513 0.0007 -3.5156
Dipole moment in unit cell = 0.0000 0.0000 0.8461 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 7 -92230.7420 -92230.7426 -92230.7512 0.0007 -3.5160
Dipole moment in unit cell = 0.0000 0.0000 0.8390 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e
siesta: 8 -92230.7419 -92230.7419 -92230.7505 0.0002 -3.5151
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: E_KS(eV) = -92230.7419
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.245526 -4.669604 -1.601094
----------------------------------------
Max 1.389097
Res 0.345831 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.076934 constrained
Stress-tensor-Voigt (kbar): -23.21 -33.00 -15.88 -0.09 -0.34 1.08
(Free)E + p*V (eV/cell) -92185.1525
Target enthalpy (eV/cell) -92230.7505
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 0.468 0.213 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.218 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.223
3 11.260 0.491 0.215 1.977 1.983 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.269 0.529 0.195 1.981 1.971 1.972 1.982 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.189 0.210
5 11.226 0.469 0.212 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.222
17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.202 0.390 0.218 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.220
21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.387 0.219 1.983 1.975 1.974 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.220 0.237 0.220
25 11.187 0.361 0.229 1.981 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
26 11.202 0.375 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 0.229
27 11.203 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.188 0.363 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.171 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 0.229 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 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 0.228 0.225
52 11.168 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 0.228 0.225
53 11.170 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 0.228 0.226
54 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.229 0.228 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 0.228 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 0.249 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 11.209 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 0.479 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 6.781 1.895 -0.051 1.702 1.845 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.784 1.855 -0.038 1.752 1.807 1.676 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.772 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.699 1.851 1.661 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.819 1.873 -0.051 1.735 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.755 1.788 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.871 -0.050 1.733 1.739 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.726 1.757 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.871 -0.047 1.726 1.757 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.762 1.731 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.768 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.772 1.732 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.761 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.756 1.756 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.759 1.763 1.775 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 1.766 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 2.547 1.667 0.010 0.116 0.393 0.139 0.012 0.022 0.018
0.006 0.046 0.052 0.052 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 917 MB
siesta: ==============================
Begin CG move = 60
==============================
outcoor: Atomic coordinates (fractional):
1.00502200 0.66157445 0.37378696 1 1 Zn
0.50584247 0.66196820 0.37718149 1 2 Zn
1.02608821 0.32840181 0.37363556 1 3 Zn
0.46411979 0.32830753 0.38002991 1 4 Zn
1.00482878 0.99504805 0.37372417 1 5 Zn
0.50610194 0.99465533 0.37706778 1 6 Zn
0.68675764 0.66005351 0.38973674 2 7 O
0.18423155 0.66342658 0.38718607 2 8 O
0.66686388 0.33096591 0.38731179 2 9 O
0.20842005 0.32823735 0.38481887 2 10 O
0.68704328 1.00174313 0.38868479 2 11 O
0.18394173 0.99305892 0.38712999 2 12 O
0.23696385 0.15209203 0.35220682 1 13 Zn
0.43316702 0.15732205 0.34881639 2 14 O
0.73560453 0.82932169 0.35614361 1 15 Zn
0.92870773 0.82817257 0.34901319 2 16 O
0.23566089 0.82823239 0.35322618 1 17 Zn
0.43132612 0.82840330 0.35168230 2 18 O
0.73677392 0.50371631 0.35230022 1 19 Zn
0.93202208 0.48915020 0.35081528 2 20 O
0.23690440 0.50424451 0.35219239 1 21 Zn
0.43327936 0.49957591 0.34886634 2 22 O
0.73660692 0.16086497 0.35215452 1 23 Zn
0.93220980 0.16819682 0.35075518 2 24 O
0.49427154 0.16188541 0.28364855 1 25 Zn
0.99358702 0.82827679 0.28326689 1 26 Zn
0.49361686 0.82828117 0.28634654 1 27 Zn
0.99371833 0.49546990 0.28364482 1 28 Zn
0.49430953 0.49462930 0.28365999 1 29 Zn
0.99372775 0.16101749 0.28360462 1 30 Zn
0.18590569 0.16108954 0.28645497 2 31 O
0.68570496 0.82845955 0.28924816 2 32 O
0.18622831 0.82842650 0.28682970 2 33 O
0.68688380 0.49399623 0.28756670 2 34 O
0.18586984 0.49572966 0.28646471 2 35 O
0.68670136 0.16355944 0.28730164 2 36 O
0.24378104 0.99452927 0.25180020 1 37 Zn
0.43670222 0.99361303 0.25234592 2 38 O
0.73617836 0.66278931 0.25216829 1 39 Zn
0.93090478 0.66136263 0.25200915 2 40 O
0.24376233 0.66206992 0.25179993 1 41 Zn
0.43668744 0.66306903 0.25237568 2 42 O
0.74367218 0.32857599 0.25176569 1 43 Zn
0.93556798 0.32842344 0.25199714 2 44 O
0.24274180 0.32830185 0.25191966 1 45 Zn
0.43515157 0.32837255 0.25198939 2 46 O
0.73615389 0.99395746 0.25220675 1 47 Zn
0.93088098 0.99531652 0.25199376 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
0.67162054 0.32165247 0.44655151 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 0.8321 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 -92230.7420 -92230.7391 -92230.7477 0.0006 -3.5150
Dipole moment in unit cell = 0.0000 0.0000 0.8983 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000433 Ry/Bohr/e
siesta: 2 -92230.7420 -92230.7418 -92230.7505 0.0027 -3.5185
Dipole moment in unit cell = 0.0000 0.0000 0.8407 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e
siesta: 3 -92230.7419 -92230.7394 -92230.7481 0.0005 -3.5155
Dipole moment in unit cell = 0.0000 0.0000 0.8362 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e
siesta: 4 -92230.7420 -92230.7409 -92230.7495 0.0002 -3.5154
Dipole moment in unit cell = 0.0000 0.0000 0.8390 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7413
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.226607 -4.669145 -1.613488
----------------------------------------
Max 1.388913
Res 0.345748 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.065568 constrained
Stress-tensor-Voigt (kbar): -23.19 -33.01 -15.89 -0.09 -0.34 1.08
(Free)E + p*V (eV/cell) -92185.1567
Target enthalpy (eV/cell) -92230.7500
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 0.468 0.213 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.218 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.223
3 11.260 0.491 0.215 1.977 1.983 1.972 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.269 0.529 0.195 1.981 1.971 1.972 1.982 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.189 0.210
5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.222
17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.202 0.390 0.218 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.220
21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.387 0.219 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.220 0.237 0.220
25 11.187 0.361 0.229 1.981 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
26 11.202 0.375 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 0.229
27 11.203 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.204 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.188 0.363 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.171 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 0.229 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 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 0.228 0.225
52 11.168 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 0.228 0.225
53 11.170 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 0.228 0.226
54 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.229 0.228 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 0.228 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 0.249 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 11.209 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 0.479 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 6.781 1.895 -0.051 1.702 1.845 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.784 1.855 -0.038 1.752 1.807 1.676 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.772 1.900 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.699 1.851 1.661 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.819 1.873 -0.051 1.735 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.755 1.788 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.871 -0.050 1.733 1.739 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.726 1.757 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.871 -0.047 1.726 1.757 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.762 1.731 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.768 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.772 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.761 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.759 1.763 1.775 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 6.777 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 1.875 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 2.547 1.667 0.010 0.116 0.393 0.139 0.012 0.022 0.018
0.006 0.046 0.052 0.052 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 25. Mean atomic displacement = 0.0036
* Maximum dynamic memory allocated = 917 MB
siesta: ==============================
Begin CG move = 61
==============================
outcoor: Atomic coordinates (fractional):
1.00531400 0.66156700 0.37382620 1 1 Zn
0.50591595 0.66205440 0.37712069 1 2 Zn
1.02557467 0.32841647 0.37355902 1 3 Zn
0.46429829 0.32834946 0.37997327 1 4 Zn
1.00497916 0.99504385 0.37374614 1 5 Zn
0.50601533 0.99441064 0.37703479 1 6 Zn
0.68658364 0.66010562 0.38974378 2 7 O
0.18407252 0.66337031 0.38716086 2 8 O
0.66687394 0.33101075 0.38739858 2 9 O
0.20801205 0.32821370 0.38481016 2 10 O
0.68706647 1.00185523 0.38864112 2 11 O
0.18384390 0.99313785 0.38712020 2 12 O
0.23676125 0.15215575 0.35220686 1 13 Zn
0.43298697 0.15725586 0.34888737 2 14 O
0.73567259 0.82928420 0.35614654 1 15 Zn
0.92863502 0.82823919 0.34898055 2 16 O
0.23569003 0.82820100 0.35318220 1 17 Zn
0.43139014 0.82830596 0.35162250 2 18 O
0.73664658 0.50378468 0.35231147 1 19 Zn
0.93173290 0.48926566 0.35080920 2 20 O
0.23673538 0.50428997 0.35221464 1 21 Zn
0.43310065 0.49963837 0.34894744 2 22 O
0.73663938 0.16073164 0.35211797 1 23 Zn
0.93191046 0.16799737 0.35073774 2 24 O
0.49426080 0.16180971 0.28367026 1 25 Zn
0.99359105 0.82826032 0.28322887 1 26 Zn
0.49351219 0.82824778 0.28629089 1 27 Zn
0.99362009 0.49554237 0.28362564 1 28 Zn
0.49429305 0.49464273 0.28368295 1 29 Zn
0.99365289 0.16095895 0.28359532 1 30 Zn
0.18572869 0.16105369 0.28645417 2 31 O
0.68539917 0.82848602 0.28925070 2 32 O
0.18604922 0.82840850 0.28681086 2 33 O
0.68674856 0.49388357 0.28758357 2 34 O
0.18568420 0.49571478 0.28646227 2 35 O
0.68657758 0.16370996 0.28730911 2 36 O
0.24371876 0.99453251 0.25179591 1 37 Zn
0.43656143 0.99368205 0.25231342 2 38 O
0.73589012 0.66285796 0.25217968 1 39 Zn
0.93067529 0.66139137 0.25200475 2 40 O
0.24370562 0.66203488 0.25180120 1 41 Zn
0.43654119 0.66303054 0.25234942 2 42 O
0.74367339 0.32856648 0.25176231 1 43 Zn
0.93558539 0.32838496 0.25203178 2 44 O
0.24265067 0.32831532 0.25190804 1 45 Zn
0.43500994 0.32835683 0.25195288 2 46 O
0.73585043 0.99392497 0.25224204 1 47 Zn
0.93062094 0.99527868 0.25198195 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
0.67248225 0.32123956 0.44654730 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 0.7867 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7433 -92230.7691 -92230.7777 0.0061 -3.5126
Dipole moment in unit cell = 0.0000 0.0000 1.5893 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000766 Ry/Bohr/e
siesta: 2 -92230.7648 -92230.7377 -92230.7463 0.0468 -3.5548
Dipole moment in unit cell = 0.0000 0.0000 0.8761 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e
siesta: 3 -92230.7427 -92230.7656 -92230.7747 0.0051 -3.5152
Dipole moment in unit cell = 0.0000 0.0000 0.8761 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e
siesta: 4 -92230.7427 -92230.7656 -92230.7742 0.0051 -3.5152
Dipole moment in unit cell = 0.0000 0.0000 0.8277 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e
siesta: 5 -92230.7428 -92230.7514 -92230.7600 0.0020 -3.5113
Dipole moment in unit cell = 0.0000 0.0000 0.8347 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e
siesta: 6 -92230.7427 -92230.7512 -92230.7598 0.0019 -3.5116
Dipole moment in unit cell = 0.0000 0.0000 0.8426 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000406 Ry/Bohr/e
siesta: 7 -92230.7427 -92230.7449 -92230.7535 0.0010 -3.5148
Dipole moment in unit cell = 0.0000 0.0000 0.8497 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 8 -92230.7427 -92230.7447 -92230.7533 0.0009 -3.5150
Dipole moment in unit cell = 0.0000 0.0000 0.8446 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e
siesta: 9 -92230.7427 -92230.7428 -92230.7514 0.0003 -3.5141
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: E_KS(eV) = -92230.7428
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.305402 -4.659901 -1.555969
----------------------------------------
Max 1.389051
Res 0.345727 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.073570 constrained
Stress-tensor-Voigt (kbar): -23.41 -32.99 -15.93 -0.09 -0.34 1.04
(Free)E + p*V (eV/cell) -92185.0024
Target enthalpy (eV/cell) -92230.7514
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 0.467 0.213 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.181 0.226
2 11.218 0.463 0.214 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
3 11.261 0.492 0.215 1.977 1.983 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.268 0.529 0.195 1.981 1.971 1.972 1.982 1.973 0.007
0.007 0.004 0.003 0.009 0.237 0.188 0.210
5 11.226 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.215 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.221
21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.219 0.237 0.221
25 11.188 0.362 0.229 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
26 11.202 0.375 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 0.229
27 11.203 0.373 0.223 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.226
41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.196 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.171 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 0.229 0.225
50 11.172 0.332 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 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 0.228 0.225
52 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.170 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 0.228 0.225
54 11.171 0.332 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.229 0.228 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 0.228 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 0.249 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 11.209 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 0.479 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 6.782 1.895 -0.051 1.703 1.845 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.855 -0.038 1.753 1.809 1.676 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.771 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.781 1.893 -0.050 1.698 1.851 1.661 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.755 1.787 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.726 1.757 1.760 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.734 1.726 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.870 -0.047 1.726 1.757 1.761 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.761 1.732 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.804 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.768 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.815 1.862 -0.045 1.773 1.732 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.761 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.817 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.859 -0.045 1.759 1.763 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.817 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 1.766 1.781 1.773 -0.105 -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 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 2.545 1.667 0.010 0.116 0.393 0.138 0.012 0.022 0.018
0.006 0.046 0.052 0.052 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 918 MB
siesta: ==============================
Begin CG move = 62
==============================
outcoor: Atomic coordinates (fractional):
1.00524389 0.66156879 0.37381678 1 1 Zn
0.50589831 0.66203370 0.37713529 1 2 Zn
1.02569798 0.32841295 0.37357740 1 3 Zn
0.46425543 0.32833939 0.37998687 1 4 Zn
1.00494306 0.99504486 0.37374086 1 5 Zn
0.50603612 0.99446940 0.37704271 1 6 Zn
0.68662542 0.66009311 0.38974209 2 7 O
0.18411070 0.66338382 0.38716691 2 8 O
0.66687153 0.33099999 0.38737774 2 9 O
0.20811002 0.32821938 0.38481225 2 10 O
0.68706090 1.00182831 0.38865160 2 11 O
0.18386739 0.99311889 0.38712255 2 12 O
0.23680990 0.15214045 0.35220685 1 13 Zn
0.43303020 0.15727175 0.34887033 2 14 O
0.73565625 0.82929320 0.35614583 1 15 Zn
0.92865248 0.82822319 0.34898839 2 16 O
0.23568303 0.82820854 0.35319276 1 17 Zn
0.43137477 0.82832933 0.35163686 2 18 O
0.73667715 0.50376826 0.35230877 1 19 Zn
0.93180234 0.48923794 0.35081066 2 20 O
0.23677597 0.50427905 0.35220930 1 21 Zn
0.43314356 0.49962337 0.34892796 2 22 O
0.73663159 0.16076365 0.35212675 1 23 Zn
0.93198234 0.16804527 0.35074193 2 24 O
0.49426337 0.16182789 0.28366505 1 25 Zn
0.99359008 0.82826428 0.28323799 1 26 Zn
0.49353732 0.82825580 0.28630425 1 27 Zn
0.99364368 0.49552496 0.28363024 1 28 Zn
0.49429701 0.49463950 0.28367744 1 29 Zn
0.99367086 0.16097301 0.28359755 1 30 Zn
0.18577119 0.16106230 0.28645436 2 31 O
0.68547260 0.82847966 0.28925009 2 32 O
0.18609222 0.82841282 0.28681539 2 33 O
0.68678104 0.49391062 0.28757952 2 34 O
0.18572877 0.49571835 0.28646286 2 35 O
0.68660730 0.16367382 0.28730732 2 36 O
0.24373372 0.99453174 0.25179694 1 37 Zn
0.43659524 0.99366547 0.25232123 2 38 O
0.73595933 0.66284147 0.25217694 1 39 Zn
0.93073040 0.66138447 0.25200581 2 40 O
0.24371924 0.66204329 0.25180090 1 41 Zn
0.43657631 0.66303978 0.25235573 2 42 O
0.74367310 0.32856876 0.25176312 1 43 Zn
0.93558121 0.32839420 0.25202346 2 44 O
0.24267255 0.32831208 0.25191083 1 45 Zn
0.43504395 0.32836060 0.25196165 2 46 O
0.73592330 0.99393277 0.25223357 1 47 Zn
0.93068338 0.99528776 0.25198478 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
0.67227533 0.32133871 0.44654831 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)
Dipole moment in unit cell = 0.0000 0.0000 0.8580 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7428 -92230.7363 -92230.7449 0.0014 -3.5149
Dipole moment in unit cell = 0.0000 0.0000 0.6658 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: 2 -92230.7446 -92230.7429 -92230.7515 0.0100 -3.5093
Dipole moment in unit cell = 0.0000 0.0000 0.8393 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e
siesta: 3 -92230.7428 -92230.7370 -92230.7456 0.0008 -3.5142
Dipole moment in unit cell = 0.0000 0.0000 0.8389 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e
siesta: 4 -92230.7428 -92230.7377 -92230.7463 0.0006 -3.5143
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: 5 -92230.7428 -92230.7404 -92230.7490 0.0003 -3.5148
Dipole moment in unit cell = 0.0000 0.0000 0.8456 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7418
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.274913 -4.662195 -1.566701
----------------------------------------
Max 1.389011
Res 0.345662 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.052243 constrained
Stress-tensor-Voigt (kbar): -23.38 -33.00 -15.93 -0.10 -0.34 1.04
(Free)E + p*V (eV/cell) -92185.0146
Target enthalpy (eV/cell) -92230.7504
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 0.467 0.213 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.218 0.464 0.214 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
3 11.260 0.491 0.215 1.977 1.983 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.268 0.529 0.195 1.981 1.971 1.972 1.982 1.973 0.007
0.007 0.004 0.003 0.009 0.237 0.188 0.210
5 11.226 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.215 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.221
21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.386 0.219 1.983 1.975 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.219 0.237 0.221
25 11.188 0.362 0.229 1.981 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
26 11.202 0.375 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 0.229
27 11.203 0.373 0.223 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.189 0.364 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.171 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 0.229 0.225
50 11.172 0.332 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 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 0.228 0.225
52 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.170 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 0.228 0.226
54 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.229 0.228 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 0.228 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 0.249 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 11.209 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 0.479 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 6.782 1.895 -0.051 1.702 1.845 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.855 -0.038 1.753 1.808 1.676 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.771 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.781 1.893 -0.050 1.699 1.851 1.661 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.755 1.787 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.726 1.757 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.734 1.726 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.870 -0.048 1.726 1.757 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.762 1.731 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.804 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.768 1.742 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.773 1.732 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.761 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.817 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.859 -0.045 1.759 1.763 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.817 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 1.766 1.781 1.773 -0.105 -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 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 2.546 1.667 0.010 0.116 0.393 0.138 0.012 0.022 0.018
0.006 0.046 0.052 0.052 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 26. Mean atomic displacement = 0.0027
* Maximum dynamic memory allocated = 918 MB
siesta: ==============================
Begin CG move = 63
==============================
outcoor: Atomic coordinates (fractional):
1.00508444 0.66165795 0.37381493 1 1 Zn
0.50591821 0.66206905 0.37708814 1 2 Zn
1.02531571 0.32836173 0.37359377 1 3 Zn
0.46417011 0.32831425 0.38000786 1 4 Zn
1.00487165 0.99495799 0.37374866 1 5 Zn
0.50603265 0.99445908 0.37701949 1 6 Zn
0.68650947 0.66018682 0.38974926 2 7 O
0.18418046 0.66342125 0.38717381 2 8 O
0.66675697 0.33102439 0.38740957 2 9 O
0.20778314 0.32825533 0.38480385 2 10 O
0.68701640 1.00178835 0.38863127 2 11 O
0.18388822 0.99306822 0.38713254 2 12 O
0.23671727 0.15219635 0.35219604 1 13 Zn
0.43294321 0.15727813 0.34894689 2 14 O
0.73560033 0.82926627 0.35618670 1 15 Zn
0.92860763 0.82824618 0.34899055 2 16 O
0.23569040 0.82819374 0.35316916 1 17 Zn
0.43135865 0.82828421 0.35160067 2 18 O
0.73658643 0.50374433 0.35234621 1 19 Zn
0.93158225 0.48940773 0.35079701 2 20 O
0.23676441 0.50426768 0.35221523 1 21 Zn
0.43298805 0.49962782 0.34898788 2 22 O
0.73662379 0.16072648 0.35211570 1 23 Zn
0.93184651 0.16792697 0.35070818 2 24 O
0.49417384 0.16178005 0.28364542 1 25 Zn
0.99346676 0.82827755 0.28319529 1 26 Zn
0.49353019 0.82826404 0.28629736 1 27 Zn
0.99356328 0.49560480 0.28359433 1 28 Zn
0.49425753 0.49460927 0.28366023 1 29 Zn
0.99363721 0.16094492 0.28358381 1 30 Zn
0.18568952 0.16104499 0.28645809 2 31 O
0.68533966 0.82847412 0.28924680 2 32 O
0.18611152 0.82838647 0.28679778 2 33 O
0.68671984 0.49392438 0.28758847 2 34 O
0.18567991 0.49572717 0.28647695 2 35 O
0.68660601 0.16373030 0.28732486 2 36 O
0.24363576 0.99455514 0.25177716 1 37 Zn
0.43652618 0.99358922 0.25233387 2 38 O
0.73591852 0.66283075 0.25215604 1 39 Zn
0.93061554 0.66139480 0.25198491 2 40 O
0.24360778 0.66202523 0.25178578 1 41 Zn
0.43651257 0.66306800 0.25235023 2 42 O
0.74368771 0.32854806 0.25174396 1 43 Zn
0.93544807 0.32834426 0.25202974 2 44 O
0.24250527 0.32829064 0.25190934 1 45 Zn
0.43499149 0.32838089 0.25193676 2 46 O
0.73591365 0.99398060 0.25221835 1 47 Zn
0.93056809 0.99526022 0.25197984 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
0.67313444 0.32090037 0.44655646 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)
Dipole moment in unit cell = 0.0000 0.0000 0.8254 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7437 -92230.7449 -92230.7536 0.0046 -3.5118
Dipole moment in unit cell = 0.0000 0.0000 1.1712 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e
siesta: 2 -92230.7484 -92230.7416 -92230.7502 0.0231 -3.5305
Dipole moment in unit cell = 0.0000 0.0000 0.8728 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000421 Ry/Bohr/e
siesta: 3 -92230.7434 -92230.7446 -92230.7533 0.0037 -3.5139
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: 4 -92230.7433 -92230.7445 -92230.7531 0.0035 -3.5138
Dipole moment in unit cell = 0.0000 0.0000 0.8396 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e
siesta: 5 -92230.7432 -92230.7438 -92230.7524 0.0011 -3.5132
Dipole moment in unit cell = 0.0000 0.0000 0.8499 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 6 -92230.7432 -92230.7433 -92230.7519 0.0007 -3.5142
Dipole moment in unit cell = 0.0000 0.0000 0.8475 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 7 -92230.7432 -92230.7433 -92230.7519 0.0006 -3.5141
Dipole moment in unit cell = 0.0000 0.0000 0.8465 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 8 -92230.7433 -92230.7432 -92230.7518 0.0001 -3.5134
Dipole moment in unit cell = 0.0000 0.0000 0.8465 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7432
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.496196 -4.646361 -1.546037
----------------------------------------
Max 1.388816
Res 0.345480 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.050100 constrained
Stress-tensor-Voigt (kbar): -23.28 -33.01 -15.92 -0.10 -0.32 1.01
(Free)E + p*V (eV/cell) -92185.0847
Target enthalpy (eV/cell) -92230.7518
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 0.468 0.213 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.217 0.463 0.214 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.222
3 11.261 0.492 0.215 1.977 1.983 1.972 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.267 0.528 0.195 1.981 1.971 1.972 1.982 1.973 0.007
0.007 0.004 0.003 0.009 0.237 0.188 0.210
5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.218 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.216 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.221
21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.219 0.237 0.221
25 11.189 0.364 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
26 11.203 0.376 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 0.229
27 11.202 0.372 0.224 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.190 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.196 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.202 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.171 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 0.229 0.225
50 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 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 0.229 0.225
52 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.170 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 0.228 0.225
54 11.172 0.332 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.229 0.228 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 0.228 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 0.249 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 11.209 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 6.782 1.895 -0.051 1.703 1.846 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.785 1.855 -0.038 1.753 1.808 1.676 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.771 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.699 1.851 1.662 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.048 1.705 1.842 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.755 1.787 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.726 1.757 1.760 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.734 1.726 1.814 -0.097 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.798 1.870 -0.047 1.726 1.757 1.761 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.761 1.731 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.045 1.773 1.729 1.772 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.767 1.742 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.755 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.859 -0.045 1.759 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.755 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 1.766 1.781 1.773 -0.105 -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 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 2.545 1.668 0.010 0.116 0.393 0.138 0.012 0.022 0.018
0.006 0.046 0.052 0.051 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 918 MB
siesta: ==============================
Begin CG move = 64
==============================
outcoor: Atomic coordinates (fractional):
1.00482933 0.66180060 0.37381198 1 1 Zn
0.50595005 0.66212560 0.37701269 1 2 Zn
1.02470407 0.32827978 0.37361996 1 3 Zn
0.46403360 0.32827402 0.38004144 1 4 Zn
1.00475741 0.99481901 0.37376112 1 5 Zn
0.50602710 0.99444258 0.37698234 1 6 Zn
0.68632394 0.66033676 0.38976073 2 7 O
0.18429207 0.66348112 0.38718485 2 8 O
0.66657367 0.33106343 0.38746049 2 9 O
0.20726014 0.32831284 0.38479041 2 10 O
0.68694519 1.00172442 0.38859873 2 11 O
0.18392153 0.99298714 0.38714851 2 12 O
0.23656907 0.15228579 0.35217875 1 13 Zn
0.43280402 0.15728834 0.34906940 2 14 O
0.73551088 0.82922319 0.35625208 1 15 Zn
0.92853588 0.82828295 0.34899402 2 16 O
0.23570219 0.82817007 0.35313139 1 17 Zn
0.43133286 0.82821203 0.35154278 2 18 O
0.73644127 0.50370604 0.35240612 1 19 Zn
0.93123010 0.48967940 0.35077517 2 20 O
0.23674593 0.50424949 0.35222471 1 21 Zn
0.43273924 0.49963493 0.34908374 2 22 O
0.73661131 0.16066701 0.35209803 1 23 Zn
0.93162920 0.16773769 0.35065419 2 24 O
0.49403058 0.16170351 0.28361401 1 25 Zn
0.99326943 0.82829879 0.28312696 1 26 Zn
0.49351878 0.82827723 0.28628634 1 27 Zn
0.99343465 0.49573254 0.28353686 1 28 Zn
0.49419437 0.49456089 0.28363270 1 29 Zn
0.99358336 0.16089999 0.28356183 1 30 Zn
0.18555885 0.16101729 0.28646406 2 31 O
0.68512697 0.82846525 0.28924154 2 32 O
0.18614239 0.82834430 0.28676961 2 33 O
0.68662192 0.49394638 0.28760278 2 34 O
0.18560172 0.49574127 0.28649951 2 35 O
0.68660395 0.16382066 0.28735293 2 36 O
0.24347903 0.99459260 0.25174551 1 37 Zn
0.43641570 0.99346720 0.25235411 2 38 O
0.73585321 0.66281359 0.25212259 1 39 Zn
0.93043176 0.66141132 0.25195148 2 40 O
0.24342944 0.66199633 0.25176158 1 41 Zn
0.43641058 0.66311315 0.25234143 2 42 O
0.74371107 0.32851495 0.25171330 1 43 Zn
0.93523504 0.32826437 0.25203979 2 44 O
0.24223761 0.32825633 0.25190695 1 45 Zn
0.43490756 0.32841336 0.25189693 2 46 O
0.73589820 0.99405713 0.25219399 1 47 Zn
0.93038363 0.99521615 0.25197194 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
0.67450901 0.32019904 0.44656950 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 0.8161 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7428 -92230.7460 -92230.7546 0.0285 -3.5100
Dipole moment in unit cell = 0.0000 0.0000 1.3375 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000645 Ry/Bohr/e
siesta: 2 -92230.7541 -92230.7386 -92230.7472 0.0359 -3.5393
Dipole moment in unit cell = 0.0000 0.0000 1.0019 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e
siesta: 3 -92230.7428 -92230.7438 -92230.7526 0.0171 -3.5182
Dipole moment in unit cell = 0.0000 0.0000 0.9212 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e
siesta: 4 -92230.7422 -92230.7432 -92230.7517 0.0122 -3.5150
Dipole moment in unit cell = 0.0000 0.0000 0.8079 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: 5 -92230.7427 -92230.7415 -92230.7501 0.0074 -3.5113
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: 6 -92230.7421 -92230.7414 -92230.7500 0.0033 -3.5140
Dipole moment in unit cell = 0.0000 0.0000 0.8503 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 7 -92230.7421 -92230.7414 -92230.7500 0.0014 -3.5135
Dipole moment in unit cell = 0.0000 0.0000 0.8465 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 8 -92230.7419 -92230.7415 -92230.7500 0.0003 -3.5120
Dipole moment in unit cell = 0.0000 0.0000 0.8486 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000409 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7415
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.765778 -4.616178 -1.478201
----------------------------------------
Max 1.388434
Res 0.345680 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.140185 constrained
Stress-tensor-Voigt (kbar): -23.22 -33.05 -15.92 -0.11 -0.31 0.96
(Free)E + p*V (eV/cell) -92185.0854
Target enthalpy (eV/cell) -92230.7500
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 0.469 0.212 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.216 0.462 0.214 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.222
3 11.261 0.493 0.215 1.977 1.983 1.972 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.265 0.527 0.195 1.981 1.971 1.973 1.982 1.973 0.007
0.007 0.004 0.003 0.009 0.237 0.186 0.210
5 11.226 0.469 0.212 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.218 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 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 0.245 0.244 0.224
15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.222
17 11.216 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.221
21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.197 0.385 0.220 1.983 1.975 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.219 0.237 0.221
25 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.201 0.371 0.225 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.378 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.190 0.367 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.203 0.375 0.223 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.387 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.202 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.225
50 11.172 0.331 0.241 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 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 0.229 0.225
52 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.170 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 0.228 0.225
54 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 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 0.229 0.228 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 11.155 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 0.228 0.229
67 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
69 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 0.229 0.228 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 0.228 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 0.249 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 0.339 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 1.980 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 11.209 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 6.783 1.895 -0.051 1.703 1.846 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.889 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.785 1.855 -0.038 1.753 1.808 1.676 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.771 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.698 1.851 1.662 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.889 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.733 1.725 1.815 -0.096 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.755 1.787 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.726 1.757 1.760 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.733 1.727 1.814 -0.096 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.798 1.870 -0.047 1.726 1.757 1.761 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.761 1.732 1.763 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.863 -0.045 1.773 1.729 1.772 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.767 1.742 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.755 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.044 1.760 1.755 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.859 -0.045 1.758 1.762 1.775 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 1.766 1.781 1.773 -0.105 -0.111 -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 6.842 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
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 -0.101 -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 2.545 1.670 0.010 0.116 0.393 0.136 0.012 0.022 0.018
0.006 0.046 0.052 0.051 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 921 MB
siesta: ==============================
Begin CG move = 65
==============================
outcoor: Atomic coordinates (fractional):
1.00507185 0.66166498 0.37381479 1 1 Zn
0.50591978 0.66207184 0.37708441 1 2 Zn
1.02528553 0.32835769 0.37359506 1 3 Zn
0.46416338 0.32831227 0.38000951 1 4 Zn
1.00486602 0.99495114 0.37374927 1 5 Zn
0.50603238 0.99445827 0.37701766 1 6 Zn
0.68650031 0.66019422 0.38974983 2 7 O
0.18418597 0.66342420 0.38717436 2 8 O
0.66674792 0.33102632 0.38741208 2 9 O
0.20775733 0.32825817 0.38480319 2 10 O
0.68701288 1.00178520 0.38862966 2 11 O
0.18388986 0.99306422 0.38713332 2 12 O
0.23670996 0.15220076 0.35219519 1 13 Zn
0.43293634 0.15727863 0.34895294 2 14 O
0.73559592 0.82926415 0.35618993 1 15 Zn
0.92860409 0.82824799 0.34899072 2 16 O
0.23569098 0.82819257 0.35316729 1 17 Zn
0.43135738 0.82828065 0.35159782 2 18 O
0.73657927 0.50374244 0.35234917 1 19 Zn
0.93156487 0.48942114 0.35079593 2 20 O
0.23676350 0.50426678 0.35221569 1 21 Zn
0.43297578 0.49962817 0.34899261 2 22 O
0.73662317 0.16072355 0.35211483 1 23 Zn
0.93183579 0.16791763 0.35070552 2 24 O
0.49416677 0.16177627 0.28364387 1 25 Zn
0.99345702 0.82827860 0.28319192 1 26 Zn
0.49352963 0.82826469 0.28629682 1 27 Zn
0.99355694 0.49561110 0.28359149 1 28 Zn
0.49425442 0.49460688 0.28365888 1 29 Zn
0.99363455 0.16094270 0.28358273 1 30 Zn
0.18568308 0.16104362 0.28645839 2 31 O
0.68532917 0.82847368 0.28924654 2 32 O
0.18611304 0.82838439 0.28679639 2 33 O
0.68671501 0.49392546 0.28758917 2 34 O
0.18567605 0.49572786 0.28647807 2 35 O
0.68660591 0.16373475 0.28732624 2 36 O
0.24362803 0.99455699 0.25177560 1 37 Zn
0.43652073 0.99358320 0.25233487 2 38 O
0.73591530 0.66282990 0.25215439 1 39 Zn
0.93060647 0.66139561 0.25198326 2 40 O
0.24359898 0.66202380 0.25178458 1 41 Zn
0.43650754 0.66307023 0.25234979 2 42 O
0.74368886 0.32854643 0.25174245 1 43 Zn
0.93543756 0.32834032 0.25203024 2 44 O
0.24249206 0.32828895 0.25190922 1 45 Zn
0.43498735 0.32838250 0.25193479 2 46 O
0.73591288 0.99398438 0.25221714 1 47 Zn
0.93055899 0.99525805 0.25197945 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
0.67320227 0.32086577 0.44655711 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 0.8861 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 -92230.7438 -92230.7377 -92230.7463 0.0165 -3.5159
Dipole moment in unit cell = 0.0000 0.0000 0.2627 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000127 Ry/Bohr/e
siesta: 2 -92230.7629 -92230.7415 -92230.7501 0.0344 -3.5036
Dipole moment in unit cell = 0.0000 0.0000 0.8071 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: 3 -92230.7436 -92230.7387 -92230.7474 0.0142 -3.5128
Dipole moment in unit cell = 0.0000 0.0000 0.8088 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e
siesta: 4 -92230.7435 -92230.7389 -92230.7475 0.0134 -3.5128
Dipole moment in unit cell = 0.0000 0.0000 0.8609 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e
siesta: 5 -92230.7434 -92230.7412 -92230.7498 0.0059 -3.5143
Dipole moment in unit cell = 0.0000 0.0000 0.8601 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e
siesta: 6 -92230.7434 -92230.7425 -92230.7511 0.0018 -3.5128
Dipole moment in unit cell = 0.0000 0.0000 0.8445 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e
siesta: 7 -92230.7433 -92230.7426 -92230.7512 0.0014 -3.5122
Dipole moment in unit cell = 0.0000 0.0000 0.8465 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 8 -92230.7433 -92230.7431 -92230.7517 0.0002 -3.5135
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: E_KS(eV) = -92230.7430
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.512517 -4.639194 -1.549064
----------------------------------------
Max 1.388643
Res 0.345450 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.052709 constrained
Stress-tensor-Voigt (kbar): -23.28 -33.01 -15.92 -0.10 -0.32 1.01
(Free)E + p*V (eV/cell) -92185.0803
Target enthalpy (eV/cell) -92230.7516
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 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.217 0.463 0.214 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.222
3 11.261 0.492 0.215 1.977 1.983 1.972 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.266 0.528 0.195 1.981 1.971 1.973 1.982 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.188 0.210
5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.180 0.226
6 11.218 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.215 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.221
21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.219 0.237 0.221
25 11.188 0.364 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.202 0.372 0.224 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.189 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.387 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.171 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 0.229 0.225
50 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 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 0.229 0.225
52 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.170 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 0.228 0.225
54 11.172 0.332 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.229 0.228 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 0.228 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 0.249 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 11.209 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 6.782 1.895 -0.051 1.703 1.846 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.855 -0.038 1.753 1.808 1.676 -0.096 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.771 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.699 1.851 1.662 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.048 1.705 1.842 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.755 1.787 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.048 1.726 1.757 1.760 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.734 1.726 1.814 -0.097 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.798 1.870 -0.048 1.726 1.757 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.761 1.731 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.862 -0.045 1.773 1.729 1.772 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.767 1.742 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.755 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.859 -0.045 1.759 1.762 1.774 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.755 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 1.766 1.781 1.773 -0.105 -0.111 -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 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 6.777 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 1.875 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 2.545 1.668 0.010 0.116 0.393 0.137 0.012 0.022 0.018
0.006 0.046 0.052 0.051 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 27. Mean atomic displacement = 0.0029
* Maximum dynamic memory allocated = 921 MB
siesta: ==============================
Begin CG move = 66
==============================
outcoor: Atomic coordinates (fractional):
1.00510199 0.66168955 0.37382358 1 1 Zn
0.50580343 0.66206268 0.37706497 1 2 Zn
1.02521154 0.32839530 0.37363577 1 3 Zn
0.46418129 0.32832537 0.38005649 1 4 Zn
1.00486054 0.99493155 0.37376293 1 5 Zn
0.50601026 0.99447507 0.37700827 1 6 Zn
0.68646873 0.66024051 0.38976696 2 7 O
0.18413438 0.66349270 0.38717657 2 8 O
0.66654072 0.33100240 0.38741839 2 9 O
0.20735497 0.32828594 0.38478978 2 10 O
0.68695351 1.00171436 0.38862952 2 11 O
0.18388162 0.99300603 0.38713112 2 12 O
0.23664917 0.15221655 0.35221075 1 13 Zn
0.43287096 0.15732328 0.34899139 2 14 O
0.73555063 0.82928065 0.35619364 1 15 Zn
0.92850384 0.82826351 0.34897977 2 16 O
0.23566199 0.82818441 0.35315282 1 17 Zn
0.43130954 0.82833613 0.35157458 2 18 O
0.73648506 0.50376806 0.35235692 1 19 Zn
0.93137458 0.48958328 0.35077328 2 20 O
0.23673739 0.50425780 0.35222542 1 21 Zn
0.43290210 0.49955394 0.34901655 2 22 O
0.73652732 0.16075788 0.35212424 1 23 Zn
0.93179323 0.16780442 0.35065862 2 24 O
0.49415348 0.16183331 0.28363470 1 25 Zn
0.99338018 0.82826781 0.28319361 1 26 Zn
0.49352222 0.82824536 0.28631113 1 27 Zn
0.99354975 0.49561756 0.28357526 1 28 Zn
0.49418597 0.49463041 0.28365256 1 29 Zn
0.99358974 0.16092493 0.28356871 1 30 Zn
0.18565088 0.16103033 0.28645423 2 31 O
0.68537657 0.82847222 0.28924136 2 32 O
0.18610540 0.82838364 0.28677086 2 33 O
0.68667749 0.49398390 0.28759838 2 34 O
0.18563467 0.49573167 0.28648547 2 35 O
0.68656841 0.16372155 0.28733267 2 36 O
0.24368618 0.99455655 0.25177166 1 37 Zn
0.43645576 0.99350685 0.25235121 2 38 O
0.73593246 0.66279174 0.25214487 1 39 Zn
0.93054747 0.66141581 0.25194870 2 40 O
0.24366788 0.66201225 0.25177953 1 41 Zn
0.43645975 0.66308255 0.25235400 2 42 O
0.74360226 0.32853885 0.25174898 1 43 Zn
0.93533650 0.32832448 0.25201671 2 44 O
0.24230892 0.32830025 0.25191617 1 45 Zn
0.43490609 0.32836256 0.25193205 2 46 O
0.73597093 0.99403497 0.25220425 1 47 Zn
0.93052768 0.99527280 0.25196683 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
0.67429522 0.32022954 0.44656804 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 0.9020 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7444 -92230.7407 -92230.7493 0.0066 -3.5126
Dipole moment in unit cell = 0.0000 0.0000 0.3986 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000192 Ry/Bohr/e
siesta: 2 -92230.7538 -92230.7437 -92230.7523 0.0184 -3.5055
Dipole moment in unit cell = 0.0000 0.0000 0.8486 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000409 Ry/Bohr/e
siesta: 3 -92230.7443 -92230.7413 -92230.7499 0.0050 -3.5113
Dipole moment in unit cell = 0.0000 0.0000 0.8402 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e
siesta: 4 -92230.7443 -92230.7415 -92230.7501 0.0043 -3.5114
Dipole moment in unit cell = 0.0000 0.0000 0.8504 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 5 -92230.7441 -92230.7427 -92230.7513 0.0014 -3.5138
Dipole moment in unit cell = 0.0000 0.0000 0.8452 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e
siesta: 6 -92230.7441 -92230.7436 -92230.7522 0.0007 -3.5121
Dipole moment in unit cell = 0.0000 0.0000 0.8536 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e
siesta: 7 -92230.7441 -92230.7437 -92230.7523 0.0005 -3.5123
Dipole moment in unit cell = 0.0000 0.0000 0.8542 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e
siesta: 8 -92230.7441 -92230.7441 -92230.7526 0.0001 -3.5126
Dipole moment in unit cell = 0.0000 0.0000 0.8546 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7440
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.550998 -4.651288 -1.579571
----------------------------------------
Max 1.388923
Res 0.345372 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.052025 constrained
Stress-tensor-Voigt (kbar): -23.35 -32.97 -15.91 -0.11 -0.32 1.00
(Free)E + p*V (eV/cell) -92185.0680
Target enthalpy (eV/cell) -92230.7526
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 0.468 0.213 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.218 0.463 0.214 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
3 11.261 0.492 0.215 1.977 1.983 1.972 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.266 0.528 0.195 1.981 1.971 1.973 1.982 1.973 0.007
0.007 0.004 0.003 0.009 0.237 0.187 0.210
5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.218 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 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 0.245 0.244 0.224
15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.215 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.221
21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.219 0.237 0.221
25 11.189 0.364 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.202 0.372 0.224 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.171 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 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 0.228 0.225
52 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.170 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 0.228 0.225
54 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.229 0.228 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 0.228 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 0.249 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 11.209 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 6.782 1.895 -0.051 1.702 1.846 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.855 -0.038 1.753 1.808 1.676 -0.097 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.772 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.698 1.851 1.662 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.048 1.705 1.842 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.755 1.787 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.796 1.871 -0.048 1.726 1.757 1.760 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.734 1.726 1.814 -0.097 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.870 -0.047 1.726 1.757 1.761 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.761 1.731 1.763 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.045 1.773 1.729 1.772 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.768 1.742 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.863 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.859 -0.045 1.759 1.762 1.775 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.781 1.773 -0.105 -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 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 6.777 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 1.875 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 2.546 1.670 0.009 0.116 0.393 0.137 0.012 0.022 0.018
0.006 0.046 0.052 0.051 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 921 MB
siesta: ==============================
Begin CG move = 67
==============================
outcoor: Atomic coordinates (fractional):
1.00515020 0.66172887 0.37383765 1 1 Zn
0.50561727 0.66204803 0.37703387 1 2 Zn
1.02509317 0.32845548 0.37370090 1 3 Zn
0.46420996 0.32834634 0.38013166 1 4 Zn
1.00485177 0.99490020 0.37378477 1 5 Zn
0.50597488 0.99450195 0.37699324 1 6 Zn
0.68641821 0.66031457 0.38979439 2 7 O
0.18405185 0.66360231 0.38718010 2 8 O
0.66620920 0.33096414 0.38742848 2 9 O
0.20671118 0.32833037 0.38476832 2 10 O
0.68685851 1.00160101 0.38862930 2 11 O
0.18386845 0.99291292 0.38712759 2 12 O
0.23655190 0.15224181 0.35223565 1 13 Zn
0.43276637 0.15739471 0.34905292 2 14 O
0.73547816 0.82930705 0.35619959 1 15 Zn
0.92834343 0.82828834 0.34896226 2 16 O
0.23561560 0.82817134 0.35312967 1 17 Zn
0.43123300 0.82842491 0.35153740 2 18 O
0.73633433 0.50380905 0.35236933 1 19 Zn
0.93107012 0.48984270 0.35073702 2 20 O
0.23669560 0.50424344 0.35224097 1 21 Zn
0.43278421 0.49943516 0.34905486 2 22 O
0.73637396 0.16081281 0.35213930 1 23 Zn
0.93172513 0.16762329 0.35058358 2 24 O
0.49413223 0.16192457 0.28362002 1 25 Zn
0.99325723 0.82825056 0.28319631 1 26 Zn
0.49351036 0.82821444 0.28633403 1 27 Zn
0.99353826 0.49562788 0.28354929 1 28 Zn
0.49407646 0.49466806 0.28364246 1 29 Zn
0.99351803 0.16089649 0.28354628 1 30 Zn
0.18559936 0.16100907 0.28644758 2 31 O
0.68545241 0.82846989 0.28923307 2 32 O
0.18609317 0.82838244 0.28673001 2 33 O
0.68661746 0.49407739 0.28761310 2 34 O
0.18556846 0.49573778 0.28649730 2 35 O
0.68650841 0.16370041 0.28734295 2 36 O
0.24377922 0.99455583 0.25176535 1 37 Zn
0.43635180 0.99338471 0.25237734 2 38 O
0.73595993 0.66273067 0.25212964 1 39 Zn
0.93045308 0.66144811 0.25189340 2 40 O
0.24377812 0.66199376 0.25177144 1 41 Zn
0.43638329 0.66310227 0.25236074 2 42 O
0.74346369 0.32852673 0.25175942 1 43 Zn
0.93517481 0.32829913 0.25199506 2 44 O
0.24201588 0.32831833 0.25192728 1 45 Zn
0.43477608 0.32833066 0.25192767 2 46 O
0.73606382 0.99411591 0.25218362 1 47 Zn
0.93047759 0.99529640 0.25194663 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
0.67604394 0.31921157 0.44658553 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 0.9448 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000455 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7449 -92230.7383 -92230.7469 0.0294 -3.5112
Dipole moment in unit cell = 0.0000 0.0000 0.1222 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000059 Ry/Bohr/e
siesta: 2 -92230.7697 -92230.7423 -92230.7508 0.0290 -3.5063
Dipole moment in unit cell = 0.0000 0.0000 0.7496 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e
siesta: 3 -92230.7451 -92230.7401 -92230.7488 0.0213 -3.5070
Dipole moment in unit cell = 0.0000 0.0000 0.7275 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e
siesta: 4 -92230.7454 -92230.7412 -92230.7498 0.0152 -3.5082
Dipole moment in unit cell = 0.0000 0.0000 0.8535 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e
siesta: 5 -92230.7450 -92230.7430 -92230.7516 0.0085 -3.5161
Dipole moment in unit cell = 0.0000 0.0000 0.8465 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 6 -92230.7444 -92230.7435 -92230.7520 0.0037 -3.5114
Dipole moment in unit cell = 0.0000 0.0000 0.8622 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e
siesta: 7 -92230.7443 -92230.7436 -92230.7521 0.0014 -3.5103
Dipole moment in unit cell = 0.0000 0.0000 0.8691 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000419 Ry/Bohr/e
siesta: 8 -92230.7442 -92230.7438 -92230.7523 0.0002 -3.5114
Dipole moment in unit cell = 0.0000 0.0000 0.8679 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000418 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7438
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.633924 -4.668994 -1.625478
----------------------------------------
Max 1.389198
Res 0.345513 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.088167 constrained
Stress-tensor-Voigt (kbar): -23.45 -32.90 -15.88 -0.11 -0.33 0.97
(Free)E + p*V (eV/cell) -92185.0663
Target enthalpy (eV/cell) -92230.7523
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 0.468 0.213 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.219 0.464 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
3 11.262 0.492 0.215 1.977 1.983 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.264 0.528 0.194 1.981 1.971 1.973 1.982 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.186 0.210
5 11.227 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.218 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 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 0.244 0.224
15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.221
21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.007 0.005 0.006 0.219 0.237 0.221
25 11.190 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.202 0.372 0.224 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.378 0.221 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.190 0.367 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.203 0.375 0.223 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.170 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 0.228 0.225
54 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 11.155 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 0.228 0.229
67 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
69 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 0.229 0.228 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 0.228 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 0.249 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 11.209 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 0.479 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 6.782 1.895 -0.051 1.702 1.846 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.855 -0.038 1.753 1.807 1.676 -0.097 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.773 1.899 -0.054 1.708 1.866 1.621 -0.086 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.698 1.851 1.662 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.048 1.705 1.842 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.116
0.008 0.006 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.723 1.754 1.787 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.796 1.871 -0.047 1.726 1.756 1.760 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.734 1.726 1.814 -0.096 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.870 -0.047 1.726 1.756 1.761 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.761 1.731 1.763 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.045 1.773 1.729 1.772 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.768 1.742 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.863 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.823 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.827 1.859 -0.045 1.758 1.762 1.775 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.832 1.857 -0.045 1.768 1.757 1.780 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 6.777 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 1.875 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 2.546 1.673 0.009 0.116 0.393 0.136 0.011 0.022 0.017
0.006 0.046 0.052 0.051 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 923 MB
siesta: ==============================
Begin CG move = 68
==============================
outcoor: Atomic coordinates (fractional):
1.00512972 0.66171217 0.37383167 1 1 Zn
0.50569635 0.66205425 0.37704708 1 2 Zn
1.02514345 0.32842992 0.37367323 1 3 Zn
0.46419778 0.32833744 0.38009973 1 4 Zn
1.00485549 0.99491352 0.37377549 1 5 Zn
0.50598991 0.99449053 0.37699963 1 6 Zn
0.68643967 0.66028311 0.38978274 2 7 O
0.18408691 0.66355575 0.38717860 2 8 O
0.66635002 0.33098039 0.38742419 2 9 O
0.20698465 0.32831149 0.38477744 2 10 O
0.68689886 1.00164916 0.38862940 2 11 O
0.18387405 0.99295247 0.38712909 2 12 O
0.23659321 0.15223108 0.35222508 1 13 Zn
0.43281080 0.15736437 0.34902678 2 14 O
0.73550894 0.82929583 0.35619706 1 15 Zn
0.92841157 0.82827779 0.34896970 2 16 O
0.23563530 0.82817689 0.35313950 1 17 Zn
0.43126551 0.82838720 0.35155319 2 18 O
0.73639836 0.50379164 0.35236406 1 19 Zn
0.93119945 0.48973251 0.35075242 2 20 O
0.23671335 0.50424954 0.35223437 1 21 Zn
0.43283429 0.49948562 0.34903859 2 22 O
0.73643910 0.16078947 0.35213291 1 23 Zn
0.93175406 0.16770023 0.35061546 2 24 O
0.49414126 0.16188580 0.28362626 1 25 Zn
0.99330945 0.82825789 0.28319516 1 26 Zn
0.49351540 0.82822757 0.28632430 1 27 Zn
0.99354314 0.49562349 0.28356032 1 28 Zn
0.49412298 0.49465206 0.28364675 1 29 Zn
0.99354849 0.16090857 0.28355581 1 30 Zn
0.18562124 0.16101810 0.28645041 2 31 O
0.68542019 0.82847088 0.28923659 2 32 O
0.18609836 0.82838295 0.28674736 2 33 O
0.68664296 0.49403768 0.28760685 2 34 O
0.18559658 0.49573518 0.28649227 2 35 O
0.68653390 0.16370939 0.28733858 2 36 O
0.24373970 0.99455613 0.25176803 1 37 Zn
0.43639596 0.99343659 0.25236624 2 38 O
0.73594826 0.66275661 0.25213611 1 39 Zn
0.93049318 0.66143439 0.25191689 2 40 O
0.24373130 0.66200161 0.25177488 1 41 Zn
0.43641577 0.66309389 0.25235788 2 42 O
0.74352255 0.32853188 0.25175498 1 43 Zn
0.93524349 0.32830990 0.25200426 2 44 O
0.24214036 0.32831065 0.25192256 1 45 Zn
0.43483131 0.32834421 0.25192953 2 46 O
0.73602436 0.99408153 0.25219238 1 47 Zn
0.93049886 0.99528638 0.25195521 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
0.67530113 0.31964398 0.44657810 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 0.8341 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 -92230.7446 -92230.7458 -92230.7544 0.0045 -3.5122
Dipole moment in unit cell = 0.0000 0.0000 1.1214 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000540 Ry/Bohr/e
siesta: 2 -92230.7467 -92230.7432 -92230.7518 0.0114 -3.5199
Dipole moment in unit cell = 0.0000 0.0000 0.8698 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000419 Ry/Bohr/e
siesta: 3 -92230.7444 -92230.7455 -92230.7541 0.0033 -3.5128
Dipole moment in unit cell = 0.0000 0.0000 0.8604 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e
siesta: 4 -92230.7444 -92230.7455 -92230.7540 0.0028 -3.5122
Dipole moment in unit cell = 0.0000 0.0000 0.8621 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e
siesta: 5 -92230.7443 -92230.7449 -92230.7534 0.0009 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.8619 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e
siesta: 6 -92230.7443 -92230.7445 -92230.7530 0.0005 -3.5121
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: 7 -92230.7443 -92230.7444 -92230.7530 0.0005 -3.5122
Dipole moment in unit cell = 0.0000 0.0000 0.8597 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e
siesta: 8 -92230.7443 -92230.7443 -92230.7529 0.0001 -3.5119
Dipole moment in unit cell = 0.0000 0.0000 0.8578 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7443
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.600615 -4.655427 -1.609921
----------------------------------------
Max 1.389194
Res 0.345439 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.062531 constrained
Stress-tensor-Voigt (kbar): -23.42 -32.93 -15.89 -0.11 -0.32 0.98
(Free)E + p*V (eV/cell) -92185.0618
Target enthalpy (eV/cell) -92230.7528
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 0.468 0.213 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.218 0.464 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
3 11.262 0.492 0.215 1.977 1.983 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.182 0.230
4 11.264 0.528 0.194 1.981 1.971 1.973 1.982 1.973 0.007
0.007 0.004 0.003 0.009 0.236 0.186 0.210
5 11.227 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.218 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 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 0.245 0.244 0.224
15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.215 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.221
21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.198 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004
0.007 0.007 0.006 0.006 0.219 0.237 0.221
25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.202 0.372 0.224 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.378 0.221 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.204 0.376 0.223 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.197 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 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 0.228 0.225
52 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.170 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 0.228 0.225
54 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 0.228 0.228 0.230
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 0.228 0.229
67 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
69 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 0.229 0.228 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 0.228 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 0.249 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 11.209 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 0.479 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 6.782 1.895 -0.051 1.702 1.846 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.785 1.855 -0.038 1.753 1.808 1.676 -0.097 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.773 1.899 -0.054 1.708 1.865 1.621 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.782 1.893 -0.050 1.698 1.851 1.662 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.048 1.705 1.842 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.723 1.754 1.787 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.796 1.871 -0.047 1.726 1.756 1.760 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.819 1.873 -0.051 1.734 1.726 1.814 -0.097 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.870 -0.047 1.726 1.756 1.761 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.761 1.731 1.763 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.862 -0.045 1.773 1.729 1.772 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.768 1.742 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.863 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.828 1.859 -0.045 1.758 1.762 1.775 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.832 1.857 -0.045 1.768 1.757 1.780 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.780 1.773 -0.105 -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 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 2.546 1.672 0.009 0.116 0.393 0.136 0.012 0.022 0.017
0.006 0.046 0.052 0.051 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 28. Mean atomic displacement = 0.0057
* Maximum dynamic memory allocated = 924 MB
siesta: ==============================
Begin CG move = 69
==============================
outcoor: Atomic coordinates (fractional):
1.00509941 0.66172597 0.37382774 1 1 Zn
0.50568986 0.66210377 0.37707130 1 2 Zn
1.02474889 0.32856002 0.37364944 1 3 Zn
0.46430244 0.32834198 0.38014227 1 4 Zn
1.00486849 0.99494349 0.37378155 1 5 Zn
0.50589155 0.99452327 0.37700462 1 6 Zn
0.68627710 0.66029822 0.38980529 2 7 O
0.18403742 0.66360886 0.38718398 2 8 O
0.66594714 0.33090884 0.38747794 2 9 O
0.20660399 0.32833943 0.38478272 2 10 O
0.68682384 1.00163275 0.38866037 2 11 O
0.18384272 0.99289848 0.38712288 2 12 O
0.23654824 0.15220137 0.35224373 1 13 Zn
0.43269547 0.15751944 0.34903936 2 14 O
0.73548224 0.82925139 0.35615376 1 15 Zn
0.92829853 0.82828307 0.34895768 2 16 O
0.23558335 0.82822871 0.35311992 1 17 Zn
0.43115620 0.82848984 0.35154065 2 18 O
0.73626820 0.50389805 0.35235398 1 19 Zn
0.93096509 0.48984959 0.35071859 2 20 O
0.23661737 0.50426683 0.35224320 1 21 Zn
0.43275630 0.49929606 0.34903605 2 22 O
0.73630963 0.16081533 0.35215032 1 23 Zn
0.93175867 0.16766342 0.35054695 2 24 O
0.49414026 0.16190126 0.28362584 1 25 Zn
0.99328061 0.82823453 0.28322916 1 26 Zn
0.49360539 0.82819321 0.28633907 1 27 Zn
0.99351882 0.49559667 0.28355246 1 28 Zn
0.49413733 0.49465475 0.28364211 1 29 Zn
0.99355825 0.16092708 0.28353791 1 30 Zn
0.18560065 0.16098573 0.28645253 2 31 O
0.68558026 0.82849520 0.28921335 2 32 O
0.18600017 0.82837505 0.28671358 2 33 O
0.68652603 0.49409542 0.28761332 2 34 O
0.18554733 0.49577992 0.28650447 2 35 O
0.68642444 0.16363966 0.28734339 2 36 O
0.24373094 0.99454547 0.25177742 1 37 Zn
0.43642120 0.99342149 0.25238848 2 38 O
0.73596627 0.66276551 0.25214781 1 39 Zn
0.93049305 0.66143582 0.25187912 2 40 O
0.24372772 0.66201580 0.25178396 1 41 Zn
0.43642991 0.66309365 0.25236630 2 42 O
0.74344907 0.32859947 0.25178162 1 43 Zn
0.93515011 0.32834995 0.25197717 2 44 O
0.24185275 0.32830703 0.25193354 1 45 Zn
0.43462632 0.32834131 0.25194132 2 46 O
0.73603625 0.99406452 0.25219423 1 47 Zn
0.93054991 0.99530211 0.25192774 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
0.67757487 0.31828463 0.44656154 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 0.9547 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7471 -92230.7419 -92230.7505 0.0266 -3.5107
Dipole moment in unit cell = 0.0000 0.0000 0.1804 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000087 Ry/Bohr/e
siesta: 2 -92230.7694 -92230.7435 -92230.7521 0.0238 -3.5031
Dipole moment in unit cell = 0.0000 0.0000 0.8390 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e
siesta: 3 -92230.7465 -92230.7429 -92230.7516 0.0220 -3.5078
Dipole moment in unit cell = 0.0000 0.0000 0.7960 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e
siesta: 4 -92230.7466 -92230.7436 -92230.7521 0.0176 -3.5076
Dipole moment in unit cell = 0.0000 0.0000 0.8647 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000417 Ry/Bohr/e
siesta: 5 -92230.7465 -92230.7445 -92230.7531 0.0079 -3.5127
Dipole moment in unit cell = 0.0000 0.0000 0.8113 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e
siesta: 6 -92230.7464 -92230.7450 -92230.7536 0.0049 -3.5093
Dipole moment in unit cell = 0.0000 0.0000 0.8706 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000420 Ry/Bohr/e
siesta: 7 -92230.7461 -92230.7454 -92230.7540 0.0020 -3.5107
Dipole moment in unit cell = 0.0000 0.0000 0.8847 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e
siesta: 8 -92230.7460 -92230.7456 -92230.7541 0.0004 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.8752 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7456
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.658071 -4.716160 -1.629683
----------------------------------------
Max 1.389555
Res 0.345449 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.061127 constrained
Stress-tensor-Voigt (kbar): -23.46 -32.92 -15.90 -0.09 -0.32 0.97
(Free)E + p*V (eV/cell) -92185.0376
Target enthalpy (eV/cell) -92230.7542
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 0.469 0.212 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.219 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
3 11.262 0.492 0.215 1.977 1.983 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.183 0.231
4 11.262 0.526 0.194 1.981 1.971 1.973 1.982 1.973 0.007
0.007 0.004 0.004 0.009 0.237 0.184 0.210
5 11.227 0.470 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.219 0.465 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 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 0.245 0.244 0.224
15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.203 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.221
21 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.199 0.387 0.220 1.983 1.975 1.973 1.980 1.975 0.004
0.007 0.007 0.005 0.006 0.219 0.237 0.221
25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.202 0.372 0.224 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.378 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.203 0.375 0.223 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.226
41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.230 0.225
45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.168 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 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
54 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 11.155 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 0.228 0.229
67 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
69 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 0.228 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 0.228 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 0.249 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 11.209 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 0.479 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 6.782 1.895 -0.051 1.702 1.846 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.706 1.842 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.786 1.855 -0.038 1.754 1.807 1.676 -0.097 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.772 1.899 -0.054 1.707 1.866 1.621 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.781 1.893 -0.050 1.698 1.850 1.662 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.706 1.842 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.873 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.723 1.754 1.786 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.796 1.871 -0.047 1.726 1.757 1.760 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.818 1.873 -0.051 1.734 1.726 1.814 -0.096 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.870 -0.047 1.726 1.756 1.761 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.800 1.863 -0.043 1.761 1.731 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.863 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.768 1.743 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.863 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.827 1.859 -0.045 1.758 1.762 1.774 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.832 1.857 -0.045 1.768 1.757 1.780 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 6.842 1.859 -0.048 1.767 1.780 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 1.768 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 -0.101 -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 6.777 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 1.875 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 2.546 1.674 0.009 0.117 0.392 0.135 0.011 0.022 0.017
0.006 0.046 0.052 0.050 0.014
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 924 MB
siesta: ==============================
Begin CG move = 70
==============================
outcoor: Atomic coordinates (fractional):
1.00505091 0.66174804 0.37382145 1 1 Zn
0.50567949 0.66218301 0.37711005 1 2 Zn
1.02411758 0.32876818 0.37361136 1 3 Zn
0.46446989 0.32834924 0.38021032 1 4 Zn
1.00488928 0.99499145 0.37379123 1 5 Zn
0.50573419 0.99457564 0.37701262 1 6 Zn
0.68601699 0.66032240 0.38984138 2 7 O
0.18395825 0.66369384 0.38719258 2 8 O
0.66530254 0.33079436 0.38756393 2 9 O
0.20599493 0.32838414 0.38479117 2 10 O
0.68670380 1.00160650 0.38870993 2 11 O
0.18379259 0.99281209 0.38711294 2 12 O
0.23647628 0.15215383 0.35227358 1 13 Zn
0.43251095 0.15776755 0.34905948 2 14 O
0.73543953 0.82918028 0.35608446 1 15 Zn
0.92811767 0.82829151 0.34893844 2 16 O
0.23550023 0.82831162 0.35308860 1 17 Zn
0.43098130 0.82865407 0.35152058 2 18 O
0.73605995 0.50406831 0.35233785 1 19 Zn
0.93059012 0.49003692 0.35066445 2 20 O
0.23646380 0.50429450 0.35225734 1 21 Zn
0.43263152 0.49899276 0.34903200 2 22 O
0.73610246 0.16085670 0.35217817 1 23 Zn
0.93176606 0.16760452 0.35043734 2 24 O
0.49413867 0.16192600 0.28362517 1 25 Zn
0.99323445 0.82819715 0.28328355 1 26 Zn
0.49374938 0.82813823 0.28636271 1 27 Zn
0.99347992 0.49555376 0.28353989 1 28 Zn
0.49416029 0.49465906 0.28363469 1 29 Zn
0.99357386 0.16095669 0.28350927 1 30 Zn
0.18556770 0.16093394 0.28645594 2 31 O
0.68583638 0.82853411 0.28917618 2 32 O
0.18584305 0.82836241 0.28665953 2 33 O
0.68633895 0.49418780 0.28762368 2 34 O
0.18546853 0.49585150 0.28652400 2 35 O
0.68624932 0.16352809 0.28735109 2 36 O
0.24371692 0.99452840 0.25179245 1 37 Zn
0.43646160 0.99339733 0.25242407 2 38 O
0.73599508 0.66277975 0.25216653 1 39 Zn
0.93049284 0.66143811 0.25181870 2 40 O
0.24372200 0.66203852 0.25179850 1 41 Zn
0.43645253 0.66309327 0.25237978 2 42 O
0.74333150 0.32870762 0.25182423 1 43 Zn
0.93500070 0.32841404 0.25193383 2 44 O
0.24139257 0.32830124 0.25195109 1 45 Zn
0.43429833 0.32833667 0.25196018 2 46 O
0.73605527 0.99403730 0.25219718 1 47 Zn
0.93063158 0.99532727 0.25188379 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
0.68121287 0.31610968 0.44653504 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 1.0390 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 -92230.7491 -92230.7348 -92230.7434 0.0211 -3.5094
Dipole moment in unit cell = -0.0000 -0.0000 -0.3308 D
Electric field for dipole correction = 0.000000 0.000000 0.000159 Ry/Bohr/e
siesta: 2 -92230.8176 -92230.7372 -92230.7457 0.0369 -3.5131
Dipole moment in unit cell = 0.0000 0.0000 0.8820 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000425 Ry/Bohr/e
siesta: 3 -92230.7475 -92230.7368 -92230.7455 0.0159 -3.5050
Dipole moment in unit cell = 0.0000 0.0000 0.8485 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000409 Ry/Bohr/e
siesta: 4 -92230.7474 -92230.7375 -92230.7460 0.0142 -3.5045
Dipole moment in unit cell = 0.0000 0.0000 0.9011 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e
siesta: 5 -92230.7468 -92230.7414 -92230.7499 0.0067 -3.5112
Dipole moment in unit cell = 0.0000 0.0000 0.8466 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e
siesta: 6 -92230.7468 -92230.7416 -92230.7502 0.0063 -3.5088
Dipole moment in unit cell = 0.0000 0.0000 0.8936 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: 7 -92230.7465 -92230.7447 -92230.7532 0.0029 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.8995 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e
siesta: 8 -92230.7465 -92230.7449 -92230.7534 0.0022 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.9016 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e
siesta: 9 -92230.7464 -92230.7458 -92230.7543 0.0003 -3.5085
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: E_KS(eV) = -92230.7459
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.770803 -4.775394 -1.724975
----------------------------------------
Max 1.389820
Res 0.345869 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.137059 constrained
Stress-tensor-Voigt (kbar): -23.50 -32.78 -15.85 -0.09 -0.31 0.97
(Free)E + p*V (eV/cell) -92185.1320
Target enthalpy (eV/cell) -92230.7544
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 0.469 0.212 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.220 0.467 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.222
3 11.263 0.492 0.216 1.977 1.983 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.183 0.231
4 11.257 0.524 0.193 1.981 1.971 1.973 1.982 1.973 0.007
0.007 0.004 0.004 0.009 0.237 0.182 0.211
5 11.227 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.220 0.466 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.223
15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.215 0.367 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 0.221
19 11.203 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.221
21 11.216 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.201 0.388 0.220 1.983 1.975 1.973 1.980 1.975 0.004
0.007 0.008 0.005 0.006 0.219 0.237 0.221
25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.203 0.376 0.221 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 11.203 0.373 0.224 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.206 0.378 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.225
30 11.203 0.375 0.223 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.201 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.226
41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.192 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.230 0.225
45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.168 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 0.228 0.225
53 11.171 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 0.225
54 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 11.155 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 0.228 0.229
67 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
69 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 0.228 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 0.228 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 0.249 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 11.209 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 0.479 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 6.782 1.895 -0.051 1.703 1.845 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.889 -0.048 1.706 1.841 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.786 1.855 -0.038 1.755 1.806 1.676 -0.097 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.772 1.898 -0.054 1.707 1.866 1.620 -0.085 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.780 1.893 -0.050 1.698 1.849 1.661 -0.085 -0.137 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.706 1.842 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.874 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.724 1.754 1.786 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.740 1.791 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.797 1.871 -0.047 1.727 1.757 1.759 -0.094 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.818 1.874 -0.051 1.733 1.725 1.814 -0.096 -0.100 -0.116
0.008 0.006 0.006 0.008 0.006
24 6.797 1.870 -0.047 1.726 1.756 1.762 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.801 1.863 -0.044 1.762 1.731 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.804 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.863 -0.045 1.774 1.729 1.773 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.768 1.743 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.863 -0.045 1.773 1.731 1.772 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.756 1.756 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.826 1.859 -0.045 1.758 1.762 1.774 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.833 1.857 -0.045 1.768 1.757 1.780 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 6.842 1.859 -0.048 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 1.768 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 -0.101 -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 6.777 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 1.875 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 1.642 -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 2.546 1.679 0.009 0.118 0.392 0.132 0.011 0.021 0.016
0.006 0.046 0.052 0.049 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 925 MB
siesta: ==============================
Begin CG move = 71
==============================
outcoor: Atomic coordinates (fractional):
1.00506246 0.66174278 0.37382294 1 1 Zn
0.50568196 0.66216413 0.37710082 1 2 Zn
1.02426798 0.32871859 0.37362043 1 3 Zn
0.46443000 0.32834751 0.38019411 1 4 Zn
1.00488433 0.99498002 0.37378892 1 5 Zn
0.50577168 0.99456316 0.37701071 1 6 Zn
0.68607896 0.66031664 0.38983278 2 7 O
0.18397711 0.66367359 0.38719053 2 8 O
0.66545611 0.33082164 0.38754344 2 9 O
0.20614003 0.32837349 0.38478915 2 10 O
0.68673240 1.00161275 0.38869813 2 11 O
0.18380453 0.99283267 0.38711531 2 12 O
0.23649342 0.15216515 0.35226647 1 13 Zn
0.43255491 0.15770844 0.34905468 2 14 O
0.73544970 0.82919722 0.35610097 1 15 Zn
0.92816076 0.82828950 0.34894302 2 16 O
0.23552003 0.82829187 0.35309606 1 17 Zn
0.43102297 0.82861494 0.35152536 2 18 O
0.73610956 0.50402775 0.35234169 1 19 Zn
0.93067946 0.48999229 0.35067734 2 20 O
0.23650039 0.50428791 0.35225397 1 21 Zn
0.43266125 0.49906502 0.34903296 2 22 O
0.73615182 0.16084684 0.35217153 1 23 Zn
0.93176430 0.16761855 0.35046346 2 24 O
0.49413905 0.16192011 0.28362533 1 25 Zn
0.99324545 0.82820606 0.28327059 1 26 Zn
0.49371507 0.82815133 0.28635708 1 27 Zn
0.99348919 0.49556399 0.28354288 1 28 Zn
0.49415482 0.49465803 0.28363646 1 29 Zn
0.99357014 0.16094964 0.28351609 1 30 Zn
0.18557555 0.16094628 0.28645513 2 31 O
0.68577536 0.82852484 0.28918504 2 32 O
0.18588048 0.82836542 0.28667241 2 33 O
0.68638352 0.49416579 0.28762121 2 34 O
0.18548730 0.49583445 0.28651935 2 35 O
0.68629104 0.16355467 0.28734926 2 36 O
0.24372026 0.99453246 0.25178887 1 37 Zn
0.43645197 0.99340308 0.25241559 2 38 O
0.73598822 0.66277635 0.25216207 1 39 Zn
0.93049289 0.66143756 0.25183309 2 40 O
0.24372336 0.66203310 0.25179504 1 41 Zn
0.43644714 0.66309336 0.25237657 2 42 O
0.74335951 0.32868185 0.25181408 1 43 Zn
0.93503629 0.32839877 0.25194416 2 44 O
0.24150220 0.32830262 0.25194691 1 45 Zn
0.43437647 0.32833778 0.25195569 2 46 O
0.73605074 0.99404378 0.25219648 1 47 Zn
0.93061212 0.99532128 0.25189426 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
0.68034614 0.31662785 0.44654135 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 0.8705 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000420 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7466 -92230.7475 -92230.7560 0.0051 -3.5090
Dipole moment in unit cell = 0.0000 0.0000 1.1191 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000539 Ry/Bohr/e
siesta: 2 -92230.7481 -92230.7452 -92230.7538 0.0087 -3.5166
Dipole moment in unit cell = 0.0000 0.0000 0.9085 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000438 Ry/Bohr/e
siesta: 3 -92230.7463 -92230.7472 -92230.7557 0.0033 -3.5099
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: 4 -92230.7464 -92230.7471 -92230.7556 0.0025 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.8976 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000433 Ry/Bohr/e
siesta: 5 -92230.7463 -92230.7468 -92230.7553 0.0011 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.8961 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e
siesta: 6 -92230.7463 -92230.7465 -92230.7550 0.0006 -3.5089
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: 7 -92230.7463 -92230.7464 -92230.7549 0.0007 -3.5089
Dipole moment in unit cell = 0.0000 0.0000 0.8951 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: 8 -92230.7463 -92230.7463 -92230.7549 0.0001 -3.5091
Dipole moment in unit cell = 0.0000 0.0000 0.8954 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7464
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.739036 -4.762018 -1.691524
----------------------------------------
Max 1.389701
Res 0.345717 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.104776 constrained
Stress-tensor-Voigt (kbar): -23.50 -32.82 -15.87 -0.09 -0.32 0.97
(Free)E + p*V (eV/cell) -92185.0973
Target enthalpy (eV/cell) -92230.7549
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 0.469 0.212 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.220 0.466 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.222
3 11.263 0.492 0.216 1.977 1.983 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.183 0.231
4 11.258 0.524 0.194 1.981 1.971 1.973 1.982 1.973 0.007
0.007 0.004 0.004 0.009 0.237 0.182 0.211
5 11.227 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.220 0.466 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.178 0.223
13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.223
15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.215 0.367 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 0.221
19 11.203 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.221
21 11.216 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.200 0.388 0.220 1.983 1.975 1.973 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.237 0.221
25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.203 0.376 0.221 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 11.203 0.373 0.224 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.206 0.378 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.203 0.375 0.223 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.226
41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.192 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.230 0.225
45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.168 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 0.228 0.225
53 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
54 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 11.155 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 0.228 0.229
67 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
69 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 0.228 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 0.228 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 0.249 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 11.209 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 0.479 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 6.782 1.895 -0.051 1.703 1.845 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.889 -0.048 1.706 1.841 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.786 1.855 -0.038 1.755 1.807 1.676 -0.097 -0.113 -0.088
0.006 0.004 0.008 0.006 0.005
10 6.772 1.899 -0.054 1.707 1.866 1.620 -0.085 -0.135 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.780 1.893 -0.050 1.698 1.849 1.662 -0.085 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.706 1.842 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.874 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.723 1.754 1.786 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.734 1.740 1.791 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.796 1.871 -0.047 1.727 1.757 1.760 -0.094 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.818 1.874 -0.051 1.734 1.725 1.814 -0.096 -0.100 -0.116
0.008 0.006 0.006 0.008 0.006
24 6.797 1.870 -0.047 1.726 1.756 1.762 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.801 1.863 -0.044 1.762 1.731 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.804 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.863 -0.045 1.774 1.729 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.807 1.862 -0.044 1.768 1.743 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.863 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.756 1.756 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.827 1.859 -0.045 1.758 1.762 1.774 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.833 1.857 -0.045 1.768 1.757 1.780 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 6.842 1.859 -0.048 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 1.768 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 -0.101 -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 6.777 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 1.875 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 1.642 -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 2.546 1.677 0.009 0.117 0.392 0.133 0.011 0.021 0.016
0.006 0.046 0.052 0.050 0.014
mulliken: Qtot = 867.000
cgvc: Finished line minimization 29. Mean atomic displacement = 0.0125
* Maximum dynamic memory allocated = 925 MB
siesta: ==============================
Begin CG move = 72
==============================
outcoor: Atomic coordinates (fractional):
1.00497749 0.66171971 0.37380046 1 1 Zn
0.50540814 0.66210867 0.37709260 1 2 Zn
1.02405945 0.32880804 0.37352461 1 3 Zn
0.46451133 0.32836177 0.38012123 1 4 Zn
1.00475895 0.99496723 0.37374684 1 5 Zn
0.50560710 0.99474472 0.37701952 1 6 Zn
0.68591235 0.66033567 0.38985854 2 7 O
0.18392753 0.66373058 0.38719489 2 8 O
0.66481890 0.33072853 0.38773306 2 9 O
0.20569586 0.32834833 0.38481177 2 10 O
0.68662956 1.00173801 0.38879248 2 11 O
0.18375478 0.99281848 0.38713606 2 12 O
0.23647319 0.15234548 0.35227240 1 13 Zn
0.43240818 0.15789725 0.34904523 2 14 O
0.73537638 0.82915716 0.35607622 1 15 Zn
0.92813173 0.82833372 0.34896751 2 16 O
0.23558556 0.82827243 0.35303225 1 17 Zn
0.43089735 0.82857530 0.35154779 2 18 O
0.73581395 0.50416132 0.35235625 1 19 Zn
0.93014506 0.49011040 0.35060489 2 20 O
0.23642089 0.50419625 0.35227334 1 21 Zn
0.43264854 0.49904237 0.34904647 2 22 O
0.73609265 0.16074057 0.35214349 1 23 Zn
0.93160270 0.16766905 0.35034802 2 24 O
0.49397589 0.16192086 0.28363283 1 25 Zn
0.99319932 0.82821799 0.28326452 1 26 Zn
0.49382297 0.82813237 0.28632925 1 27 Zn
0.99340518 0.49559772 0.28352436 1 28 Zn
0.49403142 0.49447471 0.28364112 1 29 Zn
0.99363791 0.16101184 0.28346299 1 30 Zn
0.18555462 0.16084325 0.28649185 2 31 O
0.68598250 0.82855038 0.28915724 2 32 O
0.18567056 0.82834607 0.28667124 2 33 O
0.68623076 0.49418713 0.28763427 2 34 O
0.18536568 0.49598269 0.28654253 2 35 O
0.68619599 0.16349415 0.28737422 2 36 O
0.24363280 0.99452543 0.25178886 1 37 Zn
0.43663667 0.99345504 0.25243907 2 38 O
0.73603044 0.66284353 0.25215328 1 39 Zn
0.93061095 0.66139271 0.25185922 2 40 O
0.24360681 0.66204653 0.25179191 1 41 Zn
0.43657226 0.66312059 0.25239505 2 42 O
0.74331811 0.32873473 0.25181530 1 43 Zn
0.93499543 0.32849408 0.25193103 2 44 O
0.24099615 0.32821430 0.25197640 1 45 Zn
0.43397810 0.32839344 0.25197588 2 46 O
0.73603114 0.99402554 0.25218709 1 47 Zn
0.93077986 0.99527373 0.25188642 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
0.68556465 0.31341290 0.44643309 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 0.9195 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7550 -92230.7422 -92230.7508 0.0313 -3.5062
Dipole moment in unit cell = 0.0000 0.0000 0.9783 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e
siesta: 2 -92230.7658 -92230.7430 -92230.7514 0.0365 -3.5087
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: 3 -92230.7511 -92230.7454 -92230.7539 0.0167 -3.5064
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: 4 -92230.7514 -92230.7460 -92230.7545 0.0129 -3.5060
Dipole moment in unit cell = 0.0000 0.0000 0.8357 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e
siesta: 5 -92230.7512 -92230.7471 -92230.7556 0.0095 -3.5054
Dipole moment in unit cell = 0.0000 0.0000 0.9284 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e
siesta: 6 -92230.7508 -92230.7486 -92230.7571 0.0031 -3.5104
Dipole moment in unit cell = 0.0000 0.0000 0.9129 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e
siesta: 7 -92230.7508 -92230.7487 -92230.7571 0.0036 -3.5098
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: 8 -92230.7505 -92230.7495 -92230.7580 0.0007 -3.5067
Dipole moment in unit cell = 0.0000 0.0000 0.9029 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e
siesta: 9 -92230.7505 -92230.7495 -92230.7580 0.0005 -3.5068
Dipole moment in unit cell = 0.0000 0.0000 0.9055 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000436 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7499
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.946539 -4.749608 -1.612022
----------------------------------------
Max 1.389576
Res 0.345763 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.108756 constrained
Stress-tensor-Voigt (kbar): -23.39 -32.85 -15.91 -0.09 -0.34 0.92
(Free)E + p*V (eV/cell) -92185.1241
Target enthalpy (eV/cell) -92230.7584
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 0.470 0.212 1.978 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.219 0.466 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.222
3 11.265 0.492 0.217 1.977 1.983 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.184 0.231
4 11.250 0.520 0.193 1.981 1.971 1.973 1.982 1.973 0.007
0.006 0.004 0.004 0.009 0.237 0.178 0.212
5 11.228 0.471 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.220 0.467 0.212 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.223
13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
15 11.223 0.389 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.216 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 0.221
19 11.204 0.391 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.006 0.007 0.006 0.006 0.220 0.238 0.221
21 11.216 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.202 0.388 0.221 1.983 1.975 1.973 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.238 0.221
25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.202 0.375 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 0.229
27 11.204 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.203 0.374 0.223 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
37 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.226
41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.192 0.381 0.214 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.230 0.225
45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.201 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
53 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 0.228 0.225
54 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 11.155 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 0.228 0.229
67 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
69 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 0.228 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 0.228 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 0.249 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 0.339 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 1.980 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 11.209 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 6.781 1.895 -0.051 1.702 1.846 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.777 1.889 -0.048 1.706 1.841 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.786 1.855 -0.038 1.756 1.806 1.676 -0.097 -0.113 -0.087
0.006 0.004 0.008 0.006 0.005
10 6.772 1.898 -0.054 1.707 1.866 1.621 -0.085 -0.136 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.779 1.894 -0.050 1.697 1.847 1.661 -0.085 -0.137 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.889 -0.048 1.706 1.842 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.874 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.723 1.755 1.786 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.871 -0.050 1.733 1.740 1.791 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.796 1.870 -0.047 1.727 1.757 1.759 -0.094 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.818 1.874 -0.051 1.733 1.726 1.814 -0.096 -0.100 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.797 1.870 -0.047 1.726 1.756 1.761 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.808 1.863 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.801 1.863 -0.044 1.762 1.731 1.764 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.804 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.813 1.863 -0.045 1.774 1.728 1.773 -0.106 -0.102 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.807 1.863 -0.044 1.768 1.743 1.757 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.814 1.863 -0.045 1.773 1.730 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.760 1.755 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.826 1.859 -0.045 1.757 1.762 1.774 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.833 1.857 -0.045 1.768 1.756 1.780 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 6.842 1.859 -0.048 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 1.768 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 -0.101 -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 6.777 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 1.875 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 2.546 1.682 0.009 0.119 0.391 0.130 0.012 0.021 0.015
0.006 0.046 0.052 0.048 0.015
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 927 MB
siesta: ==============================
Begin CG move = 73
==============================
outcoor: Atomic coordinates (fractional):
1.00484153 0.66168279 0.37376448 1 1 Zn
0.50497003 0.66201994 0.37707944 1 2 Zn
1.02372578 0.32895116 0.37337130 1 3 Zn
0.46464145 0.32838459 0.38000464 1 4 Zn
1.00455835 0.99494675 0.37367950 1 5 Zn
0.50534378 0.99503521 0.37703360 1 6 Zn
0.68564578 0.66036613 0.38989976 2 7 O
0.18384821 0.66382176 0.38720187 2 8 O
0.66379937 0.33057956 0.38803643 2 9 O
0.20498518 0.32830807 0.38484795 2 10 O
0.68646501 1.00193841 0.38894346 2 11 O
0.18367517 0.99279578 0.38716928 2 12 O
0.23644081 0.15263400 0.35228190 1 13 Zn
0.43217341 0.15819933 0.34903011 2 14 O
0.73525905 0.82909306 0.35603662 1 15 Zn
0.92808528 0.82840447 0.34900669 2 16 O
0.23569040 0.82824132 0.35293015 1 17 Zn
0.43069635 0.82851188 0.35158367 2 18 O
0.73534097 0.50437503 0.35237954 1 19 Zn
0.92929002 0.49029938 0.35048897 2 20 O
0.23629369 0.50404959 0.35230432 1 21 Zn
0.43262820 0.49900613 0.34906808 2 22 O
0.73599798 0.16057054 0.35209863 1 23 Zn
0.93134415 0.16774985 0.35016333 2 24 O
0.49371484 0.16192207 0.28364481 1 25 Zn
0.99312551 0.82823709 0.28325480 1 26 Zn
0.49399561 0.82810205 0.28628472 1 27 Zn
0.99327078 0.49565170 0.28349471 1 28 Zn
0.49383398 0.49418140 0.28364858 1 29 Zn
0.99374634 0.16111137 0.28337803 1 30 Zn
0.18552114 0.16067841 0.28655061 2 31 O
0.68631394 0.82859126 0.28911276 2 32 O
0.18533469 0.82831511 0.28666937 2 33 O
0.68598634 0.49422126 0.28765517 2 34 O
0.18517109 0.49621988 0.28657962 2 35 O
0.68604390 0.16339731 0.28741415 2 36 O
0.24349285 0.99451417 0.25178886 1 37 Zn
0.43693220 0.99353816 0.25247664 2 38 O
0.73609799 0.66295100 0.25213921 1 39 Zn
0.93079986 0.66132093 0.25190102 2 40 O
0.24342034 0.66206801 0.25178689 1 41 Zn
0.43677245 0.66316415 0.25242460 2 42 O
0.74325187 0.32881934 0.25181725 1 43 Zn
0.93493004 0.32864658 0.25191003 2 44 O
0.24018646 0.32807300 0.25202359 1 45 Zn
0.43334070 0.32848250 0.25200818 2 46 O
0.73599979 0.99399634 0.25217206 1 47 Zn
0.93104824 0.99519765 0.25187387 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
0.69391425 0.30826899 0.44625987 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 0.9767 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000471 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7654 -92230.7164 -92230.7248 0.0439 -3.5056
Dipole moment in unit cell = 0.0000 0.0000 0.5294 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e
siesta: 2 -92230.7951 -92230.7369 -92230.7453 0.0620 -3.4887
Dipole moment in unit cell = 0.0000 0.0000 0.7944 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000383 Ry/Bohr/e
siesta: 3 -92230.7565 -92230.7328 -92230.7414 0.0141 -3.4970
Dipole moment in unit cell = 0.0000 0.0000 0.8623 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e
siesta: 4 -92230.7560 -92230.7350 -92230.7435 0.0114 -3.5000
Dipole moment in unit cell = 0.0000 0.0000 0.9742 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000470 Ry/Bohr/e
siesta: 5 -92230.7559 -92230.7386 -92230.7470 0.0088 -3.5056
Dipole moment in unit cell = 0.0000 0.0000 0.9708 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: 6 -92230.7549 -92230.7468 -92230.7552 0.0042 -3.5093
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: 7 -92230.7550 -92230.7481 -92230.7565 0.0054 -3.5075
Dipole moment in unit cell = 0.0000 0.0000 0.8906 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e
siesta: 8 -92230.7546 -92230.7513 -92230.7597 0.0021 -3.5035
Dipole moment in unit cell = 0.0000 0.0000 0.9185 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e
siesta: 9 -92230.7544 -92230.7519 -92230.7603 0.0008 -3.5038
Dipole moment in unit cell = 0.0000 0.0000 0.9227 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e
siesta: 10 -92230.7544 -92230.7531 -92230.7615 0.0003 -3.5043
Dipole moment in unit cell = 0.0000 0.0000 0.9207 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7532
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.122172 -4.763175 -1.499435
----------------------------------------
Max 1.389261
Res 0.346665 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.136632 constrained
Stress-tensor-Voigt (kbar): -23.31 -32.87 -15.90 -0.11 -0.37 0.84
(Free)E + p*V (eV/cell) -92185.1708
Target enthalpy (eV/cell) -92230.7616
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 0.471 0.212 1.978 1.982 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.218 0.466 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.222
3 11.267 0.491 0.218 1.977 1.983 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.185 0.232
4 11.239 0.512 0.193 1.981 1.972 1.974 1.983 1.973 0.007
0.006 0.003 0.004 0.009 0.237 0.173 0.213
5 11.229 0.473 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.221 0.469 0.211 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.223
13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
15 11.224 0.391 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.216 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 0.221
19 11.204 0.391 0.220 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.008 0.006 0.006 0.220 0.238 0.221
21 11.218 0.348 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.204 0.388 0.223 1.983 1.975 1.973 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.238 0.222
25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.201 0.373 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 0.229
27 11.204 0.375 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.375 0.224 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
30 11.203 0.373 0.224 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
37 11.202 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.226
41 11.201 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.193 0.382 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.230 0.225
45 11.197 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.201 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
53 11.172 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 0.228 0.225
54 11.171 0.330 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 0.225
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 0.229 0.228 0.229
63 11.154 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 0.228 0.230
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 0.228 0.229
67 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 0.228 0.227 0.230
69 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 0.229 0.228 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 0.228 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 0.249 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 0.339 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 1.980 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 0.479 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 6.781 1.895 -0.051 1.701 1.846 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.776 1.889 -0.048 1.706 1.841 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.784 1.854 -0.037 1.757 1.801 1.676 -0.098 -0.111 -0.086
0.006 0.004 0.008 0.006 0.005
10 6.773 1.898 -0.054 1.707 1.865 1.622 -0.085 -0.136 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.776 1.895 -0.050 1.697 1.843 1.661 -0.085 -0.135 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.776 1.889 -0.048 1.705 1.842 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.819 1.874 -0.052 1.734 1.725 1.815 -0.097 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.723 1.755 1.786 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.733 1.741 1.791 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.795 1.870 -0.047 1.727 1.757 1.757 -0.094 -0.105 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.820 1.874 -0.052 1.733 1.726 1.815 -0.096 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
24 6.796 1.870 -0.047 1.726 1.756 1.760 -0.094 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.767 1.744 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.801 1.864 -0.044 1.762 1.731 1.765 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.804 1.861 -0.043 1.767 1.743 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.807 1.863 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.813 1.863 -0.045 1.773 1.729 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.819 1.858 -0.043 1.756 1.757 1.771 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.821 1.860 -0.044 1.760 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.825 1.859 -0.045 1.757 1.761 1.774 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.755 1.757 1.771 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.833 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -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 1.779 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 1.768 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 6.777 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 1.875 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 2.550 1.692 0.009 0.121 0.387 0.128 0.012 0.020 0.014
0.007 0.046 0.052 0.046 0.016
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 927 MB
siesta: ==============================
Begin CG move = 74
==============================
outcoor: Atomic coordinates (fractional):
1.00468496 0.66164028 0.37372304 1 1 Zn
0.50446551 0.66191775 0.37706429 1 2 Zn
1.02334154 0.32911598 0.37319475 1 3 Zn
0.46479130 0.32841086 0.37987037 1 4 Zn
1.00432733 0.99492317 0.37360196 1 5 Zn
0.50504054 0.99536973 0.37704982 1 6 Zn
0.68533880 0.66040121 0.38994722 2 7 O
0.18375687 0.66392676 0.38720990 2 8 O
0.66262527 0.33040800 0.38838580 2 9 O
0.20416676 0.32826171 0.38488961 2 10 O
0.68627552 1.00216920 0.38911732 2 11 O
0.18358349 0.99276964 0.38720753 2 12 O
0.23640353 0.15296626 0.35229283 1 13 Zn
0.43190305 0.15854722 0.34901269 2 14 O
0.73512393 0.82901924 0.35599102 1 15 Zn
0.92803179 0.82848595 0.34905181 2 16 O
0.23581113 0.82820550 0.35281258 1 17 Zn
0.43046489 0.82843884 0.35162499 2 18 O
0.73479629 0.50462114 0.35240636 1 19 Zn
0.92830536 0.49051700 0.35035547 2 20 O
0.23614721 0.50388070 0.35234001 1 21 Zn
0.43260479 0.49896439 0.34909297 2 22 O
0.73588895 0.16037472 0.35204696 1 23 Zn
0.93104640 0.16784290 0.34995064 2 24 O
0.49341420 0.16192346 0.28365862 1 25 Zn
0.99304052 0.82825908 0.28324362 1 26 Zn
0.49419442 0.82806712 0.28623344 1 27 Zn
0.99311599 0.49571386 0.28346058 1 28 Zn
0.49360661 0.49384363 0.28365717 1 29 Zn
0.99387120 0.16122599 0.28328019 1 30 Zn
0.18548258 0.16048857 0.28661827 2 31 O
0.68669561 0.82863832 0.28906154 2 32 O
0.18494790 0.82827945 0.28666722 2 33 O
0.68570486 0.49426058 0.28767924 2 34 O
0.18494700 0.49649303 0.28662233 2 35 O
0.68586876 0.16328579 0.28746014 2 36 O
0.24333169 0.99450120 0.25178885 1 37 Zn
0.43727252 0.99363388 0.25251989 2 38 O
0.73617578 0.66307477 0.25212302 1 39 Zn
0.93101741 0.66123828 0.25194916 2 40 O
0.24320560 0.66209274 0.25178112 1 41 Zn
0.43700299 0.66321433 0.25245864 2 42 O
0.74317560 0.32891678 0.25181949 1 43 Zn
0.93485475 0.32882220 0.25188585 2 44 O
0.23925403 0.32791028 0.25207793 1 45 Zn
0.43260667 0.32858506 0.25204539 2 46 O
0.73596369 0.99396272 0.25215475 1 47 Zn
0.93135730 0.99511004 0.25185942 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
0.70352963 0.30234527 0.44606040 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 0.9938 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000479 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7672 -92230.6811 -92230.6895 0.0493 -3.5057
Dipole moment in unit cell = 0.0000 0.0000 0.3610 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000174 Ry/Bohr/e
siesta: 2 -92230.8110 -92230.7306 -92230.7389 0.0687 -3.4801
Dipole moment in unit cell = 0.0000 0.0000 0.7749 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e
siesta: 3 -92230.7556 -92230.7092 -92230.7178 0.0191 -3.4932
Dipole moment in unit cell = 0.0000 0.0000 0.8308 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e
siesta: 4 -92230.7552 -92230.7150 -92230.7234 0.0144 -3.4946
Dipole moment in unit cell = 0.0000 0.0000 1.0023 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e
siesta: 5 -92230.7551 -92230.7237 -92230.7322 0.0098 -3.5012
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: 6 -92230.7539 -92230.7331 -92230.7415 0.0060 -3.5048
Dipole moment in unit cell = 0.0000 0.0000 0.9451 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000456 Ry/Bohr/e
siesta: 7 -92230.7541 -92230.7429 -92230.7513 0.0054 -3.5041
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: 8 -92230.7537 -92230.7472 -92230.7556 0.0023 -3.5004
Dipole moment in unit cell = 0.0000 0.0000 0.9372 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e
siesta: 9 -92230.7534 -92230.7499 -92230.7583 0.0010 -3.5004
Dipole moment in unit cell = 0.0000 0.0000 0.9384 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e
siesta: 10 -92230.7534 -92230.7518 -92230.7602 0.0005 -3.5011
Dipole moment in unit cell = 0.0000 0.0000 0.9394 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7520
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.287556 -4.782006 -1.320504
----------------------------------------
Max 1.388944
Res 0.349548 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.313879 constrained
Stress-tensor-Voigt (kbar): -23.18 -32.90 -15.78 -0.13 -0.43 0.77
(Free)E + p*V (eV/cell) -92185.3042
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 11.230 0.473 0.211 1.978 1.982 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.217 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.234 0.177 0.222
3 11.270 0.490 0.220 1.977 1.983 1.971 1.976 1.970 0.008
0.003 0.002 0.003 0.008 0.238 0.186 0.233
4 11.226 0.501 0.194 1.981 1.972 1.974 1.983 1.973 0.007
0.006 0.003 0.003 0.009 0.236 0.168 0.214
5 11.230 0.474 0.210 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.222 0.472 0.210 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.223
13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
15 11.226 0.393 0.216 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.223
17 11.216 0.368 0.228 1.983 1.973 1.977 1.981 1.974 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.205 0.392 0.220 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.220 0.238 0.221
21 11.219 0.349 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.207 0.388 0.224 1.983 1.975 1.972 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.220 0.238 0.222
25 11.189 0.365 0.228 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.226
26 11.199 0.371 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 0.229
27 11.205 0.377 0.222 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.228 0.230
28 11.204 0.373 0.225 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.226
30 11.203 0.372 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
37 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 0.229 0.231 0.226
39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
41 11.202 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
43 11.193 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.225
45 11.197 0.387 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.202 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.172 0.330 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.172 0.329 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.171 0.330 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 0.225
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 0.229 0.228 0.229
63 11.154 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 0.228 0.230
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 0.228 0.229
67 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 0.228 0.227 0.230
69 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 0.229 0.228 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 0.228 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 0.339 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 0.338 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 0.339 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 1.980 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 6.780 1.895 -0.050 1.700 1.846 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.775 1.889 -0.048 1.705 1.841 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.777 1.852 -0.035 1.757 1.791 1.676 -0.098 -0.108 -0.085
0.006 0.004 0.007 0.006 0.005
10 6.773 1.898 -0.054 1.707 1.865 1.622 -0.085 -0.136 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.773 1.895 -0.050 1.696 1.839 1.660 -0.085 -0.134 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.775 1.889 -0.048 1.705 1.841 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.821 1.874 -0.052 1.735 1.726 1.815 -0.097 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.722 1.756 1.786 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.732 1.741 1.790 -0.096 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.795 1.870 -0.047 1.728 1.758 1.755 -0.094 -0.105 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.821 1.874 -0.052 1.733 1.727 1.817 -0.096 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.796 1.870 -0.047 1.727 1.756 1.759 -0.094 -0.105 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.810 1.863 -0.045 1.767 1.744 1.760 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.801 1.864 -0.044 1.762 1.731 1.766 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.767 1.743 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.807 1.863 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.812 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.758 1.755 1.773 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.819 1.858 -0.043 1.756 1.757 1.771 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.820 1.860 -0.044 1.759 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.824 1.859 -0.044 1.756 1.761 1.773 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.755 1.757 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.833 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -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 1.779 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 1.780 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 6.777 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 1.875 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 2.560 1.704 0.008 0.124 0.381 0.130 0.012 0.020 0.013
0.008 0.045 0.052 0.045 0.017
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 928 MB
siesta: ==============================
Begin CG move = 75
==============================
outcoor: Atomic coordinates (fractional):
1.00480120 0.66167184 0.37375380 1 1 Zn
0.50484009 0.66199362 0.37707554 1 2 Zn
1.02362682 0.32899361 0.37332583 1 3 Zn
0.46468005 0.32839135 0.37997006 1 4 Zn
1.00449885 0.99494068 0.37365953 1 5 Zn
0.50526568 0.99512136 0.37703778 1 6 Zn
0.68556672 0.66037517 0.38991198 2 7 O
0.18382468 0.66384880 0.38720394 2 8 O
0.66349698 0.33053537 0.38812641 2 9 O
0.20477439 0.32829613 0.38485868 2 10 O
0.68641621 1.00199785 0.38898824 2 11 O
0.18365155 0.99278905 0.38717913 2 12 O
0.23643121 0.15271957 0.35228471 1 13 Zn
0.43210378 0.15828893 0.34902562 2 14 O
0.73522425 0.82907405 0.35602488 1 15 Zn
0.92807150 0.82842546 0.34901831 2 16 O
0.23572149 0.82823209 0.35289987 1 17 Zn
0.43063674 0.82849307 0.35159431 2 18 O
0.73520069 0.50443841 0.35238645 1 19 Zn
0.92903642 0.49035543 0.35045459 2 20 O
0.23625596 0.50400609 0.35231351 1 21 Zn
0.43262217 0.49899538 0.34907449 2 22 O
0.73596990 0.16052010 0.35208532 1 23 Zn
0.93126746 0.16777382 0.35010855 2 24 O
0.49363741 0.16192243 0.28364837 1 25 Zn
0.99310362 0.82824275 0.28325192 1 26 Zn
0.49404681 0.82809305 0.28627151 1 27 Zn
0.99323091 0.49566771 0.28348592 1 28 Zn
0.49377542 0.49409441 0.28365079 1 29 Zn
0.99377850 0.16114089 0.28335283 1 30 Zn
0.18551121 0.16062951 0.28656804 2 31 O
0.68641224 0.82860338 0.28909957 2 32 O
0.18523507 0.82830592 0.28666882 2 33 O
0.68591384 0.49423139 0.28766137 2 34 O
0.18511338 0.49629023 0.28659062 2 35 O
0.68599879 0.16336859 0.28742600 2 36 O
0.24345134 0.99451083 0.25178885 1 37 Zn
0.43701985 0.99356281 0.25248778 2 38 O
0.73611802 0.66298288 0.25213504 1 39 Zn
0.93085589 0.66129965 0.25191342 2 40 O
0.24336503 0.66207438 0.25178541 1 41 Zn
0.43683183 0.66317708 0.25243337 2 42 O
0.74323223 0.32884444 0.25181782 1 43 Zn
0.93491065 0.32869182 0.25190380 2 44 O
0.23994631 0.32803109 0.25203758 1 45 Zn
0.43315165 0.32850891 0.25201777 2 46 O
0.73599049 0.99398768 0.25216760 1 47 Zn
0.93112784 0.99517509 0.25187015 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
0.69639071 0.30674332 0.44620850 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 1.1299 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000545 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7639 -92230.7744 -92230.7828 0.0358 -3.5052
Dipole moment in unit cell = -0.0000 -0.0000 -1.1044 D
Electric field for dipole correction = 0.000000 0.000000 0.000532 Ry/Bohr/e
siesta: 2 -92230.9528 -92230.7230 -92230.7314 0.0847 -3.5661
Dipole moment in unit cell = 0.0000 0.0000 0.8107 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e
siesta: 3 -92230.7582 -92230.7723 -92230.7810 0.0254 -3.4977
Dipole moment in unit cell = 0.0000 0.0000 0.8272 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e
siesta: 4 -92230.7579 -92230.7721 -92230.7806 0.0248 -3.4983
Dipole moment in unit cell = 0.0000 0.0000 0.9299 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e
siesta: 5 -92230.7564 -92230.7607 -92230.7691 0.0091 -3.5085
Dipole moment in unit cell = 0.0000 0.0000 1.0463 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000504 Ry/Bohr/e
siesta: 6 -92230.7559 -92230.7585 -92230.7669 0.0082 -3.5099
Dipole moment in unit cell = 0.0000 0.0000 0.9364 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e
siesta: 7 -92230.7552 -92230.7548 -92230.7631 0.0054 -3.5010
Dipole moment in unit cell = 0.0000 0.0000 0.9032 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e
siesta: 8 -92230.7553 -92230.7545 -92230.7629 0.0058 -3.5003
Dipole moment in unit cell = 0.0000 0.0000 0.9342 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000450 Ry/Bohr/e
siesta: 9 -92230.7548 -92230.7534 -92230.7618 0.0008 -3.5040
Dipole moment in unit cell = 0.0000 0.0000 0.9283 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e
siesta: 10 -92230.7548 -92230.7534 -92230.7618 0.0007 -3.5038
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: 11 -92230.7548 -92230.7538 -92230.7622 0.0002 -3.5034
Dipole moment in unit cell = 0.0000 0.0000 0.9271 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7540
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.193162 -4.766637 -1.453914
----------------------------------------
Max 1.389264
Res 0.347221 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.163100 constrained
Stress-tensor-Voigt (kbar): -23.26 -32.88 -15.88 -0.12 -0.38 0.81
(Free)E + p*V (eV/cell) -92185.2124
Target enthalpy (eV/cell) -92230.7624
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 0.472 0.212 1.978 1.982 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.218 0.466 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.235 0.177 0.222
3 11.268 0.491 0.219 1.977 1.983 1.971 1.977 1.970 0.007
0.003 0.002 0.003 0.008 0.238 0.185 0.232
4 11.235 0.509 0.194 1.981 1.972 1.974 1.983 1.973 0.007
0.006 0.003 0.004 0.009 0.237 0.172 0.213
5 11.229 0.473 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.221 0.470 0.211 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.223
13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.223
15 11.225 0.391 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.216 0.368 0.228 1.983 1.973 1.977 1.981 1.974 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.205 0.391 0.220 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.008 0.006 0.006 0.220 0.238 0.221
21 11.218 0.348 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.205 0.388 0.223 1.983 1.975 1.972 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.220 0.238 0.222
25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.224 0.226
26 11.200 0.372 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 0.229
27 11.205 0.375 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.374 0.224 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.226
30 11.203 0.373 0.224 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
37 11.202 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.226
41 11.201 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.193 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.225
45 11.197 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.225
47 11.201 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
53 11.172 0.330 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 0.225
54 11.171 0.330 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 0.225
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 0.229 0.228 0.229
63 11.154 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 0.228 0.230
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 0.228 0.229
67 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 0.228 0.227 0.230
69 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 0.229 0.228 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 0.228 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 0.249 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 0.339 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 1.980 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 6.780 1.895 -0.050 1.701 1.846 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.776 1.889 -0.048 1.705 1.841 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.783 1.854 -0.037 1.757 1.799 1.675 -0.098 -0.111 -0.086
0.006 0.004 0.008 0.006 0.005
10 6.773 1.898 -0.054 1.707 1.865 1.622 -0.085 -0.136 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.775 1.895 -0.050 1.697 1.842 1.660 -0.085 -0.135 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.775 1.889 -0.048 1.705 1.841 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.820 1.874 -0.052 1.734 1.726 1.815 -0.097 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.723 1.755 1.786 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.733 1.741 1.790 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.795 1.870 -0.047 1.727 1.758 1.757 -0.094 -0.105 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.820 1.874 -0.052 1.733 1.727 1.816 -0.096 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.796 1.870 -0.047 1.727 1.756 1.760 -0.094 -0.105 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.767 1.744 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.801 1.864 -0.044 1.762 1.731 1.765 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.767 1.743 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.807 1.863 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.813 1.863 -0.045 1.773 1.729 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.819 1.858 -0.043 1.756 1.757 1.771 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.821 1.860 -0.044 1.759 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.825 1.859 -0.044 1.757 1.761 1.773 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.755 1.757 1.771 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.833 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -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 1.779 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 1.768 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 -0.083 -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 1.694 0.009 0.122 0.386 0.128 0.012 0.020 0.014
0.007 0.046 0.052 0.046 0.016
mulliken: Qtot = 867.000
cgvc: Finished line minimization 30. Mean atomic displacement = 0.0230
* Maximum dynamic memory allocated = 929 MB
siesta: ==============================
Begin CG move = 76
==============================
outcoor: Atomic coordinates (fractional):
1.00476240 0.66155207 0.37372063 1 1 Zn
0.50474972 0.66197784 0.37708823 1 2 Zn
1.02344761 0.32912947 0.37321371 1 3 Zn
0.46491799 0.32848777 0.37982841 1 4 Zn
1.00454983 0.99506334 0.37360925 1 5 Zn
0.50515781 0.99517882 0.37703369 1 6 Zn
0.68523165 0.66054357 0.38992475 2 7 O
0.18373204 0.66385853 0.38718054 2 8 O
0.66256023 0.33030347 0.38855638 2 9 O
0.20434735 0.32829695 0.38490882 2 10 O
0.68622736 1.00226003 0.38916860 2 11 O
0.18352813 0.99286994 0.38716591 2 12 O
0.23626902 0.15281131 0.35232656 1 13 Zn
0.43189415 0.15839755 0.34901032 2 14 O
0.73517015 0.82904850 0.35607653 1 15 Zn
0.92799300 0.82844783 0.34905522 2 16 O
0.23562334 0.82822809 0.35285107 1 17 Zn
0.43062333 0.82853528 0.35162487 2 18 O
0.73483202 0.50446558 0.35244340 1 19 Zn
0.92826505 0.49049503 0.35034504 2 20 O
0.23616495 0.50394017 0.35234802 1 21 Zn
0.43250640 0.49906038 0.34910005 2 22 O
0.73592101 0.16040251 0.35202914 1 23 Zn
0.93090642 0.16787303 0.34992315 2 24 O
0.49348409 0.16208308 0.28363960 1 25 Zn
0.99296624 0.82825152 0.28323829 1 26 Zn
0.49418813 0.82810126 0.28625779 1 27 Zn
0.99307909 0.49573006 0.28349557 1 28 Zn
0.49360562 0.49394081 0.28363617 1 29 Zn
0.99375777 0.16117167 0.28327247 1 30 Zn
0.18549488 0.16044531 0.28663172 2 31 O
0.68659879 0.82864571 0.28908998 2 32 O
0.18504578 0.82830696 0.28667418 2 33 O
0.68571638 0.49421988 0.28766625 2 34 O
0.18492898 0.49646460 0.28663417 2 35 O
0.68586285 0.16336583 0.28744841 2 36 O
0.24349597 0.99444165 0.25177929 1 37 Zn
0.43716269 0.99360062 0.25250030 2 38 O
0.73617919 0.66295680 0.25210984 1 39 Zn
0.93099825 0.66129178 0.25195755 2 40 O
0.24337423 0.66211619 0.25177195 1 41 Zn
0.43691624 0.66317329 0.25246332 2 42 O
0.74318910 0.32883976 0.25181780 1 43 Zn
0.93491048 0.32877560 0.25189346 2 44 O
0.23879394 0.32804191 0.25204953 1 45 Zn
0.43250429 0.32849340 0.25202334 2 46 O
0.73605275 0.99405823 0.25213928 1 47 Zn
0.93130311 0.99514781 0.25187325 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
0.70600610 0.30073336 0.44587761 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 0.9345 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 -92230.7784 -92230.6956 -92230.7040 0.0493 -3.5037
Dipole moment in unit cell = 0.0000 0.0000 0.9761 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000470 Ry/Bohr/e
siesta: 2 -92230.8115 -92230.7415 -92230.7498 0.0676 -3.4875
Dipole moment in unit cell = 0.0000 0.0000 0.9525 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e
siesta: 3 -92230.7670 -92230.7264 -92230.7349 0.0141 -3.4951
Dipole moment in unit cell = 0.0000 0.0000 0.9512 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e
siesta: 4 -92230.7667 -92230.7298 -92230.7382 0.0121 -3.4959
Dipole moment in unit cell = 0.0000 0.0000 0.9398 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e
siesta: 5 -92230.7658 -92230.7490 -92230.7574 0.0080 -3.5029
Dipole moment in unit cell = 0.0000 0.0000 0.9588 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000462 Ry/Bohr/e
siesta: 6 -92230.7649 -92230.7590 -92230.7674 0.0022 -3.5004
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: 7 -92230.7649 -92230.7599 -92230.7683 0.0016 -3.5000
Dipole moment in unit cell = 0.0000 0.0000 0.9319 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000449 Ry/Bohr/e
siesta: 8 -92230.7648 -92230.7615 -92230.7699 0.0009 -3.4994
Dipole moment in unit cell = 0.0000 0.0000 0.9405 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e
siesta: 9 -92230.7647 -92230.7629 -92230.7713 0.0006 -3.5000
Dipole moment in unit cell = 0.0000 0.0000 0.9459 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000456 Ry/Bohr/e
siesta: 10 -92230.7647 -92230.7631 -92230.7715 0.0005 -3.5002
Dipole moment in unit cell = 0.0000 0.0000 0.9448 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000455 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7639
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.149690 -4.821846 -1.325884
----------------------------------------
Max 1.388882
Res 0.347980 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.300039 constrained
Stress-tensor-Voigt (kbar): -23.30 -32.80 -15.75 -0.12 -0.35 0.76
(Free)E + p*V (eV/cell) -92185.3255
Target enthalpy (eV/cell) -92230.7723
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 0.473 0.211 1.978 1.982 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.217 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.234 0.177 0.222
3 11.271 0.491 0.220 1.977 1.983 1.971 1.976 1.970 0.008
0.003 0.002 0.004 0.008 0.238 0.186 0.233
4 11.224 0.500 0.194 1.981 1.972 1.975 1.983 1.973 0.007
0.006 0.003 0.003 0.009 0.236 0.167 0.214
5 11.231 0.474 0.211 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.221 0.471 0.211 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.222
13 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 0.245 0.244 0.223
15 11.226 0.393 0.216 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.223
17 11.216 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 0.221
19 11.205 0.392 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.220 0.238 0.221
21 11.218 0.348 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.207 0.388 0.225 1.983 1.975 1.972 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.220 0.238 0.222
25 11.190 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.225
26 11.200 0.371 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 0.229
27 11.205 0.376 0.222 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.204 0.373 0.225 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
29 11.191 0.367 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.226
30 11.203 0.372 0.225 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
37 11.202 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.202 0.396 0.207 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
41 11.202 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
43 11.193 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.225
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 0.228 0.230 0.225
47 11.202 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.172 0.330 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
53 11.173 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.171 0.330 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 0.225
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 0.229 0.228 0.229
63 11.154 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 0.228 0.230
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 0.228 0.229
67 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 0.228 0.227 0.230
69 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 0.228 0.229
71 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
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 0.338 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 0.339 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 1.980 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 6.781 1.894 -0.050 1.700 1.847 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.778 1.852 -0.035 1.757 1.791 1.676 -0.098 -0.108 -0.085
0.006 0.004 0.007 0.006 0.005
10 6.773 1.898 -0.054 1.707 1.865 1.622 -0.085 -0.136 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.773 1.895 -0.050 1.696 1.838 1.660 -0.085 -0.133 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.820 1.874 -0.052 1.734 1.726 1.815 -0.097 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.756 1.786 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.732 1.741 1.790 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.795 1.870 -0.047 1.728 1.758 1.755 -0.094 -0.105 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.821 1.874 -0.052 1.733 1.728 1.816 -0.096 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.795 1.870 -0.047 1.727 1.756 1.759 -0.094 -0.105 -0.105
0.008 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.767 1.744 1.760 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.801 1.864 -0.044 1.762 1.730 1.765 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.767 1.743 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.812 1.863 -0.045 1.773 1.727 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.807 1.863 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.813 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.819 1.858 -0.043 1.756 1.757 1.771 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.821 1.860 -0.044 1.759 1.755 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.824 1.859 -0.044 1.756 1.760 1.773 -0.101 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.819 1.858 -0.043 1.755 1.757 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.769 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -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 1.779 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 1.780 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 -0.083 -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 2.560 1.704 0.008 0.126 0.379 0.131 0.012 0.020 0.013
0.009 0.045 0.052 0.044 0.017
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 930 MB
siesta: ==============================
Begin CG move = 77
==============================
outcoor: Atomic coordinates (fractional):
1.00472360 0.66143231 0.37368745 1 1 Zn
0.50465934 0.66196207 0.37710092 1 2 Zn
1.02326841 0.32926532 0.37310159 1 3 Zn
0.46515593 0.32858419 0.37968676 1 4 Zn
1.00460081 0.99518599 0.37355896 1 5 Zn
0.50504994 0.99523628 0.37702960 1 6 Zn
0.68489657 0.66071197 0.38993751 2 7 O
0.18363939 0.66386825 0.38715715 2 8 O
0.66162348 0.33007156 0.38898634 2 9 O
0.20392030 0.32829777 0.38495896 2 10 O
0.68603852 1.00252221 0.38934897 2 11 O
0.18340472 0.99295082 0.38715270 2 12 O
0.23610683 0.15290305 0.35236841 1 13 Zn
0.43168451 0.15850618 0.34899502 2 14 O
0.73511606 0.82902296 0.35612818 1 15 Zn
0.92791450 0.82847020 0.34909213 2 16 O
0.23552518 0.82822409 0.35280226 1 17 Zn
0.43060992 0.82857749 0.35165543 2 18 O
0.73446335 0.50449274 0.35250035 1 19 Zn
0.92749367 0.49063463 0.35023550 2 20 O
0.23607394 0.50387425 0.35238253 1 21 Zn
0.43239063 0.49912537 0.34912560 2 22 O
0.73587211 0.16028492 0.35197296 1 23 Zn
0.93054538 0.16797225 0.34973775 2 24 O
0.49333076 0.16224374 0.28363083 1 25 Zn
0.99282886 0.82826028 0.28322466 1 26 Zn
0.49432945 0.82810946 0.28624407 1 27 Zn
0.99292727 0.49579241 0.28350522 1 28 Zn
0.49343582 0.49378721 0.28362154 1 29 Zn
0.99373703 0.16120246 0.28319211 1 30 Zn
0.18547856 0.16026111 0.28669541 2 31 O
0.68678535 0.82868805 0.28908038 2 32 O
0.18485648 0.82830799 0.28667953 2 33 O
0.68551892 0.49420838 0.28767113 2 34 O
0.18474458 0.49663897 0.28667772 2 35 O
0.68572691 0.16336307 0.28747083 2 36 O
0.24354059 0.99437248 0.25176972 1 37 Zn
0.43730554 0.99363844 0.25251282 2 38 O
0.73624036 0.66293072 0.25208464 1 39 Zn
0.93114061 0.66128392 0.25200167 2 40 O
0.24338342 0.66215801 0.25175848 1 41 Zn
0.43700066 0.66316951 0.25249327 2 42 O
0.74314598 0.32883509 0.25181778 1 43 Zn
0.93491030 0.32885939 0.25188312 2 44 O
0.23764157 0.32805272 0.25206148 1 45 Zn
0.43185693 0.32847788 0.25202891 2 46 O
0.73611501 0.99412878 0.25211096 1 47 Zn
0.93147839 0.99512053 0.25187636 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
0.71562148 0.29472340 0.44554672 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 0.9218 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7833 -92230.6766 -92230.6850 0.0460 -3.5029
Dipole moment in unit cell = 0.0000 0.0000 1.1063 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000533 Ry/Bohr/e
siesta: 2 -92230.8131 -92230.7489 -92230.7573 0.0633 -3.4819
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: 3 -92230.7726 -92230.7192 -92230.7277 0.0129 -3.4921
Dipole moment in unit cell = 0.0000 0.0000 0.9899 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e
siesta: 4 -92230.7725 -92230.7255 -92230.7339 0.0105 -3.4925
Dipole moment in unit cell = 0.0000 0.0000 0.9099 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000439 Ry/Bohr/e
siesta: 5 -92230.7718 -92230.7486 -92230.7571 0.0075 -3.4966
Dipole moment in unit cell = 0.0000 0.0000 0.9990 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000481 Ry/Bohr/e
siesta: 6 -92230.7710 -92230.7579 -92230.7663 0.0045 -3.4993
Dipole moment in unit cell = 0.0000 0.0000 1.0019 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e
siesta: 7 -92230.7710 -92230.7585 -92230.7669 0.0048 -3.4991
Dipole moment in unit cell = 0.0000 0.0000 0.9655 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 8 -92230.7708 -92230.7669 -92230.7753 0.0012 -3.4962
Dipole moment in unit cell = 0.0000 0.0000 0.9570 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e
siesta: 9 -92230.7707 -92230.7675 -92230.7759 0.0011 -3.4961
Dipole moment in unit cell = 0.0000 0.0000 0.9671 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: 10 -92230.7706 -92230.7691 -92230.7775 0.0005 -3.4970
Dipole moment in unit cell = 0.0000 0.0000 0.9648 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 11 -92230.7705 -92230.7696 -92230.7780 0.0003 -3.4967
Dipole moment in unit cell = 0.0000 0.0000 0.9663 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7698
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.157100 -4.841147 -1.200073
----------------------------------------
Max 1.388574
Res 0.350330 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.538243 constrained
Stress-tensor-Voigt (kbar): -23.33 -32.72 -15.52 -0.15 -0.37 0.73
(Free)E + p*V (eV/cell) -92185.5118
Target enthalpy (eV/cell) -92230.7782
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 0.211 1.978 1.982 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.215 0.463 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.234 0.177 0.222
3 11.275 0.492 0.221 1.977 1.983 1.971 1.975 1.970 0.008
0.003 0.002 0.004 0.008 0.238 0.188 0.234
4 11.214 0.492 0.194 1.981 1.972 1.975 1.984 1.973 0.007
0.006 0.003 0.003 0.009 0.236 0.164 0.215
5 11.232 0.475 0.211 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.221 0.471 0.210 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.222
13 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.227 0.394 0.216 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.223
17 11.216 0.369 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 0.221
19 11.206 0.394 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.220 0.238 0.220
21 11.218 0.348 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.224
23 11.209 0.387 0.227 1.983 1.975 1.971 1.979 1.975 0.004
0.007 0.008 0.006 0.006 0.220 0.239 0.223
25 11.190 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.225
26 11.199 0.370 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 0.228
27 11.206 0.377 0.222 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.204 0.371 0.226 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
29 11.192 0.368 0.226 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.226
30 11.202 0.371 0.226 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
37 11.202 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
39 11.203 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
41 11.202 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
43 11.194 0.384 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.225
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 0.230 0.225
47 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 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.172 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.169 0.324 0.246 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 11.173 0.332 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.171 0.330 0.242 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
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 0.229 0.228 0.229
63 11.154 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 0.228 0.230
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 0.228 0.229
67 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 0.228 0.227 0.230
69 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
71 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
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 1.980 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 6.781 1.894 -0.050 1.700 1.847 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.769 1.850 -0.033 1.757 1.778 1.676 -0.097 -0.104 -0.084
0.006 0.004 0.007 0.006 0.005
10 6.773 1.898 -0.054 1.707 1.864 1.622 -0.085 -0.136 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.770 1.896 -0.050 1.696 1.833 1.660 -0.085 -0.132 -0.079
0.007 0.005 0.006 0.006 0.005
12 6.776 1.889 -0.048 1.706 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.821 1.874 -0.052 1.734 1.727 1.815 -0.097 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.756 1.785 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.732 1.741 1.790 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.794 1.870 -0.047 1.729 1.758 1.753 -0.094 -0.105 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.733 1.729 1.817 -0.096 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.794 1.869 -0.046 1.728 1.755 1.757 -0.094 -0.104 -0.104
0.008 0.006 0.005 0.008 0.007
31 6.810 1.863 -0.045 1.767 1.743 1.760 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.800 1.864 -0.044 1.761 1.730 1.765 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.768 1.742 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.811 1.863 -0.045 1.773 1.727 1.772 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.045 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.812 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.820 1.858 -0.043 1.756 1.757 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.821 1.860 -0.044 1.759 1.755 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.822 1.859 -0.044 1.755 1.759 1.773 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.819 1.858 -0.043 1.755 1.757 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.769 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 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
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 1.875 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 2.573 1.714 0.007 0.129 0.370 0.138 0.012 0.020 0.014
0.011 0.045 0.052 0.043 0.019
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 931 MB
siesta: ==============================
Begin CG move = 78
==============================
outcoor: Atomic coordinates (fractional):
1.00468480 0.66131254 0.37365428 1 1 Zn
0.50456897 0.66194629 0.37711361 1 2 Zn
1.02308920 0.32940118 0.37298946 1 3 Zn
0.46539387 0.32868061 0.37954511 1 4 Zn
1.00465178 0.99530865 0.37350867 1 5 Zn
0.50494208 0.99529373 0.37702551 1 6 Zn
0.68456150 0.66088037 0.38995028 2 7 O
0.18354674 0.66387798 0.38713375 2 8 O
0.66068673 0.32983966 0.38941630 2 9 O
0.20349325 0.32829859 0.38500910 2 10 O
0.68584967 1.00278438 0.38952934 2 11 O
0.18328130 0.99303170 0.38713948 2 12 O
0.23594464 0.15299479 0.35241026 1 13 Zn
0.43147488 0.15861480 0.34897972 2 14 O
0.73506196 0.82899742 0.35617983 1 15 Zn
0.92783600 0.82849257 0.34912904 2 16 O
0.23542703 0.82822008 0.35275346 1 17 Zn
0.43059651 0.82861971 0.35168599 2 18 O
0.73409468 0.50451990 0.35255730 1 19 Zn
0.92672230 0.49077423 0.35012595 2 20 O
0.23598293 0.50380833 0.35241704 1 21 Zn
0.43227485 0.49919037 0.34915115 2 22 O
0.73582322 0.16016732 0.35191678 1 23 Zn
0.93018435 0.16807147 0.34955234 2 24 O
0.49317744 0.16240440 0.28362207 1 25 Zn
0.99269148 0.82826905 0.28321103 1 26 Zn
0.49447077 0.82811767 0.28623034 1 27 Zn
0.99277544 0.49585476 0.28351486 1 28 Zn
0.49326603 0.49363361 0.28360691 1 29 Zn
0.99371630 0.16123324 0.28311175 1 30 Zn
0.18546224 0.16007691 0.28675910 2 31 O
0.68697190 0.82873039 0.28907079 2 32 O
0.18466719 0.82830903 0.28668489 2 33 O
0.68532145 0.49419687 0.28767602 2 34 O
0.18456018 0.49681335 0.28672126 2 35 O
0.68559097 0.16336031 0.28749324 2 36 O
0.24358521 0.99430331 0.25176015 1 37 Zn
0.43744838 0.99367625 0.25252535 2 38 O
0.73630153 0.66290464 0.25205944 1 39 Zn
0.93128296 0.66127606 0.25204579 2 40 O
0.24339262 0.66219982 0.25174502 1 41 Zn
0.43708507 0.66316573 0.25252322 2 42 O
0.74310285 0.32883042 0.25181776 1 43 Zn
0.93491013 0.32894317 0.25187277 2 44 O
0.23648920 0.32806354 0.25207343 1 45 Zn
0.43120956 0.32846237 0.25203448 2 46 O
0.73617727 0.99419932 0.25208265 1 47 Zn
0.93165367 0.99509325 0.25187946 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
0.72523687 0.28871343 0.44521583 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 0.9219 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7757 -92230.6481 -92230.6565 0.0402 -3.5021
Dipole moment in unit cell = 0.0000 0.0000 1.1671 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e
siesta: 2 -92230.8019 -92230.7446 -92230.7530 0.0569 -3.4746
Dipole moment in unit cell = 0.0000 0.0000 1.0394 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000501 Ry/Bohr/e
siesta: 3 -92230.7666 -92230.7042 -92230.7126 0.0146 -3.4878
Dipole moment in unit cell = 0.0000 0.0000 1.0160 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e
siesta: 4 -92230.7661 -92230.7148 -92230.7232 0.0119 -3.4885
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: 5 -92230.7654 -92230.7410 -92230.7494 0.0080 -3.4927
Dipole moment in unit cell = 0.0000 0.0000 1.0306 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000497 Ry/Bohr/e
siesta: 6 -92230.7644 -92230.7510 -92230.7594 0.0044 -3.4957
Dipole moment in unit cell = 0.0000 0.0000 1.0301 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000496 Ry/Bohr/e
siesta: 7 -92230.7643 -92230.7515 -92230.7599 0.0047 -3.4954
Dipole moment in unit cell = 0.0000 0.0000 0.9900 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e
siesta: 8 -92230.7642 -92230.7604 -92230.7688 0.0014 -3.4929
Dipole moment in unit cell = 0.0000 0.0000 0.9893 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e
siesta: 9 -92230.7641 -92230.7613 -92230.7697 0.0011 -3.4932
Dipole moment in unit cell = 0.0000 0.0000 0.9904 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e
siesta: 10 -92230.7640 -92230.7626 -92230.7710 0.0006 -3.4938
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: 11 -92230.7641 -92230.7633 -92230.7718 0.0002 -3.4935
Dipole moment in unit cell = 0.0000 0.0000 0.9907 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7633
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.310541 -4.889956 -1.050062
----------------------------------------
Max 1.388310
Res 0.354877 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.812455 constrained
Stress-tensor-Voigt (kbar): -23.27 -32.62 -15.30 -0.19 -0.42 0.77
(Free)E + p*V (eV/cell) -92185.7448
Target enthalpy (eV/cell) -92230.7718
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 0.211 1.978 1.982 1.972 1.979 1.971 0.007
0.003 0.002 0.002 0.008 0.235 0.180 0.226
2 11.214 0.461 0.214 1.979 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.234 0.178 0.222
3 11.279 0.492 0.223 1.977 1.983 1.971 1.974 1.969 0.008
0.003 0.002 0.004 0.009 0.238 0.190 0.235
4 11.206 0.484 0.195 1.981 1.973 1.976 1.984 1.973 0.007
0.006 0.003 0.003 0.009 0.236 0.163 0.216
5 11.233 0.475 0.211 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.220 0.471 0.210 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.176 0.222
13 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 0.245 0.244 0.224
15 11.227 0.395 0.215 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.223
17 11.216 0.369 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 0.221
19 11.207 0.395 0.218 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.220 0.238 0.220
21 11.218 0.347 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.225
23 11.211 0.386 0.229 1.983 1.975 1.971 1.979 1.975 0.004
0.007 0.008 0.006 0.006 0.220 0.239 0.224
25 11.190 0.365 0.227 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.225
26 11.198 0.369 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.228
27 11.206 0.378 0.222 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.203 0.370 0.227 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.227 0.229
29 11.192 0.368 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.226
30 11.202 0.369 0.227 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
37 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 0.228 0.231 0.226
39 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
41 11.202 0.392 0.209 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
43 11.194 0.385 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.225
45 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 0.228 0.230 0.225
47 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 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.172 0.331 0.241 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 11.172 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.169 0.324 0.246 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 11.174 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.171 0.330 0.242 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
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 11.154 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 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.228 0.227 0.230
69 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
71 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
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 1.980 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 6.781 1.893 -0.050 1.699 1.848 1.662 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.757 1.846 -0.031 1.756 1.762 1.675 -0.097 -0.099 -0.083
0.007 0.003 0.006 0.006 0.005
10 6.772 1.898 -0.054 1.707 1.864 1.623 -0.085 -0.136 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.767 1.896 -0.050 1.696 1.828 1.660 -0.085 -0.130 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.776 1.889 -0.048 1.706 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.821 1.874 -0.052 1.734 1.728 1.815 -0.097 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.811 1.871 -0.050 1.722 1.757 1.785 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.812 1.872 -0.050 1.732 1.741 1.790 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.793 1.870 -0.047 1.729 1.758 1.752 -0.094 -0.105 -0.103
0.008 0.006 0.005 0.008 0.007
22 6.823 1.874 -0.052 1.733 1.730 1.817 -0.096 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.793 1.869 -0.046 1.728 1.755 1.756 -0.094 -0.104 -0.104
0.008 0.006 0.005 0.008 0.007
31 6.810 1.863 -0.045 1.767 1.743 1.761 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.800 1.864 -0.044 1.761 1.730 1.765 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.768 1.742 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.810 1.863 -0.045 1.773 1.726 1.772 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.045 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.812 1.862 -0.045 1.774 1.727 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.820 1.858 -0.043 1.756 1.758 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.821 1.860 -0.044 1.759 1.755 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.764 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.821 1.859 -0.044 1.754 1.759 1.773 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.819 1.858 -0.043 1.754 1.757 1.773 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.769 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.834 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
60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 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
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 1.875 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 2.589 1.726 0.007 0.133 0.359 0.148 0.011 0.020 0.014
0.012 0.044 0.051 0.042 0.021
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 933 MB
siesta: ==============================
Begin CG move = 79
==============================
outcoor: Atomic coordinates (fractional):
1.00471905 0.66141828 0.37368357 1 1 Zn
0.50464876 0.66196022 0.37710240 1 2 Zn
1.02324743 0.32928123 0.37308846 1 3 Zn
0.46518379 0.32859548 0.37967017 1 4 Zn
1.00460677 0.99520036 0.37355307 1 5 Zn
0.50503731 0.99524300 0.37702912 1 6 Zn
0.68485734 0.66073169 0.38993901 2 7 O
0.18362854 0.66386939 0.38715441 2 8 O
0.66151379 0.33004441 0.38903668 2 9 O
0.20387029 0.32829787 0.38496483 2 10 O
0.68601640 1.00255290 0.38937009 2 11 O
0.18339026 0.99296029 0.38715115 2 12 O
0.23608784 0.15291379 0.35237331 1 13 Zn
0.43165997 0.15851889 0.34899323 2 14 O
0.73510972 0.82901997 0.35613423 1 15 Zn
0.92790531 0.82847282 0.34909645 2 16 O
0.23551369 0.82822362 0.35279655 1 17 Zn
0.43060835 0.82858243 0.35165901 2 18 O
0.73442018 0.50449592 0.35250702 1 19 Zn
0.92740335 0.49065098 0.35022267 2 20 O
0.23606328 0.50386653 0.35238657 1 21 Zn
0.43237707 0.49913298 0.34912859 2 22 O
0.73586639 0.16027115 0.35196638 1 23 Zn
0.93050311 0.16798387 0.34971604 2 24 O
0.49331281 0.16226255 0.28362981 1 25 Zn
0.99281278 0.82826131 0.28322307 1 26 Zn
0.49434600 0.82811042 0.28624246 1 27 Zn
0.99290949 0.49579971 0.28350635 1 28 Zn
0.49341594 0.49376922 0.28361983 1 29 Zn
0.99373461 0.16120606 0.28318270 1 30 Zn
0.18547665 0.16023954 0.28670287 2 31 O
0.68680719 0.82869301 0.28907926 2 32 O
0.18483432 0.82830812 0.28668016 2 33 O
0.68549579 0.49420703 0.28767171 2 34 O
0.18472299 0.49665939 0.28668282 2 35 O
0.68571099 0.16336275 0.28747345 2 36 O
0.24354581 0.99436438 0.25176860 1 37 Zn
0.43732226 0.99364286 0.25251429 2 38 O
0.73624752 0.66292767 0.25208169 1 39 Zn
0.93115727 0.66128300 0.25200683 2 40 O
0.24338450 0.66216290 0.25175691 1 41 Zn
0.43701054 0.66316907 0.25249677 2 42 O
0.74314093 0.32883454 0.25181778 1 43 Zn
0.93491028 0.32886920 0.25188191 2 44 O
0.23750664 0.32805399 0.25206288 1 45 Zn
0.43178113 0.32847607 0.25202956 2 46 O
0.73612230 0.99413704 0.25210765 1 47 Zn
0.93149892 0.99511733 0.25187672 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
0.71674735 0.29401969 0.44550797 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 1.3095 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000631 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7815 -92230.8345 -92230.8429 0.0363 -3.4934
Dipole moment in unit cell = -0.0000 -0.0000 -1.8354 D
Electric field for dipole correction = 0.000000 0.000000 0.000885 Ry/Bohr/e
siesta: 2 -92231.0957 -92230.7216 -92230.7299 0.0780 -3.6315
Dipole moment in unit cell = 0.0000 0.0000 0.9084 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000438 Ry/Bohr/e
siesta: 3 -92230.7745 -92230.8268 -92230.8355 0.0238 -3.4870
Dipole moment in unit cell = 0.0000 0.0000 0.9153 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e
siesta: 4 -92230.7741 -92230.8261 -92230.8345 0.0230 -3.4876
Dipole moment in unit cell = 0.0000 0.0000 0.9530 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e
siesta: 5 -92230.7721 -92230.7946 -92230.8031 0.0083 -3.5043
Dipole moment in unit cell = 0.0000 0.0000 1.1037 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000532 Ry/Bohr/e
siesta: 6 -92230.7717 -92230.7870 -92230.7954 0.0072 -3.5052
Dipole moment in unit cell = 0.0000 0.0000 0.9654 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 7 -92230.7711 -92230.7761 -92230.7845 0.0057 -3.4950
Dipole moment in unit cell = 0.0000 0.0000 0.9415 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e
siesta: 8 -92230.7712 -92230.7753 -92230.7837 0.0062 -3.4949
Dipole moment in unit cell = 0.0000 0.0000 0.9749 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000470 Ry/Bohr/e
siesta: 9 -92230.7707 -92230.7698 -92230.7782 0.0010 -3.4972
Dipole moment in unit cell = 0.0000 0.0000 0.9670 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: 10 -92230.7707 -92230.7697 -92230.7781 0.0008 -3.4968
Dipole moment in unit cell = 0.0000 0.0000 0.9695 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e
siesta: 11 -92230.7707 -92230.7697 -92230.7781 0.0003 -3.4965
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: E_KS(eV) = -92230.7698
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.164439 -4.845700 -1.181793
----------------------------------------
Max 1.388603
Res 0.350733 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.565886 constrained
Stress-tensor-Voigt (kbar): -23.34 -32.73 -15.50 -0.16 -0.39 0.74
(Free)E + p*V (eV/cell) -92185.5145
Target enthalpy (eV/cell) -92230.7782
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 0.211 1.978 1.982 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
2 11.215 0.463 0.213 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.002 0.008 0.234 0.177 0.222
3 11.276 0.492 0.221 1.977 1.983 1.971 1.975 1.970 0.008
0.003 0.002 0.004 0.008 0.238 0.188 0.234
4 11.213 0.491 0.194 1.981 1.972 1.975 1.984 1.973 0.007
0.006 0.003 0.003 0.009 0.236 0.164 0.215
5 11.232 0.475 0.211 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.221 0.471 0.210 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.177 0.222
13 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.227 0.394 0.216 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.223
17 11.216 0.369 0.227 1.983 1.973 1.977 1.981 1.974 0.002
0.006 0.007 0.004 0.005 0.243 0.243 0.221
19 11.206 0.394 0.219 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.220 0.238 0.220
21 11.218 0.348 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.245 0.224
23 11.210 0.387 0.227 1.983 1.975 1.971 1.979 1.975 0.004
0.007 0.008 0.006 0.006 0.220 0.239 0.223
25 11.190 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.225
26 11.199 0.370 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.228
27 11.206 0.377 0.222 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.204 0.371 0.226 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
29 11.192 0.368 0.226 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.226
30 11.202 0.370 0.226 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
37 11.202 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
39 11.203 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
41 11.202 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
43 11.194 0.384 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.225
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 0.230 0.225
47 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 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.172 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.169 0.324 0.246 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 11.173 0.332 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.171 0.330 0.242 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
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 11.154 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 0.228 0.230
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 0.228 0.229
67 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 0.228 0.227 0.230
69 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
71 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
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 1.980 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 6.781 1.894 -0.050 1.700 1.848 1.661 -0.085 -0.139 -0.079
0.007 0.006 0.007 0.007 0.005
8 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.768 1.849 -0.033 1.757 1.776 1.676 -0.097 -0.103 -0.084
0.006 0.004 0.007 0.006 0.005
10 6.772 1.898 -0.054 1.707 1.864 1.622 -0.085 -0.136 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.770 1.896 -0.050 1.696 1.833 1.660 -0.085 -0.132 -0.079
0.007 0.005 0.006 0.006 0.005
12 6.776 1.889 -0.048 1.706 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.821 1.874 -0.052 1.734 1.727 1.815 -0.097 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.812 1.871 -0.050 1.722 1.756 1.785 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.812 1.872 -0.050 1.732 1.741 1.790 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.794 1.870 -0.047 1.729 1.758 1.753 -0.094 -0.105 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.733 1.729 1.817 -0.096 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.794 1.869 -0.046 1.728 1.755 1.757 -0.094 -0.104 -0.104
0.008 0.006 0.005 0.008 0.007
31 6.810 1.863 -0.045 1.767 1.743 1.760 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.800 1.864 -0.044 1.761 1.730 1.765 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.768 1.742 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.811 1.863 -0.045 1.773 1.727 1.772 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.045 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.812 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.820 1.858 -0.043 1.756 1.758 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.821 1.860 -0.044 1.759 1.755 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.822 1.859 -0.044 1.755 1.759 1.773 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.819 1.858 -0.043 1.755 1.757 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.769 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 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
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 1.875 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 2.575 1.715 0.007 0.130 0.369 0.139 0.012 0.019 0.014
0.011 0.044 0.052 0.043 0.019
mulliken: Qtot = 867.000
cgvc: Finished line minimization 31. Mean atomic displacement = 0.0234
* Maximum dynamic memory allocated = 934 MB
siesta: ==============================
Begin CG move = 80
==============================
outcoor: Atomic coordinates (fractional):
1.00471822 0.66127303 0.37365608 1 1 Zn
0.50476758 0.66202637 0.37712773 1 2 Zn
1.02306311 0.32939186 0.37305976 1 3 Zn
0.46549358 0.32866324 0.37956532 1 4 Zn
1.00471678 0.99540898 0.37352174 1 5 Zn
0.50507386 0.99515264 0.37700962 1 6 Zn
0.68461103 0.66097995 0.38992891 2 7 O
0.18354123 0.66383426 0.38711692 2 8 O
0.66094685 0.32959821 0.38970200 2 9 O
0.20371921 0.32834241 0.38501725 2 10 O
0.68589708 1.00284978 0.38956550 2 11 O
0.18330108 0.99305113 0.38711468 2 12 O
0.23590173 0.15286841 0.35241563 1 13 Zn
0.43148273 0.15842061 0.34899204 2 14 O
0.73511981 0.82907242 0.35622279 1 15 Zn
0.92781209 0.82847778 0.34912691 2 16 O
0.23534493 0.82827130 0.35281051 1 17 Zn
0.43069868 0.82870252 0.35167060 2 18 O
0.73418458 0.50432665 0.35258892 1 19 Zn
0.92688378 0.49071919 0.35014137 2 20 O
0.23602805 0.50386405 0.35241047 1 21 Zn
0.43216927 0.49929516 0.34914196 2 22 O
0.73575886 0.16030554 0.35192837 1 23 Zn
0.93015733 0.16805417 0.34957140 2 24 O
0.49324134 0.16250664 0.28359731 1 25 Zn
0.99265271 0.82826473 0.28323291 1 26 Zn
0.49436683 0.82815078 0.28626662 1 27 Zn
0.99275528 0.49584555 0.28355155 1 28 Zn
0.49330422 0.49372470 0.28358377 1 29 Zn
0.99364351 0.16116301 0.28314889 1 30 Zn
0.18543825 0.16006665 0.28675112 2 31 O
0.68686442 0.82874391 0.28910345 2 32 O
0.18480936 0.82833069 0.28668104 2 33 O
0.68536531 0.49415347 0.28766729 2 34 O
0.18456702 0.49676903 0.28672729 2 35 O
0.68559921 0.16342812 0.28746989 2 36 O
0.24372745 0.99427625 0.25176266 1 37 Zn
0.43730974 0.99362715 0.25250683 2 38 O
0.73629055 0.66280892 0.25207308 1 39 Zn
0.93119174 0.66133339 0.25201682 2 40 O
0.24353579 0.66220388 0.25175147 1 41 Zn
0.43697261 0.66314325 0.25251658 2 42 O
0.74311659 0.32878515 0.25182258 1 43 Zn
0.93494598 0.32888804 0.25187235 2 44 O
0.23613197 0.32815848 0.25205959 1 45 Zn
0.43114712 0.32839910 0.25200543 2 46 O
0.73623012 0.99423731 0.25208789 1 47 Zn
0.93152313 0.99514311 0.25187533 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
0.72636273 0.28791855 0.44488189 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 0.8155 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7949 -92230.6771 -92230.6855 0.0434 -3.5064
Dipole moment in unit cell = 0.0000 0.0000 1.8836 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000908 Ry/Bohr/e
siesta: 2 -92230.8472 -92230.7551 -92230.7636 0.0599 -3.5009
Dipole moment in unit cell = 0.0000 0.0000 1.1553 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000557 Ry/Bohr/e
siesta: 3 -92230.7840 -92230.7124 -92230.7207 0.0191 -3.4997
Dipole moment in unit cell = 0.0000 0.0000 1.1199 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000540 Ry/Bohr/e
siesta: 4 -92230.7835 -92230.7188 -92230.7272 0.0173 -3.4970
Dipole moment in unit cell = 0.0000 0.0000 0.9546 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e
siesta: 5 -92230.7844 -92230.7406 -92230.7490 0.0110 -3.4884
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: 6 -92230.7835 -92230.7504 -92230.7588 0.0096 -3.4934
Dipole moment in unit cell = 0.0000 0.0000 0.9865 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e
siesta: 7 -92230.7828 -92230.7681 -92230.7765 0.0061 -3.4985
Dipole moment in unit cell = 0.0000 0.0000 0.9869 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e
siesta: 8 -92230.7822 -92230.7759 -92230.7843 0.0019 -3.4975
Dipole moment in unit cell = 0.0000 0.0000 0.9638 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 9 -92230.7824 -92230.7786 -92230.7870 0.0010 -3.4964
Dipole moment in unit cell = 0.0000 0.0000 0.9661 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: 10 -92230.7822 -92230.7805 -92230.7889 0.0006 -3.4971
Dipole moment in unit cell = 0.0000 0.0000 0.9658 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 11 -92230.7822 -92230.7806 -92230.7890 0.0006 -3.4971
Dipole moment in unit cell = 0.0000 0.0000 0.9665 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: 12 -92230.7822 -92230.7814 -92230.7898 0.0002 -3.4968
Dipole moment in unit cell = 0.0000 0.0000 0.9647 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7814
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.241075 -4.887052 -1.171821
----------------------------------------
Max 1.388432
Res 0.351636 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.680431 constrained
Stress-tensor-Voigt (kbar): -23.31 -32.59 -15.37 -0.17 -0.38 0.76
(Free)E + p*V (eV/cell) -92185.7135
Target enthalpy (eV/cell) -92230.7899
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 0.211 1.978 1.982 1.972 1.979 1.971 0.007
0.003 0.002 0.002 0.008 0.235 0.180 0.226
2 11.214 0.461 0.214 1.979 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.234 0.178 0.222
3 11.280 0.492 0.223 1.977 1.983 1.972 1.974 1.970 0.008
0.003 0.002 0.004 0.009 0.238 0.190 0.236
4 11.207 0.486 0.194 1.981 1.973 1.976 1.984 1.973 0.007
0.006 0.003 0.003 0.009 0.236 0.162 0.215
5 11.233 0.474 0.212 1.979 1.982 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.220 0.470 0.211 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.176 0.222
13 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 0.245 0.244 0.224
15 11.227 0.395 0.215 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.223
17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.208 0.396 0.218 1.983 1.974 1.974 1.980 1.975 0.003
0.007 0.008 0.006 0.005 0.220 0.238 0.220
21 11.218 0.347 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.225
23 11.212 0.386 0.230 1.983 1.975 1.971 1.979 1.975 0.004
0.007 0.008 0.006 0.006 0.220 0.239 0.224
25 11.190 0.366 0.227 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.225
26 11.199 0.370 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 0.228
27 11.206 0.378 0.222 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.204 0.371 0.227 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.227 0.229
29 11.193 0.369 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.226
30 11.202 0.369 0.227 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
37 11.202 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
39 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
41 11.202 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
43 11.194 0.384 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.225
45 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 0.228 0.230 0.225
47 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 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.172 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.169 0.323 0.246 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 11.174 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.225
54 11.171 0.330 0.242 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
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 11.154 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 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.228 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 0.228 0.229
71 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
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 1.980 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 6.781 1.893 -0.050 1.699 1.849 1.661 -0.085 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.761 1.847 -0.032 1.756 1.766 1.677 -0.097 -0.100 -0.083
0.007 0.003 0.006 0.006 0.005
10 6.772 1.898 -0.054 1.707 1.864 1.622 -0.085 -0.136 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.767 1.896 -0.050 1.696 1.828 1.660 -0.085 -0.130 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.777 1.889 -0.048 1.706 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.820 1.874 -0.052 1.733 1.728 1.815 -0.097 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.811 1.871 -0.049 1.722 1.756 1.785 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.732 1.741 1.790 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.794 1.870 -0.047 1.730 1.758 1.752 -0.094 -0.105 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.733 1.730 1.816 -0.096 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.793 1.869 -0.046 1.728 1.754 1.756 -0.094 -0.104 -0.104
0.008 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.767 1.743 1.761 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.799 1.864 -0.044 1.761 1.729 1.765 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.768 1.742 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.810 1.863 -0.045 1.773 1.726 1.772 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.045 1.767 1.742 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.812 1.862 -0.045 1.774 1.727 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.820 1.858 -0.043 1.756 1.758 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.821 1.860 -0.044 1.759 1.755 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.820 1.859 -0.044 1.754 1.758 1.773 -0.100 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.819 1.858 -0.043 1.755 1.757 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.769 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.834 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
60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 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
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 1.875 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 2.587 1.719 0.007 0.134 0.359 0.151 0.012 0.019 0.015
0.013 0.044 0.051 0.042 0.021
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 935 MB
siesta: ==============================
Begin CG move = 81
==============================
outcoor: Atomic coordinates (fractional):
1.00471740 0.66112778 0.37362859 1 1 Zn
0.50488639 0.66209252 0.37715306 1 2 Zn
1.02287880 0.32950248 0.37303105 1 3 Zn
0.46580337 0.32873100 0.37946046 1 4 Zn
1.00482679 0.99561761 0.37349041 1 5 Zn
0.50511041 0.99506228 0.37699011 1 6 Zn
0.68436472 0.66122821 0.38991882 2 7 O
0.18345393 0.66379913 0.38707944 2 8 O
0.66037991 0.32915202 0.39036733 2 9 O
0.20356812 0.32838696 0.38506967 2 10 O
0.68577775 1.00314665 0.38976090 2 11 O
0.18321190 0.99314196 0.38707820 2 12 O
0.23571562 0.15282303 0.35245796 1 13 Zn
0.43130550 0.15832232 0.34899085 2 14 O
0.73512990 0.82912487 0.35631135 1 15 Zn
0.92771887 0.82848273 0.34915736 2 16 O
0.23517617 0.82831897 0.35282447 1 17 Zn
0.43078901 0.82882260 0.35168218 2 18 O
0.73394897 0.50415737 0.35267082 1 19 Zn
0.92636421 0.49078739 0.35006007 2 20 O
0.23599281 0.50386157 0.35243437 1 21 Zn
0.43196148 0.49945733 0.34915532 2 22 O
0.73565132 0.16033993 0.35189036 1 23 Zn
0.92981155 0.16812447 0.34942675 2 24 O
0.49316987 0.16275073 0.28356482 1 25 Zn
0.99249265 0.82826814 0.28324275 1 26 Zn
0.49438766 0.82819113 0.28629078 1 27 Zn
0.99260107 0.49589140 0.28359675 1 28 Zn
0.49319249 0.49368017 0.28354770 1 29 Zn
0.99355242 0.16111997 0.28311508 1 30 Zn
0.18539985 0.15989376 0.28679937 2 31 O
0.68692165 0.82879482 0.28912764 2 32 O
0.18478440 0.82835326 0.28668193 2 33 O
0.68523483 0.49409992 0.28766288 2 34 O
0.18441105 0.49687866 0.28677177 2 35 O
0.68548742 0.16349350 0.28746632 2 36 O
0.24390909 0.99418812 0.25175672 1 37 Zn
0.43729721 0.99361144 0.25249937 2 38 O
0.73633359 0.66269018 0.25206446 1 39 Zn
0.93122621 0.66138377 0.25202681 2 40 O
0.24368707 0.66224486 0.25174603 1 41 Zn
0.43693467 0.66311743 0.25253640 2 42 O
0.74309226 0.32873576 0.25182739 1 43 Zn
0.93498168 0.32890689 0.25186280 2 44 O
0.23475731 0.32826298 0.25205631 1 45 Zn
0.43051311 0.32832212 0.25198129 2 46 O
0.73633795 0.99433758 0.25206814 1 47 Zn
0.93154734 0.99516888 0.25187394 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
0.73597812 0.28181742 0.44425581 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 0.7985 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7902 -92230.6523 -92230.6608 0.0375 -3.5083
Dipole moment in unit cell = 0.0000 0.0000 1.9214 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000926 Ry/Bohr/e
siesta: 2 -92230.8401 -92230.7532 -92230.7616 0.0547 -3.4975
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: 3 -92230.7804 -92230.6951 -92230.7034 0.0173 -3.5001
Dipole moment in unit cell = 0.0000 0.0000 1.1087 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e
siesta: 4 -92230.7797 -92230.7022 -92230.7106 0.0153 -3.4971
Dipole moment in unit cell = 0.0000 0.0000 0.9603 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e
siesta: 5 -92230.7809 -92230.7307 -92230.7391 0.0094 -3.4875
Dipole moment in unit cell = 0.0000 0.0000 1.0411 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000502 Ry/Bohr/e
siesta: 6 -92230.7799 -92230.7439 -92230.7523 0.0094 -3.4926
Dipole moment in unit cell = 0.0000 0.0000 0.9905 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e
siesta: 7 -92230.7794 -92230.7633 -92230.7717 0.0057 -3.4980
Dipole moment in unit cell = 0.0000 0.0000 0.9872 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e
siesta: 8 -92230.7788 -92230.7725 -92230.7810 0.0017 -3.4972
Dipole moment in unit cell = 0.0000 0.0000 0.9671 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: 9 -92230.7787 -92230.7750 -92230.7835 0.0013 -3.4964
Dipole moment in unit cell = 0.0000 0.0000 0.9673 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: 10 -92230.7787 -92230.7771 -92230.7855 0.0007 -3.4971
Dipole moment in unit cell = 0.0000 0.0000 0.9682 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e
siesta: 11 -92230.7787 -92230.7772 -92230.7857 0.0007 -3.4971
Dipole moment in unit cell = 0.0000 0.0000 0.9681 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e
siesta: 12 -92230.7786 -92230.7779 -92230.7863 0.0002 -3.4968
Dipole moment in unit cell = 0.0000 0.0000 0.9670 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7779
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.421257 -4.917105 -1.196476
----------------------------------------
Max 1.388241
Res 0.354764 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.850214 constrained
Stress-tensor-Voigt (kbar): -23.21 -32.44 -15.18 -0.20 -0.40 0.82
(Free)E + p*V (eV/cell) -92185.9887
Target enthalpy (eV/cell) -92230.7864
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 1.978 1.982 1.972 1.979 1.971 0.007
0.003 0.002 0.002 0.008 0.235 0.180 0.226
2 11.212 0.460 0.215 1.979 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.234 0.178 0.222
3 11.284 0.492 0.224 1.977 1.983 1.972 1.973 1.969 0.008
0.003 0.003 0.005 0.009 0.238 0.192 0.237
4 11.201 0.481 0.193 1.981 1.973 1.976 1.985 1.973 0.007
0.006 0.003 0.002 0.009 0.235 0.161 0.215
5 11.234 0.474 0.212 1.979 1.982 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.219 0.469 0.211 1.978 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.176 0.221
13 11.214 0.345 0.246 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.224
15 11.228 0.396 0.215 1.983 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 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.210 0.399 0.216 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.008 0.006 0.005 0.220 0.238 0.220
21 11.217 0.346 0.246 1.983 1.973 1.977 1.983 1.972 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.225
23 11.214 0.385 0.232 1.983 1.975 1.970 1.978 1.975 0.004
0.007 0.007 0.006 0.006 0.221 0.239 0.225
25 11.191 0.367 0.226 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.225
26 11.198 0.370 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 0.228
27 11.206 0.378 0.222 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.204 0.370 0.227 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.227 0.229
29 11.194 0.370 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.226
30 11.202 0.368 0.228 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
37 11.202 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
39 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 0.226 0.231 0.225
41 11.201 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
43 11.194 0.384 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.226
45 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 0.228 0.230 0.225
47 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 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.172 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.170 0.323 0.246 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.235 0.228 0.225
53 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 0.235 0.229 0.225
54 11.171 0.330 0.242 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
61 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
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 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.228 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 0.308 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
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 1.980 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 6.781 1.893 -0.050 1.698 1.849 1.662 -0.085 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.776 1.889 -0.048 1.705 1.843 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.750 1.845 -0.030 1.755 1.754 1.675 -0.096 -0.096 -0.082
0.007 0.003 0.006 0.006 0.005
10 6.771 1.899 -0.054 1.706 1.863 1.622 -0.085 -0.135 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.764 1.897 -0.050 1.695 1.823 1.660 -0.085 -0.128 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.777 1.889 -0.048 1.706 1.843 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.820 1.874 -0.052 1.733 1.729 1.814 -0.097 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.811 1.871 -0.049 1.722 1.757 1.784 -0.095 -0.104 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.732 1.741 1.791 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.794 1.870 -0.047 1.730 1.758 1.751 -0.095 -0.105 -0.103
0.008 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.733 1.731 1.815 -0.096 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.791 1.869 -0.046 1.729 1.753 1.754 -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 1.743 1.761 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.799 1.864 -0.044 1.761 1.729 1.764 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.804 1.861 -0.043 1.768 1.742 1.755 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.810 1.863 -0.045 1.773 1.726 1.772 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.045 1.767 1.742 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.812 1.862 -0.045 1.774 1.726 1.773 -0.107 -0.100 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.759 1.756 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.820 1.858 -0.043 1.756 1.758 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.821 1.860 -0.044 1.759 1.756 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.860 -0.045 1.762 1.764 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.818 1.859 -0.043 1.753 1.757 1.773 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.820 1.858 -0.043 1.755 1.758 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.831 1.858 -0.045 1.769 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.771 1.754 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 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
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 1.875 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 2.602 1.724 0.007 0.139 0.347 0.164 0.012 0.018 0.016
0.015 0.043 0.051 0.042 0.023
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 936 MB
siesta: ==============================
Begin CG move = 82
==============================
outcoor: Atomic coordinates (fractional):
1.00471797 0.66122779 0.37364752 1 1 Zn
0.50480458 0.66204697 0.37713562 1 2 Zn
1.02300571 0.32942631 0.37305082 1 3 Zn
0.46559007 0.32868434 0.37953266 1 4 Zn
1.00475104 0.99547396 0.37351198 1 5 Zn
0.50508524 0.99512450 0.37700354 1 6 Zn
0.68453431 0.66105727 0.38992577 2 7 O
0.18351404 0.66382332 0.38710525 2 8 O
0.66077027 0.32945924 0.38990923 2 9 O
0.20367215 0.32835629 0.38503358 2 10 O
0.68585991 1.00294224 0.38962636 2 11 O
0.18327331 0.99307942 0.38710332 2 12 O
0.23584377 0.15285428 0.35242882 1 13 Zn
0.43142753 0.15838999 0.34899167 2 14 O
0.73512296 0.82908875 0.35625037 1 15 Zn
0.92778306 0.82847932 0.34913639 2 16 O
0.23529236 0.82828615 0.35281486 1 17 Zn
0.43072682 0.82873992 0.35167421 2 18 O
0.73411119 0.50427393 0.35261443 1 19 Zn
0.92672195 0.49074043 0.35011605 2 20 O
0.23601707 0.50386328 0.35241791 1 21 Zn
0.43210455 0.49934567 0.34914612 2 22 O
0.73572536 0.16031625 0.35191653 1 23 Zn
0.93004963 0.16807607 0.34952635 2 24 O
0.49321908 0.16258267 0.28358719 1 25 Zn
0.99260286 0.82826579 0.28323597 1 26 Zn
0.49437331 0.82816335 0.28627414 1 27 Zn
0.99270725 0.49585983 0.28356563 1 28 Zn
0.49326942 0.49371083 0.28357253 1 29 Zn
0.99361514 0.16114961 0.28313836 1 30 Zn
0.18542629 0.16001280 0.28676615 2 31 O
0.68688225 0.82875977 0.28911099 2 32 O
0.18480158 0.82833772 0.28668132 2 33 O
0.68532467 0.49413679 0.28766592 2 34 O
0.18451844 0.49680317 0.28674115 2 35 O
0.68556439 0.16344849 0.28746878 2 36 O
0.24378402 0.99424880 0.25176081 1 37 Zn
0.43730584 0.99362226 0.25250450 2 38 O
0.73630396 0.66277194 0.25207039 1 39 Zn
0.93120248 0.66134908 0.25201994 2 40 O
0.24358291 0.66221665 0.25174977 1 41 Zn
0.43696079 0.66313521 0.25252276 2 42 O
0.74310901 0.32876977 0.25182408 1 43 Zn
0.93495710 0.32889391 0.25186938 2 44 O
0.23570381 0.32819103 0.25205857 1 45 Zn
0.43094965 0.32837512 0.25199791 2 46 O
0.73626371 0.99426854 0.25208174 1 47 Zn
0.93153067 0.99515113 0.25187490 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
0.72935757 0.28601828 0.44468689 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 1.2755 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000615 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7898 -92230.8444 -92230.8529 0.0265 -3.4919
Dipole moment in unit cell = -0.0000 -0.0000 -1.4885 D
Electric field for dipole correction = 0.000000 0.000000 0.000717 Ry/Bohr/e
siesta: 2 -92231.0217 -92230.7501 -92230.7584 0.0614 -3.5998
Dipole moment in unit cell = 0.0000 0.0000 0.9580 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000462 Ry/Bohr/e
siesta: 3 -92230.7856 -92230.8377 -92230.8464 0.0198 -3.4881
Dipole moment in unit cell = 0.0000 0.0000 0.9451 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000456 Ry/Bohr/e
siesta: 4 -92230.7854 -92230.8366 -92230.8451 0.0192 -3.4885
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: 5 -92230.7843 -92230.8059 -92230.8143 0.0068 -3.5061
Dipole moment in unit cell = 0.0000 0.0000 0.8895 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e
siesta: 6 -92230.7843 -92230.8043 -92230.8127 0.0064 -3.5026
Dipole moment in unit cell = 0.0000 0.0000 0.9370 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e
siesta: 7 -92230.7836 -92230.7884 -92230.7969 0.0051 -3.4963
Dipole moment in unit cell = 0.0000 0.0000 0.9558 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e
siesta: 8 -92230.7835 -92230.7880 -92230.7965 0.0046 -3.4965
Dipole moment in unit cell = 0.0000 0.0000 0.9654 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 9 -92230.7832 -92230.7827 -92230.7911 0.0007 -3.4972
Dipole moment in unit cell = 0.0000 0.0000 0.9701 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: 10 -92230.7832 -92230.7828 -92230.7912 0.0006 -3.4973
Dipole moment in unit cell = 0.0000 0.0000 0.9665 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: 11 -92230.7832 -92230.7826 -92230.7911 0.0002 -3.4969
Dipole moment in unit cell = 0.0000 0.0000 0.9614 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7827
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.286293 -4.893220 -1.174926
----------------------------------------
Max 1.388501
Res 0.352339 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.727772 constrained
Stress-tensor-Voigt (kbar): -23.28 -32.55 -15.33 -0.17 -0.39 0.78
(Free)E + p*V (eV/cell) -92185.7806
Target enthalpy (eV/cell) -92230.7911
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 0.211 1.978 1.982 1.972 1.979 1.971 0.007
0.003 0.002 0.002 0.008 0.235 0.180 0.226
2 11.213 0.461 0.214 1.979 1.980 1.973 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.234 0.178 0.222
3 11.281 0.492 0.223 1.977 1.983 1.972 1.974 1.969 0.008
0.003 0.002 0.004 0.009 0.238 0.190 0.236
4 11.205 0.484 0.194 1.981 1.973 1.976 1.984 1.973 0.007
0.006 0.003 0.003 0.009 0.236 0.162 0.215
5 11.233 0.474 0.212 1.979 1.982 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.220 0.470 0.211 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.176 0.222
13 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 0.245 0.244 0.224
15 11.227 0.395 0.215 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.223
17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.002
0.006 0.007 0.004 0.005 0.242 0.243 0.221
19 11.209 0.397 0.217 1.983 1.974 1.974 1.980 1.975 0.004
0.007 0.008 0.006 0.005 0.220 0.238 0.220
21 11.218 0.346 0.246 1.983 1.973 1.977 1.983 1.972 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.225
23 11.213 0.386 0.231 1.983 1.975 1.970 1.979 1.975 0.004
0.007 0.008 0.006 0.006 0.221 0.239 0.224
25 11.190 0.366 0.227 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.225
26 11.198 0.370 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 0.228
27 11.206 0.378 0.222 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.204 0.370 0.227 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.227 0.229
29 11.193 0.369 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.226
30 11.202 0.369 0.227 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
37 11.202 0.392 0.209 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
39 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
41 11.202 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
43 11.194 0.384 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.225
45 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 0.228 0.230 0.225
47 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 0.226 0.231 0.225
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.172 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.169 0.323 0.246 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 11.174 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.225
54 11.171 0.330 0.242 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
61 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
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 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.228 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 0.308 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
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 1.980 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 6.781 1.893 -0.050 1.699 1.849 1.661 -0.085 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.758 1.846 -0.031 1.756 1.763 1.676 -0.097 -0.099 -0.083
0.007 0.003 0.006 0.006 0.005
10 6.771 1.898 -0.054 1.706 1.863 1.622 -0.085 -0.135 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.766 1.896 -0.050 1.696 1.826 1.660 -0.085 -0.129 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.777 1.889 -0.048 1.706 1.842 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.820 1.874 -0.052 1.733 1.728 1.815 -0.097 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
16 6.811 1.871 -0.049 1.722 1.756 1.785 -0.095 -0.104 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.732 1.741 1.790 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.794 1.870 -0.047 1.730 1.758 1.752 -0.094 -0.105 -0.103
0.008 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.733 1.730 1.816 -0.096 -0.102 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.792 1.869 -0.046 1.728 1.754 1.755 -0.094 -0.104 -0.104
0.008 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.767 1.743 1.761 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.799 1.864 -0.044 1.761 1.729 1.764 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.805 1.861 -0.043 1.768 1.742 1.755 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.810 1.863 -0.045 1.773 1.726 1.772 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.045 1.767 1.742 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.812 1.862 -0.045 1.774 1.727 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.820 1.858 -0.043 1.756 1.758 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.821 1.860 -0.044 1.759 1.755 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.859 -0.045 1.762 1.764 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.820 1.859 -0.043 1.753 1.758 1.773 -0.100 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.820 1.858 -0.043 1.755 1.758 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.769 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 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
70 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
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 1.875 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 2.591 1.720 0.007 0.136 0.355 0.155 0.012 0.018 0.015
0.014 0.044 0.051 0.042 0.022
mulliken: Qtot = 867.000
cgvc: Finished line minimization 32. Mean atomic displacement = 0.0307
* Maximum dynamic memory allocated = 938 MB
siesta: ==============================
Begin CG move = 83
==============================
outcoor: Atomic coordinates (fractional):
1.00471926 0.66113349 0.37364459 1 1 Zn
0.50528051 0.66237876 0.37715537 1 2 Zn
1.02274291 0.32934724 0.37348826 1 3 Zn
0.46611475 0.32843847 0.37967298 1 4 Zn
1.00458460 0.99587374 0.37355962 1 5 Zn
0.50563917 0.99470083 0.37692857 1 6 Zn
0.68514055 0.66148125 0.38980948 2 7 O
0.18346956 0.66369408 0.38704249 2 8 O
0.66253045 0.32789357 0.39187667 2 9 O
0.20457689 0.32854894 0.38505854 2 10 O
0.68632764 1.00342932 0.38990352 2 11 O
0.18343168 0.99301996 0.38704649 2 12 O
0.23592217 0.15253949 0.35240435 1 13 Zn
0.43145771 0.15739567 0.34906494 2 14 O
0.73544187 0.82956558 0.35639920 1 15 Zn
0.92774964 0.82852588 0.34916028 2 16 O
0.23519742 0.82844105 0.35305522 1 17 Zn
0.43105843 0.82901894 0.35159283 2 18 O
0.73451498 0.50321448 0.35284110 1 19 Zn
0.92770404 0.49039128 0.35021004 2 20 O
0.23625259 0.50399072 0.35237880 1 21 Zn
0.43165999 0.49997021 0.34909020 2 22 O
0.73516870 0.16114002 0.35196912 1 23 Zn
0.92990570 0.16796653 0.34964718 2 24 O
0.49330914 0.16297964 0.28344901 1 25 Zn
0.99243531 0.82827327 0.28337182 1 26 Zn
0.49387330 0.82827596 0.28642447 1 27 Zn
0.99250615 0.49585456 0.28372754 1 28 Zn
0.49328962 0.49397508 0.28345755 1 29 Zn
0.99349633 0.16079901 0.28334134 1 30 Zn
0.18515047 0.15988594 0.28671756 2 31 O
0.68636987 0.82887031 0.28928972 2 32 O
0.18545416 0.82841611 0.28666790 2 33 O
0.68552424 0.49382727 0.28767394 2 34 O
0.18442786 0.49674925 0.28678316 2 35 O
0.68558335 0.16378030 0.28736546 2 36 O
0.24422644 0.99421201 0.25178567 1 37 Zn
0.43674238 0.99341063 0.25242592 2 38 O
0.73620315 0.66238865 0.25217405 1 39 Zn
0.93067942 0.66159461 0.25184881 2 40 O
0.24416632 0.66221404 0.25180039 1 41 Zn
0.43647836 0.66313266 0.25247809 2 42 O
0.74320808 0.32861848 0.25183146 1 43 Zn
0.93514420 0.32865468 0.25186032 2 44 O
0.23480969 0.32853539 0.25203765 1 45 Zn
0.43016371 0.32821764 0.25184370 2 46 O
0.73642257 0.99429443 0.25214146 1 47 Zn
0.93081861 0.99535389 0.25182783 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
0.73892581 0.27933840 0.44228884 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 0.1978 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000095 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8593 -92230.7591 -92230.7675 0.0716 -3.5413
Dipole moment in unit cell = 0.0000 0.0000 5.6550 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002726 Ry/Bohr/e
siesta: 2 -92231.5274 -92230.6462 -92230.6547 0.1587 -3.7306
Dipole moment in unit cell = 0.0000 0.0000 1.0896 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000525 Ry/Bohr/e
siesta: 3 -92230.8333 -92230.7689 -92230.7864 0.0495 -3.5411
Dipole moment in unit cell = 0.0000 0.0000 1.0356 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000499 Ry/Bohr/e
siesta: 4 -92230.8328 -92230.7690 -92230.7774 0.0503 -3.5398
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: 5 -92230.8260 -92230.7880 -92230.7964 0.0190 -3.4988
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: 6 -92230.8280 -92230.7903 -92230.7987 0.0162 -3.4936
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: 7 -92230.8233 -92230.8046 -92230.8130 0.0086 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 0.8593 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e
siesta: 8 -92230.8233 -92230.8060 -92230.8145 0.0085 -3.5163
Dipole moment in unit cell = 0.0000 0.0000 0.8246 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e
siesta: 9 -92230.8220 -92230.8141 -92230.8225 0.0023 -3.5193
Dipole moment in unit cell = 0.0000 0.0000 0.7924 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000382 Ry/Bohr/e
siesta: 10 -92230.8221 -92230.8154 -92230.8238 0.0020 -3.5185
Dipole moment in unit cell = 0.0000 0.0000 0.8006 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 11 -92230.8218 -92230.8180 -92230.8264 0.0008 -3.5190
Dipole moment in unit cell = 0.0000 0.0000 0.8014 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 12 -92230.8219 -92230.8181 -92230.8265 0.0007 -3.5189
Dipole moment in unit cell = 0.0000 0.0000 0.8017 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 13 -92230.8218 -92230.8198 -92230.8282 0.0003 -3.5181
Dipole moment in unit cell = 0.0000 0.0000 0.8049 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8201
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.103729 -4.899733 -1.700083
----------------------------------------
Max 1.389054
Res 0.349475 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.521699 constrained
Stress-tensor-Voigt (kbar): -23.15 -32.23 -15.81 -0.04 -0.16 0.71
(Free)E + p*V (eV/cell) -92185.8013
Target enthalpy (eV/cell) -92230.8285
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 0.471 0.212 1.978 1.982 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.179 0.226
2 11.213 0.462 0.214 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.234 0.177 0.222
3 11.282 0.491 0.223 1.977 1.983 1.972 1.973 1.969 0.008
0.004 0.003 0.005 0.009 0.237 0.192 0.237
4 11.208 0.496 0.187 1.981 1.974 1.977 1.985 1.974 0.007
0.006 0.003 0.003 0.009 0.235 0.160 0.213
5 11.231 0.471 0.213 1.979 1.982 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.217 0.467 0.212 1.978 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.176 0.221
13 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 0.245 0.244 0.224
15 11.226 0.393 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.224
17 11.216 0.369 0.228 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.220
19 11.214 0.407 0.214 1.983 1.974 1.974 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.238 0.220
21 11.215 0.344 0.247 1.983 1.973 1.977 1.983 1.972 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.218 0.386 0.235 1.983 1.975 1.970 1.978 1.975 0.004
0.007 0.007 0.006 0.006 0.221 0.240 0.225
25 11.193 0.371 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.224 0.225
26 11.202 0.376 0.221 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.007 0.237 0.226 0.229
27 11.205 0.376 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.373 0.225 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.229
29 11.196 0.375 0.223 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.226
30 11.202 0.369 0.227 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
37 11.200 0.388 0.211 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
39 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 0.226 0.231 0.226
41 11.200 0.389 0.211 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
43 11.194 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.230 0.226
45 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 0.228 0.230 0.224
47 11.201 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.225
49 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.172 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.169 0.323 0.246 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 11.174 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 0.225
54 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
61 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
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 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.228 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 0.228 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 0.228 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 0.339 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 0.338 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 1.980 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 6.779 1.892 -0.049 1.695 1.851 1.661 -0.084 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.705 1.843 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.780 1.852 -0.036 1.759 1.783 1.690 -0.098 -0.109 -0.087
0.007 0.004 0.006 0.006 0.005
10 6.769 1.899 -0.053 1.705 1.863 1.621 -0.085 -0.135 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.761 1.897 -0.050 1.694 1.818 1.660 -0.084 -0.126 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.705 1.843 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.874 -0.052 1.731 1.729 1.813 -0.096 -0.101 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.811 1.871 -0.050 1.723 1.756 1.785 -0.095 -0.104 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.814 1.872 -0.050 1.733 1.740 1.792 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.795 1.870 -0.047 1.731 1.758 1.753 -0.095 -0.105 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.819 1.875 -0.052 1.731 1.730 1.813 -0.096 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.790 1.869 -0.046 1.729 1.753 1.754 -0.094 -0.104 -0.104
0.008 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.767 1.743 1.760 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.798 1.864 -0.043 1.760 1.729 1.764 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.767 1.741 1.754 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.808 1.863 -0.045 1.773 1.723 1.772 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.045 1.767 1.743 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.812 1.863 -0.045 1.774 1.725 1.774 -0.107 -0.100 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.819 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.760 1.757 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.860 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.818 1.859 -0.043 1.753 1.757 1.772 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.819 1.858 -0.043 1.756 1.758 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.831 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.831 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.831 1.858 -0.045 1.769 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.771 1.754 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 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 1.768 1.781 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 1.766 1.780 1.773 -0.105 -0.111 -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 1.779 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 1.780 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 -0.083 -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 2.580 1.673 0.009 0.146 0.345 0.177 0.015 0.012 0.019
0.018 0.044 0.052 0.043 0.026
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 939 MB
siesta: ==============================
Begin CG move = 84
==============================
outcoor: Atomic coordinates (fractional):
1.00471905 0.66114889 0.37364507 1 1 Zn
0.50520277 0.66232456 0.37715215 1 2 Zn
1.02278584 0.32936016 0.37341680 1 3 Zn
0.46602904 0.32847863 0.37965006 1 4 Zn
1.00461179 0.99580843 0.37355184 1 5 Zn
0.50554868 0.99477004 0.37694082 1 6 Zn
0.68504152 0.66141199 0.38982847 2 7 O
0.18347683 0.66371520 0.38705274 2 8 O
0.66224291 0.32814934 0.39155527 2 9 O
0.20442910 0.32851747 0.38505446 2 10 O
0.68625123 1.00334975 0.38985825 2 11 O
0.18340581 0.99302967 0.38705577 2 12 O
0.23590936 0.15259091 0.35240835 1 13 Zn
0.43145278 0.15755810 0.34905297 2 14 O
0.73538977 0.82948769 0.35637489 1 15 Zn
0.92775510 0.82851827 0.34915638 2 16 O
0.23521293 0.82841574 0.35301595 1 17 Zn
0.43100426 0.82897336 0.35160612 2 18 O
0.73444902 0.50338755 0.35280407 1 19 Zn
0.92754361 0.49044832 0.35019468 2 20 O
0.23621411 0.50396990 0.35238519 1 21 Zn
0.43173261 0.49986818 0.34909934 2 22 O
0.73525964 0.16100545 0.35196053 1 23 Zn
0.92992922 0.16798442 0.34962744 2 24 O
0.49329443 0.16291479 0.28347158 1 25 Zn
0.99246268 0.82827204 0.28334963 1 26 Zn
0.49395498 0.82825757 0.28639991 1 27 Zn
0.99253900 0.49585542 0.28370109 1 28 Zn
0.49328632 0.49393191 0.28347634 1 29 Zn
0.99351574 0.16085628 0.28330818 1 30 Zn
0.18519553 0.15990666 0.28672549 2 31 O
0.68645357 0.82885225 0.28926052 2 32 O
0.18534756 0.82840330 0.28667009 2 33 O
0.68549164 0.49387783 0.28767263 2 34 O
0.18444266 0.49675806 0.28677629 2 35 O
0.68558025 0.16372610 0.28738234 2 36 O
0.24415417 0.99421802 0.25178161 1 37 Zn
0.43683442 0.99344520 0.25243876 2 38 O
0.73621961 0.66245127 0.25215712 1 39 Zn
0.93076486 0.66155450 0.25187676 2 40 O
0.24407102 0.66221447 0.25179212 1 41 Zn
0.43655717 0.66313308 0.25248538 2 42 O
0.74319189 0.32864319 0.25183025 1 43 Zn
0.93511364 0.32869376 0.25186180 2 44 O
0.23495575 0.32847914 0.25204107 1 45 Zn
0.43029210 0.32824337 0.25186889 2 46 O
0.73639662 0.99429020 0.25213170 1 47 Zn
0.93093493 0.99532077 0.25183552 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
0.73736277 0.28042961 0.44268058 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 0.9886 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8247 -92230.8250 -92230.8334 0.0246 -3.5125
Dipole moment in unit cell = -0.0000 -0.0000 -0.5375 D
Electric field for dipole correction = 0.000000 0.000000 0.000259 Ry/Bohr/e
siesta: 2 -92230.8947 -92230.8156 -92230.8240 0.0374 -3.5390
Dipole moment in unit cell = 0.0000 0.0000 0.8401 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e
siesta: 3 -92230.8239 -92230.8251 -92230.8338 0.0221 -3.5110
Dipole moment in unit cell = 0.0000 0.0000 0.8193 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e
siesta: 4 -92230.8239 -92230.8252 -92230.8336 0.0213 -3.5111
Dipole moment in unit cell = 0.0000 0.0000 0.8173 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e
siesta: 5 -92230.8237 -92230.8239 -92230.8323 0.0089 -3.5214
Dipole moment in unit cell = 0.0000 0.0000 0.7672 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e
siesta: 6 -92230.8237 -92230.8238 -92230.8323 0.0074 -3.5184
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: 7 -92230.8235 -92230.8234 -92230.8318 0.0024 -3.5155
Dipole moment in unit cell = 0.0000 0.0000 0.8308 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e
siesta: 8 -92230.8234 -92230.8233 -92230.8317 0.0017 -3.5159
Dipole moment in unit cell = 0.0000 0.0000 0.8277 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e
siesta: 9 -92230.8234 -92230.8232 -92230.8317 0.0004 -3.5150
Dipole moment in unit cell = 0.0000 0.0000 0.8273 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8233
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.184364 -4.902319 -1.648342
----------------------------------------
Max 1.388954
Res 0.347803 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.364561 constrained
Stress-tensor-Voigt (kbar): -23.13 -32.29 -15.73 -0.06 -0.20 0.73
(Free)E + p*V (eV/cell) -92185.8283
Target enthalpy (eV/cell) -92230.8317
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 0.472 0.212 1.978 1.982 1.972 1.979 1.971 0.007
0.003 0.002 0.002 0.008 0.234 0.179 0.226
2 11.213 0.461 0.214 1.979 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.234 0.177 0.222
3 11.282 0.491 0.223 1.977 1.983 1.972 1.973 1.969 0.008
0.004 0.003 0.005 0.009 0.237 0.191 0.237
4 11.207 0.494 0.188 1.981 1.973 1.977 1.985 1.974 0.007
0.006 0.003 0.003 0.009 0.235 0.160 0.213
5 11.231 0.471 0.213 1.979 1.982 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.226
6 11.217 0.468 0.212 1.978 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.235 0.176 0.221
13 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 0.245 0.244 0.224
15 11.227 0.393 0.216 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.224
17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.220
19 11.213 0.405 0.214 1.983 1.974 1.974 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.219 0.238 0.220
21 11.216 0.345 0.247 1.983 1.973 1.977 1.983 1.972 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
23 11.217 0.386 0.235 1.983 1.975 1.970 1.978 1.975 0.004
0.007 0.007 0.006 0.006 0.221 0.240 0.225
25 11.193 0.370 0.225 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.225
26 11.202 0.375 0.222 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 11.205 0.376 0.222 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.230
28 11.205 0.373 0.225 1.980 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.229
29 11.196 0.374 0.224 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.226
30 11.202 0.369 0.227 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
37 11.200 0.389 0.211 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
39 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 0.226 0.231 0.226
41 11.201 0.389 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
43 11.194 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.230 0.226
45 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 0.228 0.230 0.224
47 11.202 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.225
49 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.172 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.169 0.323 0.246 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 11.174 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 0.225
54 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
61 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
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 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.228 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 0.308 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
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 0.338 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 1.980 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 6.780 1.892 -0.049 1.695 1.851 1.661 -0.084 -0.139 -0.078
0.007 0.006 0.007 0.007 0.005
8 6.777 1.888 -0.048 1.705 1.843 1.650 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.776 1.851 -0.035 1.758 1.780 1.687 -0.098 -0.107 -0.086
0.007 0.004 0.006 0.006 0.005
10 6.769 1.899 -0.053 1.705 1.863 1.621 -0.085 -0.135 -0.076
0.008 0.006 0.006 0.006 0.005
11 6.762 1.897 -0.050 1.694 1.820 1.660 -0.084 -0.126 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.778 1.888 -0.048 1.705 1.843 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.819 1.874 -0.052 1.731 1.729 1.813 -0.096 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.811 1.871 -0.050 1.722 1.756 1.785 -0.095 -0.104 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.814 1.872 -0.050 1.733 1.740 1.791 -0.095 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.795 1.870 -0.047 1.731 1.758 1.753 -0.095 -0.105 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.820 1.875 -0.052 1.732 1.730 1.813 -0.096 -0.101 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.791 1.869 -0.046 1.729 1.753 1.754 -0.094 -0.104 -0.104
0.008 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.767 1.743 1.760 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.798 1.864 -0.043 1.760 1.729 1.764 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.861 -0.043 1.767 1.741 1.754 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.809 1.863 -0.045 1.773 1.724 1.772 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.045 1.767 1.743 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.812 1.863 -0.045 1.774 1.725 1.774 -0.107 -0.100 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.819 1.858 -0.043 1.756 1.757 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.760 1.757 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.860 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.819 1.859 -0.043 1.753 1.757 1.772 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.819 1.858 -0.043 1.756 1.758 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.831 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.831 1.858 -0.045 1.769 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.754 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 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 1.768 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 1.766 1.780 1.773 -0.105 -0.111 -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 1.779 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 1.780 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 -0.083 -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 2.582 1.681 0.009 0.145 0.347 0.173 0.015 0.013 0.018
0.017 0.044 0.052 0.043 0.025
mulliken: Qtot = 867.000
cgvc: Finished line minimization 33. Mean atomic displacement = 0.0257
* Maximum dynamic memory allocated = 940 MB
siesta: ==============================
Begin CG move = 85
==============================
outcoor: Atomic coordinates (fractional):
1.00477269 0.66160275 0.37374263 1 1 Zn
0.50545332 0.66250312 0.37708257 1 2 Zn
1.02385844 0.32847397 0.37421528 1 3 Zn
0.46614255 0.32834435 0.37991990 1 4 Zn
1.00453351 0.99562555 0.37375850 1 5 Zn
0.50641293 0.99443035 0.37705071 1 6 Zn
0.68665002 0.66092091 0.38950059 2 7 O
0.18352203 0.66361346 0.38705179 2 8 O
0.66262787 0.32839946 0.39159819 2 9 O
0.20569210 0.32842583 0.38490662 2 10 O
0.68749360 1.00418586 0.39006281 2 11 O
0.18333489 0.99292295 0.38711012 2 12 O
0.23621337 0.15285142 0.35229723 1 13 Zn
0.43249453 0.15709015 0.34918455 2 14 O
0.73566493 0.83025616 0.35632021 1 15 Zn
0.92819479 0.82870552 0.34918975 2 16 O
0.23577626 0.82829298 0.35318099 1 17 Zn
0.43117658 0.82880160 0.35153854 2 18 O
0.73532544 0.50269631 0.35300942 1 19 Zn
0.92927814 0.48970531 0.35046262 2 20 O
0.23623797 0.50389055 0.35230440 1 21 Zn
0.43255067 0.49967911 0.34917260 2 22 O
0.73524060 0.16128377 0.35179105 1 23 Zn
0.92983553 0.16807309 0.35006191 2 24 O
0.49311739 0.16259432 0.28326778 1 25 Zn
0.99279576 0.82834915 0.28335944 1 26 Zn
0.49368957 0.82829942 0.28636224 1 27 Zn
0.99234574 0.49603788 0.28368322 1 28 Zn
0.49333809 0.49389130 0.28331938 1 29 Zn
0.99343706 0.16059497 0.28348904 1 30 Zn
0.18480737 0.15999689 0.28660484 2 31 O
0.68542962 0.82893541 0.28951858 2 32 O
0.18596260 0.82840427 0.28675781 2 33 O
0.68593545 0.49307009 0.28802277 2 34 O
0.18432204 0.49679978 0.28675937 2 35 O
0.68567628 0.16424802 0.28747302 2 36 O
0.24379976 0.99443937 0.25176487 1 37 Zn
0.43659516 0.99345281 0.25239975 2 38 O
0.73577835 0.66274735 0.25226581 1 39 Zn
0.92998479 0.66164007 0.25179357 2 40 O
0.24366295 0.66207553 0.25182176 1 41 Zn
0.43649540 0.66334760 0.25239851 2 42 O
0.74377472 0.32866057 0.25165272 1 43 Zn
0.93542968 0.32830097 0.25197483 2 44 O
0.23671825 0.32843924 0.25203075 1 45 Zn
0.42992844 0.32855181 0.25176977 2 46 O
0.73601994 0.99374136 0.25220951 1 47 Zn
0.92999127 0.99531716 0.25185749 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
0.74551331 0.27401178 0.44110930 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 0.3120 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000150 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8713 -92230.6901 -92230.6985 0.0361 -3.5241
Dipole moment in unit cell = 0.0000 0.0000 5.4646 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002634 Ry/Bohr/e
siesta: 2 -92231.4782 -92230.7195 -92230.7280 0.1859 -3.7792
Dipole moment in unit cell = 0.0000 0.0000 0.9507 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e
siesta: 3 -92230.8583 -92230.7106 -92230.7366 0.0267 -3.5307
Dipole moment in unit cell = 0.0000 0.0000 0.9236 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e
siesta: 4 -92230.8579 -92230.7112 -92230.7196 0.0267 -3.5297
Dipole moment in unit cell = 0.0000 0.0000 0.7826 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: 5 -92230.8568 -92230.8028 -92230.8112 0.0103 -3.4983
Dipole moment in unit cell = 0.0000 0.0000 0.8177 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e
siesta: 6 -92230.8570 -92230.8068 -92230.8153 0.0113 -3.4987
Dipole moment in unit cell = 0.0000 0.0000 0.7854 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e
siesta: 7 -92230.8542 -92230.8369 -92230.8453 0.0061 -3.5152
Dipole moment in unit cell = 0.0000 0.0000 0.8505 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 8 -92230.8539 -92230.8381 -92230.8465 0.0059 -3.5179
Dipole moment in unit cell = 0.0000 0.0000 0.8122 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e
siesta: 9 -92230.8532 -92230.8487 -92230.8571 0.0008 -3.5172
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: 10 -92230.8532 -92230.8491 -92230.8575 0.0008 -3.5173
Dipole moment in unit cell = 0.0000 0.0000 0.8130 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: 11 -92230.8532 -92230.8513 -92230.8597 0.0005 -3.5170
Dipole moment in unit cell = 0.0000 0.0000 0.8102 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8517
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.626047 -4.839224 -1.792555
----------------------------------------
Max 1.389044
Res 0.347030 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.188125 constrained
Stress-tensor-Voigt (kbar): -22.91 -32.04 -15.50 -0.05 -0.32 0.88
(Free)E + p*V (eV/cell) -92186.2998
Target enthalpy (eV/cell) -92230.8602
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 0.470 0.212 1.978 1.982 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.179 0.226
2 11.215 0.464 0.212 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.234 0.176 0.222
3 11.281 0.489 0.224 1.977 1.983 1.972 1.972 1.969 0.008
0.004 0.003 0.005 0.009 0.237 0.192 0.238
4 11.204 0.493 0.187 1.981 1.974 1.977 1.985 1.974 0.007
0.006 0.003 0.002 0.009 0.235 0.159 0.214
5 11.230 0.469 0.215 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.227
6 11.219 0.470 0.211 1.978 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.175 0.221
13 11.217 0.351 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.224
15 11.227 0.392 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.224
17 11.215 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.220
19 11.210 0.401 0.216 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.220 0.238 0.220
21 11.215 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 0.244 0.224
23 11.214 0.375 0.242 1.983 1.975 1.969 1.978 1.975 0.004
0.007 0.007 0.006 0.006 0.221 0.240 0.226
25 11.194 0.373 0.224 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.224 0.225
26 11.205 0.380 0.219 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.007 0.237 0.226 0.229
27 11.201 0.371 0.225 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.227 0.229
28 11.205 0.376 0.223 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.229
29 11.197 0.377 0.222 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.224 0.226
30 11.202 0.372 0.226 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.229
37 11.200 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 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 0.226 0.231 0.226
41 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.194 0.383 0.214 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.226
45 11.194 0.382 0.214 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 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 0.225 0.231 0.226
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.169 0.324 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 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 0.225
54 11.172 0.331 0.241 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 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 11.154 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 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.228 0.228 0.230
69 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
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 0.228 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 0.339 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 1.980 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 6.779 1.891 -0.049 1.692 1.855 1.661 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.007 0.005
8 6.778 1.888 -0.048 1.705 1.844 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.769 1.848 -0.034 1.757 1.769 1.688 -0.098 -0.103 -0.086
0.007 0.004 0.005 0.006 0.005
10 6.772 1.898 -0.054 1.707 1.863 1.623 -0.085 -0.134 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.757 1.897 -0.050 1.693 1.813 1.661 -0.084 -0.123 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.777 1.888 -0.047 1.705 1.843 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.817 1.874 -0.051 1.731 1.728 1.813 -0.096 -0.101 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.723 1.756 1.786 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.872 -0.050 1.734 1.740 1.791 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.793 1.870 -0.046 1.729 1.755 1.755 -0.094 -0.104 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.818 1.875 -0.052 1.730 1.728 1.814 -0.096 -0.101 -0.116
0.008 0.006 0.006 0.008 0.006
24 6.788 1.869 -0.046 1.729 1.750 1.752 -0.094 -0.103 -0.103
0.008 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.768 1.744 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.799 1.864 -0.044 1.761 1.729 1.765 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.802 1.861 -0.043 1.766 1.742 1.753 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.806 1.863 -0.044 1.772 1.723 1.770 -0.106 -0.101 -0.104
0.007 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.045 1.767 1.743 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.811 1.862 -0.044 1.775 1.724 1.773 -0.107 -0.100 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.823 1.860 -0.045 1.759 1.757 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.757 1.757 1.769 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.759 1.756 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.860 -0.045 1.761 1.763 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.822 1.859 -0.044 1.755 1.760 1.771 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.757 1.757 1.769 -0.101 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.770 1.750 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.769 1.755 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.833 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 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 1.768 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 1.766 1.780 1.773 -0.105 -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 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -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 1.875 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 2.601 1.677 0.008 0.152 0.340 0.188 0.015 0.012 0.020
0.020 0.044 0.053 0.043 0.029
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 941 MB
siesta: ==============================
Begin CG move = 86
==============================
outcoor: Atomic coordinates (fractional):
1.00483598 0.66213818 0.37385772 1 1 Zn
0.50574892 0.66271377 0.37700048 1 2 Zn
1.02512381 0.32742851 0.37515726 1 3 Zn
0.46627645 0.32818593 0.38023823 1 4 Zn
1.00444117 0.99540981 0.37400230 1 5 Zn
0.50743252 0.99402961 0.37718035 1 6 Zn
0.68854761 0.66034156 0.38911378 2 7 O
0.18357536 0.66349343 0.38705066 2 8 O
0.66308202 0.32869454 0.39164882 2 9 O
0.20718211 0.32831772 0.38473221 2 10 O
0.68895924 1.00517224 0.39030414 2 11 O
0.18325123 0.99279706 0.38717424 2 12 O
0.23657202 0.15315875 0.35216614 1 13 Zn
0.43372351 0.15653809 0.34933977 2 14 O
0.73598954 0.83116274 0.35625571 1 15 Zn
0.92871351 0.82892642 0.34922913 2 16 O
0.23644084 0.82814816 0.35337570 1 17 Zn
0.43137987 0.82859897 0.35145881 2 18 O
0.73635937 0.50188084 0.35325168 1 19 Zn
0.93132440 0.48882877 0.35077870 2 20 O
0.23626612 0.50379694 0.35220910 1 21 Zn
0.43351576 0.49945605 0.34925902 2 22 O
0.73521815 0.16161210 0.35159111 1 23 Zn
0.92972500 0.16817769 0.35057446 2 24 O
0.49290854 0.16221625 0.28302736 1 25 Zn
0.99318871 0.82844012 0.28337102 1 26 Zn
0.49337647 0.82834879 0.28631780 1 27 Zn
0.99211774 0.49625313 0.28366214 1 28 Zn
0.49339916 0.49384340 0.28313422 1 29 Zn
0.99334425 0.16028668 0.28370240 1 30 Zn
0.18434944 0.16010333 0.28646250 2 31 O
0.68422163 0.82903351 0.28982303 2 32 O
0.18668818 0.82840541 0.28686129 2 33 O
0.68645903 0.49211717 0.28843584 2 34 O
0.18417974 0.49684899 0.28673940 2 35 O
0.68578956 0.16486374 0.28758001 2 36 O
0.24338165 0.99470050 0.25174511 1 37 Zn
0.43631289 0.99346179 0.25235373 2 38 O
0.73525779 0.66309664 0.25239403 1 39 Zn
0.92906451 0.66174103 0.25169542 2 40 O
0.24318154 0.66191163 0.25185674 1 41 Zn
0.43642254 0.66360067 0.25229603 2 42 O
0.74446230 0.32868108 0.25144328 1 43 Zn
0.93580253 0.32783759 0.25210817 2 44 O
0.23879750 0.32839218 0.25201857 1 45 Zn
0.42949942 0.32891570 0.25165282 2 46 O
0.73557556 0.99309388 0.25230129 1 47 Zn
0.92887802 0.99531289 0.25188341 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
0.75512869 0.26644051 0.43925562 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 0.2373 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000114 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8617 -92230.6322 -92230.6406 0.0448 -3.5278
Dipole moment in unit cell = 0.0000 0.0000 6.0677 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002924 Ry/Bohr/e
siesta: 2 -92231.7449 -92230.6695 -92230.6780 0.2613 -3.7849
Dipole moment in unit cell = 0.0000 0.0000 0.7308 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e
siesta: 3 -92230.8460 -92230.6506 -92230.6728 0.0386 -3.5288
Dipole moment in unit cell = 0.0000 0.0000 0.9007 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e
siesta: 4 -92230.8447 -92230.6586 -92230.6670 0.0361 -3.5311
Dipole moment in unit cell = 0.0000 0.0000 1.0302 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000497 Ry/Bohr/e
siesta: 5 -92230.8414 -92230.7139 -92230.7223 0.0232 -3.5196
Dipole moment in unit cell = 0.0000 0.0000 0.8039 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e
siesta: 6 -92230.8445 -92230.7846 -92230.7930 0.0123 -3.4943
Dipole moment in unit cell = 0.0000 0.0000 0.9490 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000457 Ry/Bohr/e
siesta: 7 -92230.8414 -92230.8012 -92230.8096 0.0105 -3.5079
Dipole moment in unit cell = 0.0000 0.0000 0.8421 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000406 Ry/Bohr/e
siesta: 8 -92230.8399 -92230.8205 -92230.8289 0.0060 -3.5173
Dipole moment in unit cell = 0.0000 0.0000 0.8518 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e
siesta: 9 -92230.8391 -92230.8275 -92230.8359 0.0024 -3.5189
Dipole moment in unit cell = 0.0000 0.0000 0.8074 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: 10 -92230.8390 -92230.8332 -92230.8417 0.0012 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 0.8006 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 11 -92230.8390 -92230.8358 -92230.8442 0.0006 -3.5171
Dipole moment in unit cell = 0.0000 0.0000 0.8073 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: 12 -92230.8391 -92230.8362 -92230.8446 0.0006 -3.5172
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: 13 -92230.8389 -92230.8373 -92230.8457 0.0002 -3.5166
Dipole moment in unit cell = 0.0000 0.0000 0.8088 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8373
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.281023 -4.758174 -1.430085
----------------------------------------
Max 1.389154
Res 0.354566 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.451129 constrained
Stress-tensor-Voigt (kbar): -22.51 -31.71 -15.23 -0.10 -0.48 1.07
(Free)E + p*V (eV/cell) -92186.9186
Target enthalpy (eV/cell) -92230.8458
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 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.179 0.226
2 11.216 0.468 0.210 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.233 0.175 0.223
3 11.281 0.486 0.225 1.977 1.982 1.972 1.971 1.968 0.008
0.004 0.003 0.006 0.009 0.237 0.194 0.239
4 11.201 0.491 0.185 1.981 1.974 1.978 1.986 1.974 0.007
0.006 0.003 0.002 0.009 0.234 0.159 0.214
5 11.230 0.465 0.216 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.228
6 11.220 0.473 0.210 1.978 1.980 1.974 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.236 0.174 0.221
13 11.220 0.355 0.241 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.243 0.225
15 11.227 0.391 0.218 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.224
17 11.214 0.368 0.227 1.983 1.973 1.977 1.981 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.220
19 11.207 0.396 0.217 1.983 1.974 1.975 1.980 1.975 0.004
0.007 0.008 0.006 0.006 0.222 0.238 0.219
21 11.214 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.223
23 11.210 0.362 0.252 1.983 1.975 1.968 1.977 1.975 0.004
0.007 0.007 0.006 0.006 0.222 0.239 0.227
25 11.195 0.376 0.222 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.234 0.224 0.225
26 11.210 0.387 0.217 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.007 0.237 0.226 0.229
27 11.197 0.365 0.228 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.227 0.229
28 11.205 0.380 0.220 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.228
29 11.199 0.380 0.220 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.234 0.224 0.226
30 11.202 0.374 0.225 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.237 0.225 0.228
37 11.200 0.387 0.212 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.209 0.407 0.201 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.226
41 11.202 0.390 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.194 0.382 0.214 1.982 1.976 1.975 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.226
45 11.191 0.378 0.216 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.205 0.399 0.206 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
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.171 0.331 0.241 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.234 0.228 0.225
51 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.170 0.325 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
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 0.228 0.225
54 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 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 0.229 0.228 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 11.155 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.154 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
69 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 0.229 0.228 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 0.228 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 0.339 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 1.980 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 0.481 0.191 1.981 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 6.778 1.890 -0.048 1.689 1.859 1.660 -0.083 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.779 1.887 -0.048 1.706 1.845 1.653 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.756 1.845 -0.032 1.754 1.755 1.687 -0.097 -0.097 -0.085
0.007 0.004 0.005 0.006 0.005
10 6.775 1.898 -0.054 1.708 1.863 1.626 -0.086 -0.134 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.752 1.898 -0.050 1.691 1.805 1.662 -0.084 -0.120 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.776 1.888 -0.047 1.705 1.842 1.651 -0.084 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.815 1.874 -0.051 1.730 1.726 1.813 -0.096 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.814 1.871 -0.050 1.724 1.756 1.788 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.872 -0.050 1.735 1.740 1.790 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.791 1.870 -0.046 1.727 1.752 1.758 -0.094 -0.104 -0.105
0.007 0.006 0.005 0.008 0.007
22 6.817 1.874 -0.051 1.729 1.727 1.815 -0.095 -0.101 -0.116
0.008 0.006 0.006 0.008 0.006
24 6.784 1.870 -0.046 1.730 1.747 1.750 -0.094 -0.103 -0.103
0.007 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.769 1.744 1.757 -0.105 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.801 1.864 -0.044 1.763 1.729 1.766 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.801 1.862 -0.043 1.765 1.742 1.752 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.804 1.863 -0.044 1.771 1.722 1.768 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.808 1.862 -0.044 1.767 1.742 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.810 1.862 -0.044 1.776 1.722 1.773 -0.107 -0.099 -0.105
0.007 0.006 0.006 0.008 0.006
38 6.823 1.860 -0.045 1.758 1.758 1.773 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.817 1.858 -0.043 1.757 1.757 1.767 -0.102 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.821 1.860 -0.045 1.758 1.756 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.860 -0.045 1.761 1.763 1.773 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.826 1.859 -0.045 1.758 1.765 1.770 -0.102 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.817 1.858 -0.043 1.758 1.757 1.766 -0.102 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.749 1.785 -0.106 -0.106 -0.109
0.008 0.006 0.006 0.008 0.006
57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.834 1.857 -0.045 1.768 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 1.785 -0.106 -0.106 -0.109
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 1.768 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 1.766 1.780 1.773 -0.105 -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 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -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 1.875 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 2.628 1.673 0.008 0.160 0.331 0.207 0.016 0.013 0.021
0.024 0.043 0.053 0.044 0.033
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 942 MB
siesta: ==============================
Begin CG move = 87
==============================
outcoor: Atomic coordinates (fractional):
1.00478682 0.66172226 0.37376831 1 1 Zn
0.50551930 0.66255014 0.37706425 1 2 Zn
1.02414087 0.32824062 0.37442553 1 3 Zn
0.46617243 0.32830899 0.37999095 1 4 Zn
1.00451290 0.99557740 0.37381291 1 5 Zn
0.50664051 0.99434091 0.37707965 1 6 Zn
0.68707357 0.66079160 0.38941425 2 7 O
0.18353393 0.66358667 0.38705154 2 8 O
0.66272924 0.32846532 0.39160949 2 9 O
0.20602467 0.32840170 0.38486769 2 10 O
0.68782073 1.00440602 0.39011667 2 11 O
0.18331622 0.99289485 0.38712443 2 12 O
0.23629342 0.15292002 0.35226797 1 13 Zn
0.43276884 0.15696693 0.34921919 2 14 O
0.73573739 0.83045851 0.35630582 1 15 Zn
0.92831057 0.82875483 0.34919854 2 16 O
0.23592459 0.82826066 0.35322445 1 17 Zn
0.43122196 0.82875637 0.35152074 2 18 O
0.73555621 0.50251430 0.35306350 1 19 Zn
0.92973486 0.48950967 0.35053317 2 20 O
0.23624425 0.50386966 0.35228313 1 21 Zn
0.43276608 0.49962932 0.34919189 2 22 O
0.73523559 0.16135705 0.35174643 1 23 Zn
0.92981086 0.16809644 0.35017631 2 24 O
0.49307078 0.16250994 0.28321412 1 25 Zn
0.99288347 0.82836946 0.28336203 1 26 Zn
0.49361969 0.82831044 0.28635232 1 27 Zn
0.99229485 0.49608593 0.28367852 1 28 Zn
0.49335172 0.49388061 0.28327806 1 29 Zn
0.99341635 0.16052616 0.28353666 1 30 Zn
0.18470516 0.16002065 0.28657307 2 31 O
0.68515999 0.82895730 0.28958654 2 32 O
0.18612455 0.82840452 0.28678090 2 33 O
0.68605232 0.49285740 0.28811497 2 34 O
0.18429028 0.49681076 0.28675491 2 35 O
0.68570156 0.16438545 0.28749690 2 36 O
0.24370644 0.99449765 0.25176046 1 37 Zn
0.43653215 0.99345482 0.25238948 2 38 O
0.73566216 0.66282531 0.25229443 1 39 Zn
0.92977938 0.66166261 0.25177166 2 40 O
0.24355550 0.66203895 0.25182957 1 41 Zn
0.43647914 0.66340408 0.25237564 2 42 O
0.74392819 0.32866515 0.25160597 1 43 Zn
0.93551290 0.32819755 0.25200459 2 44 O
0.23718234 0.32842874 0.25202803 1 45 Zn
0.42983268 0.32863303 0.25174367 2 46 O
0.73592075 0.99359684 0.25222999 1 47 Zn
0.92974279 0.99531620 0.25186328 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
0.74765946 0.27232187 0.44069556 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 1.5726 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000758 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8805 -92230.9711 -92230.9795 0.0335 -3.5290
Dipole moment in unit cell = -0.0000 -0.0000 -5.7981 D
Electric field for dipole correction = 0.000000 0.000000 0.002795 Ry/Bohr/e
siesta: 2 -92232.2809 -92230.6226 -92230.6309 0.0859 -4.1112
Dipole moment in unit cell = 0.0000 0.0000 0.6086 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e
siesta: 3 -92230.8604 -92230.9558 -92230.9644 0.0269 -3.5025
Dipole moment in unit cell = 0.0000 0.0000 0.7655 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000369 Ry/Bohr/e
siesta: 4 -92230.8587 -92230.9579 -92230.9664 0.0272 -3.5045
Dipole moment in unit cell = 0.0000 0.0000 0.3574 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000172 Ry/Bohr/e
siesta: 5 -92230.8649 -92230.9335 -92230.9419 0.0214 -3.5096
Dipole moment in unit cell = 0.0000 0.0000 0.8505 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 6 -92230.8585 -92230.8841 -92230.8926 0.0089 -3.5376
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: 7 -92230.8575 -92230.8798 -92230.8882 0.0075 -3.5360
Dipole moment in unit cell = 0.0000 0.0000 0.7796 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e
siesta: 8 -92230.8554 -92230.8567 -92230.8651 0.0056 -3.5174
Dipole moment in unit cell = 0.0000 0.0000 0.7897 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000381 Ry/Bohr/e
siesta: 9 -92230.8552 -92230.8563 -92230.8648 0.0047 -3.5169
Dipole moment in unit cell = 0.0000 0.0000 0.8174 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e
siesta: 10 -92230.8546 -92230.8523 -92230.8607 0.0009 -3.5167
Dipole moment in unit cell = 0.0000 0.0000 0.8185 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e
siesta: 11 -92230.8544 -92230.8526 -92230.8611 0.0005 -3.5168
Dipole moment in unit cell = 0.0000 0.0000 0.8154 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e
siesta: 12 -92230.8545 -92230.8527 -92230.8611 0.0004 -3.5166
Dipole moment in unit cell = 0.0000 0.0000 0.8128 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8535
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.534373 -4.828577 -1.765024
----------------------------------------
Max 1.389203
Res 0.348037 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.286108 constrained
Stress-tensor-Voigt (kbar): -22.80 -31.96 -15.42 -0.05 -0.34 0.92
(Free)E + p*V (eV/cell) -92186.4708
Target enthalpy (eV/cell) -92230.8619
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 0.470 0.212 1.978 1.982 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.179 0.226
2 11.215 0.465 0.212 1.979 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.234 0.176 0.223
3 11.281 0.488 0.224 1.977 1.982 1.972 1.972 1.969 0.008
0.004 0.003 0.006 0.009 0.237 0.193 0.238
4 11.204 0.493 0.186 1.981 1.974 1.977 1.985 1.974 0.007
0.006 0.003 0.002 0.009 0.234 0.159 0.214
5 11.230 0.468 0.215 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.227
6 11.219 0.471 0.211 1.978 1.980 1.974 1.978 1.972 0.007
0.004 0.002 0.003 0.008 0.236 0.175 0.221
13 11.218 0.352 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.244 0.225
15 11.227 0.392 0.217 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.224
17 11.215 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.220
19 11.210 0.400 0.216 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.221 0.238 0.220
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 0.244 0.224
23 11.214 0.372 0.244 1.983 1.975 1.969 1.978 1.975 0.004
0.007 0.007 0.006 0.006 0.222 0.240 0.226
25 11.194 0.374 0.223 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.224 0.225
26 11.206 0.382 0.219 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.007 0.237 0.226 0.229
27 11.200 0.370 0.225 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.227 0.229
28 11.205 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.229
29 11.197 0.377 0.222 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.224 0.226
30 11.202 0.372 0.226 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.229
37 11.200 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.207 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.226
41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.194 0.383 0.214 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.226
45 11.193 0.381 0.214 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 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 0.225 0.231 0.226
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
51 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.170 0.324 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
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 0.228 0.225
54 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 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 0.229 0.228 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 11.155 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.154 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
69 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 0.228 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 0.228 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 0.339 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 1.980 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 11.210 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 6.779 1.891 -0.049 1.692 1.855 1.660 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.007 0.005
8 6.778 1.888 -0.048 1.706 1.844 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
9 6.766 1.848 -0.033 1.756 1.766 1.688 -0.097 -0.102 -0.086
0.007 0.004 0.005 0.006 0.005
10 6.772 1.898 -0.054 1.707 1.863 1.624 -0.085 -0.134 -0.077
0.008 0.006 0.006 0.006 0.005
11 6.756 1.898 -0.050 1.692 1.811 1.661 -0.084 -0.123 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.777 1.888 -0.047 1.705 1.843 1.651 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.817 1.874 -0.051 1.730 1.727 1.813 -0.096 -0.101 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.723 1.756 1.787 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.814 1.872 -0.050 1.734 1.740 1.791 -0.096 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.793 1.870 -0.046 1.728 1.755 1.756 -0.094 -0.104 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.818 1.874 -0.051 1.730 1.728 1.814 -0.096 -0.101 -0.116
0.008 0.006 0.006 0.008 0.006
24 6.787 1.869 -0.046 1.729 1.750 1.752 -0.094 -0.103 -0.103
0.007 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.768 1.744 1.759 -0.105 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.800 1.864 -0.044 1.762 1.729 1.765 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.802 1.861 -0.043 1.766 1.742 1.753 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.806 1.863 -0.044 1.772 1.723 1.770 -0.106 -0.101 -0.104
0.007 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.044 1.767 1.743 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.811 1.862 -0.044 1.775 1.723 1.773 -0.107 -0.100 -0.105
0.008 0.006 0.006 0.008 0.006
38 6.823 1.860 -0.045 1.759 1.757 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.818 1.858 -0.043 1.757 1.757 1.768 -0.102 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.759 1.756 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.860 -0.045 1.761 1.763 1.772 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.823 1.859 -0.044 1.756 1.761 1.771 -0.102 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
48 6.818 1.858 -0.043 1.757 1.757 1.768 -0.102 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.770 1.750 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.770 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.769 1.755 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.833 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 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 1.768 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 1.766 1.780 1.773 -0.105 -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 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -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 1.875 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 2.606 1.676 0.008 0.154 0.338 0.192 0.015 0.013 0.020
0.021 0.043 0.053 0.043 0.030
mulliken: Qtot = 867.000
cgvc: Finished line minimization 34. Mean atomic displacement = 0.0324
* Maximum dynamic memory allocated = 943 MB
siesta: ==============================
Begin CG move = 88
==============================
outcoor: Atomic coordinates (fractional):
1.00454975 0.66135025 0.37386032 1 1 Zn
0.50764161 0.66197551 0.37712280 1 2 Zn
1.02449793 0.32777291 0.37530876 1 3 Zn
0.46640529 0.32832599 0.38008275 1 4 Zn
1.00472083 0.99545528 0.37406508 1 5 Zn
0.50728649 0.99410741 0.37718208 1 6 Zn
0.68741561 0.66147337 0.38888456 2 7 O
0.18407654 0.66327579 0.38710106 2 8 O
0.66341554 0.32861215 0.39122242 2 9 O
0.20838214 0.32811610 0.38475381 2 10 O
0.68930571 1.00534264 0.39047078 2 11 O
0.18355802 0.99352630 0.38708784 2 12 O
0.23698256 0.15207106 0.35223243 1 13 Zn
0.43417405 0.15695999 0.34926352 2 14 O
0.73580195 0.83037161 0.35634630 1 15 Zn
0.92871497 0.82903933 0.34906478 2 16 O
0.23567808 0.82820350 0.35333081 1 17 Zn
0.43191086 0.82904403 0.35161314 2 18 O
0.73632900 0.50112421 0.35309545 1 19 Zn
0.93268109 0.48808718 0.35111174 2 20 O
0.23668486 0.50426002 0.35221371 1 21 Zn
0.43389374 0.49872839 0.34926396 2 22 O
0.73531904 0.16168644 0.35120702 1 23 Zn
0.93025920 0.16855490 0.35082549 2 24 O
0.49333383 0.16255953 0.28338309 1 25 Zn
0.99382612 0.82833089 0.28319803 1 26 Zn
0.49300745 0.82820398 0.28621022 1 27 Zn
0.99201300 0.49592472 0.28368202 1 28 Zn
0.49429207 0.49414960 0.28347886 1 29 Zn
0.99289017 0.16055063 0.28366816 1 30 Zn
0.18478627 0.16043122 0.28652159 2 31 O
0.68450169 0.82911850 0.28978947 2 32 O
0.18624793 0.82849742 0.28692052 2 33 O
0.68633710 0.49236799 0.28836600 2 34 O
0.18431937 0.49651271 0.28661205 2 35 O
0.68540810 0.16443166 0.28738473 2 36 O
0.24323599 0.99445631 0.25173615 1 37 Zn
0.43631311 0.99351174 0.25230027 2 38 O
0.73504513 0.66254141 0.25251770 1 39 Zn
0.92907914 0.66198793 0.25190542 2 40 O
0.24330631 0.66198852 0.25177128 1 41 Zn
0.43653129 0.66338040 0.25231372 2 42 O
0.74437789 0.32887797 0.25174103 1 43 Zn
0.93605583 0.32792707 0.25210958 2 44 O
0.23639714 0.32847180 0.25202533 1 45 Zn
0.43126627 0.32858936 0.25176103 2 46 O
0.73500641 0.99377786 0.25227936 1 47 Zn
0.92913231 0.99498963 0.25200042 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
0.75707401 0.26407313 0.43836002 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 0.0658 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000032 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9103 -92230.7137 -92230.7221 0.0471 -3.5316
Dipole moment in unit cell = 0.0000 0.0000 7.7723 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003746 Ry/Bohr/e
siesta: 2 -92233.0502 -92230.5880 -92230.5966 0.5954 -3.7031
Dipole moment in unit cell = 0.0000 0.0000 0.4248 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000205 Ry/Bohr/e
siesta: 3 -92230.8919 -92230.7208 -92230.7977 0.0430 -3.5283
Dipole moment in unit cell = 0.0000 0.0000 0.8540 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e
siesta: 4 -92230.8828 -92230.7291 -92230.7376 0.0378 -3.5313
Dipole moment in unit cell = 0.0000 0.0000 0.9664 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: 5 -92230.8808 -92230.7403 -92230.7487 0.0337 -3.5292
Dipole moment in unit cell = 0.0000 0.0000 0.8197 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e
siesta: 6 -92230.8826 -92230.8197 -92230.8281 0.0112 -3.4909
Dipole moment in unit cell = 0.0000 0.0000 0.7095 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e
siesta: 7 -92230.8803 -92230.8359 -92230.8443 0.0092 -3.4957
Dipole moment in unit cell = 0.0000 0.0000 0.8437 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e
siesta: 8 -92230.8768 -92230.8557 -92230.8642 0.0050 -3.5162
Dipole moment in unit cell = 0.0000 0.0000 0.8005 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 9 -92230.8768 -92230.8568 -92230.8652 0.0045 -3.5150
Dipole moment in unit cell = 0.0000 0.0000 0.7937 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000383 Ry/Bohr/e
siesta: 10 -92230.8757 -92230.8676 -92230.8761 0.0015 -3.5159
Dipole moment in unit cell = 0.0000 0.0000 0.7978 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: 11 -92230.8757 -92230.8677 -92230.8762 0.0014 -3.5160
Dipole moment in unit cell = 0.0000 0.0000 0.8037 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e
siesta: 12 -92230.8756 -92230.8712 -92230.8796 0.0007 -3.5161
Dipole moment in unit cell = 0.0000 0.0000 0.8065 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: 13 -92230.8756 -92230.8720 -92230.8804 0.0006 -3.5161
Dipole moment in unit cell = 0.0000 0.0000 0.8077 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: 14 -92230.8756 -92230.8732 -92230.8817 0.0003 -3.5156
Dipole moment in unit cell = 0.0000 0.0000 0.8084 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8745
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.272954 -4.807159 -1.637350
----------------------------------------
Max 1.387102
Res 0.350103 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.358378 constrained
Stress-tensor-Voigt (kbar): -22.10 -32.06 -15.34 -0.18 -0.30 1.10
(Free)E + p*V (eV/cell) -92186.9285
Target enthalpy (eV/cell) -92230.8829
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 0.471 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.179 0.226
2 11.214 0.463 0.213 1.979 1.980 1.973 1.979 1.971 0.007
0.004 0.002 0.003 0.008 0.233 0.176 0.222
3 11.279 0.483 0.226 1.977 1.982 1.972 1.971 1.969 0.008
0.004 0.003 0.006 0.009 0.236 0.194 0.240
4 11.196 0.485 0.187 1.981 1.973 1.977 1.986 1.974 0.007
0.006 0.003 0.002 0.009 0.234 0.159 0.214
5 11.229 0.465 0.216 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.227
6 11.221 0.474 0.210 1.978 1.980 1.974 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.174 0.221
13 11.218 0.352 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.224
15 11.225 0.389 0.219 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.240 0.224
17 11.216 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 0.220
19 11.210 0.400 0.214 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.222 0.237 0.219
21 11.215 0.350 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.243 0.222
23 11.212 0.363 0.253 1.983 1.975 1.968 1.977 1.975 0.004
0.007 0.007 0.006 0.006 0.223 0.239 0.227
25 11.191 0.369 0.225 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.224
26 11.205 0.381 0.220 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 11.201 0.370 0.225 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.229
28 11.206 0.381 0.220 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.229
29 11.197 0.376 0.222 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.225 0.225
30 11.205 0.378 0.223 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.224 0.229
37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.226
39 11.208 0.406 0.202 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.226
41 11.202 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.193 0.382 0.214 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.226
45 11.194 0.384 0.213 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.226
49 11.172 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.225
50 11.173 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.228 0.225
51 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.170 0.325 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
53 11.173 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 0.225
54 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.228 0.225
61 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
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 0.229
65 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
67 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 0.228 0.228 0.230
69 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
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 0.228 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 0.339 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 1.980 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 0.480 0.191 1.981 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 6.784 1.888 -0.048 1.693 1.861 1.661 -0.084 -0.140 -0.079
0.007 0.006 0.006 0.007 0.005
8 6.778 1.888 -0.048 1.705 1.843 1.654 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.755 1.844 -0.032 1.753 1.753 1.689 -0.097 -0.096 -0.086
0.007 0.004 0.005 0.006 0.005
10 6.771 1.898 -0.053 1.706 1.863 1.624 -0.085 -0.134 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.748 1.898 -0.050 1.689 1.800 1.661 -0.083 -0.118 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.778 1.887 -0.047 1.706 1.842 1.653 -0.083 -0.135 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.874 -0.051 1.732 1.726 1.814 -0.096 -0.101 -0.116
0.008 0.006 0.006 0.008 0.006
16 6.811 1.871 -0.049 1.722 1.755 1.786 -0.095 -0.104 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.872 -0.050 1.732 1.738 1.789 -0.095 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.794 1.870 -0.047 1.726 1.753 1.761 -0.093 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
22 6.819 1.874 -0.051 1.731 1.727 1.816 -0.096 -0.101 -0.117
0.008 0.006 0.006 0.008 0.006
24 6.783 1.870 -0.046 1.730 1.746 1.750 -0.094 -0.103 -0.103
0.007 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.767 1.744 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.799 1.863 -0.043 1.761 1.728 1.766 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.862 -0.043 1.766 1.742 1.753 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.809 1.863 -0.045 1.774 1.724 1.771 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.862 -0.044 1.766 1.743 1.760 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.815 1.862 -0.045 1.778 1.725 1.776 -0.108 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.759 1.756 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.816 1.858 -0.043 1.756 1.757 1.767 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.821 1.860 -0.045 1.759 1.756 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.830 1.860 -0.046 1.761 1.764 1.774 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.820 1.859 -0.043 1.753 1.758 1.773 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.816 1.858 -0.043 1.756 1.757 1.767 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.769 1.757 1.777 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.769 1.749 1.785 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.832 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.831 1.858 -0.045 1.769 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.755 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.833 1.858 -0.045 1.770 1.750 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
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 6.843 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
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 6.842 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
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 1.875 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 2.635 1.671 0.008 0.164 0.331 0.211 0.016 0.013 0.022
0.026 0.042 0.054 0.044 0.034
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 945 MB
siesta: ==============================
Begin CG move = 89
==============================
outcoor: Atomic coordinates (fractional):
1.00458395 0.66140392 0.37384705 1 1 Zn
0.50733544 0.66205841 0.37711435 1 2 Zn
1.02444642 0.32784038 0.37518134 1 3 Zn
0.46637170 0.32832354 0.38006950 1 4 Zn
1.00469083 0.99547290 0.37402870 1 5 Zn
0.50719330 0.99414110 0.37716730 1 6 Zn
0.68736626 0.66137502 0.38896098 2 7 O
0.18399826 0.66332064 0.38709392 2 8 O
0.66331653 0.32859097 0.39127826 2 9 O
0.20804204 0.32815730 0.38477024 2 10 O
0.68909148 1.00520752 0.39041969 2 11 O
0.18352314 0.99343520 0.38709312 2 12 O
0.23688314 0.15219354 0.35223756 1 13 Zn
0.43397133 0.15696099 0.34925712 2 14 O
0.73579264 0.83038415 0.35634046 1 15 Zn
0.92865663 0.82899829 0.34908407 2 16 O
0.23571364 0.82821175 0.35331547 1 17 Zn
0.43181148 0.82900253 0.35159981 2 18 O
0.73621752 0.50132475 0.35309084 1 19 Zn
0.93225606 0.48829239 0.35102827 2 20 O
0.23662130 0.50420370 0.35222372 1 21 Zn
0.43373106 0.49885836 0.34925356 2 22 O
0.73530700 0.16163892 0.35128483 1 23 Zn
0.93019452 0.16848876 0.35073183 2 24 O
0.49329588 0.16255237 0.28335872 1 25 Zn
0.99369013 0.82833646 0.28322169 1 26 Zn
0.49309578 0.82821934 0.28623072 1 27 Zn
0.99205366 0.49594798 0.28368152 1 28 Zn
0.49415641 0.49411080 0.28344989 1 29 Zn
0.99296608 0.16054710 0.28364919 1 30 Zn
0.18477457 0.16037199 0.28652901 2 31 O
0.68459666 0.82909525 0.28976020 2 32 O
0.18623013 0.82848402 0.28690038 2 33 O
0.68629601 0.49243859 0.28832978 2 34 O
0.18431518 0.49655570 0.28663266 2 35 O
0.68545044 0.16442499 0.28740092 2 36 O
0.24330386 0.99446227 0.25173966 1 37 Zn
0.43634471 0.99350353 0.25231314 2 38 O
0.73513414 0.66258236 0.25248549 1 39 Zn
0.92918016 0.66194100 0.25188612 2 40 O
0.24334226 0.66199579 0.25177969 1 41 Zn
0.43652377 0.66338382 0.25232265 2 42 O
0.74431302 0.32884727 0.25172155 1 43 Zn
0.93597751 0.32796609 0.25209444 2 44 O
0.23651041 0.32846559 0.25202572 1 45 Zn
0.43105945 0.32859566 0.25175852 2 46 O
0.73513832 0.99375174 0.25227224 1 47 Zn
0.92922038 0.99503675 0.25198063 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
0.75571582 0.26526313 0.43869695 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 0.9575 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8772 -92230.8928 -92230.9012 0.0153 -3.5164
Dipole moment in unit cell = -0.0000 -0.0000 -0.5696 D
Electric field for dipole correction = 0.000000 0.000000 0.000275 Ry/Bohr/e
siesta: 2 -92230.9535 -92230.8688 -92230.8772 0.0353 -3.5364
Dipole moment in unit cell = 0.0000 0.0000 0.8196 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e
siesta: 3 -92230.8764 -92230.8913 -92230.8999 0.0138 -3.5137
Dipole moment in unit cell = 0.0000 0.0000 0.8047 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e
siesta: 4 -92230.8765 -92230.8910 -92230.8994 0.0135 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.8167 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e
siesta: 5 -92230.8765 -92230.8820 -92230.8904 0.0052 -3.5199
Dipole moment in unit cell = 0.0000 0.0000 0.7804 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e
siesta: 6 -92230.8766 -92230.8815 -92230.8899 0.0047 -3.5185
Dipole moment in unit cell = 0.0000 0.0000 0.8024 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e
siesta: 7 -92230.8763 -92230.8773 -92230.8857 0.0010 -3.5160
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 -92230.8763 -92230.8772 -92230.8856 0.0009 -3.5161
Dipole moment in unit cell = 0.0000 0.0000 0.8095 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e
siesta: 9 -92230.8763 -92230.8764 -92230.8848 0.0002 -3.5160
Dipole moment in unit cell = 0.0000 0.0000 0.8079 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8764
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.297015 -4.792134 -1.644912
----------------------------------------
Max 1.387498
Res 0.348824 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.301825 constrained
Stress-tensor-Voigt (kbar): -22.24 -32.05 -15.37 -0.17 -0.31 1.07
(Free)E + p*V (eV/cell) -92186.8229
Target enthalpy (eV/cell) -92230.8848
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 0.471 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.179 0.226
2 11.214 0.463 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.233 0.176 0.222
3 11.279 0.484 0.225 1.977 1.982 1.972 1.971 1.969 0.008
0.004 0.003 0.006 0.009 0.236 0.194 0.239
4 11.197 0.486 0.187 1.981 1.973 1.977 1.986 1.974 0.007
0.006 0.003 0.002 0.009 0.234 0.159 0.214
5 11.229 0.465 0.216 1.979 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.180 0.227
6 11.220 0.473 0.210 1.978 1.980 1.974 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.174 0.221
13 11.218 0.352 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.224
15 11.225 0.389 0.219 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.240 0.224
17 11.216 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 0.220
19 11.210 0.400 0.215 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.222 0.237 0.219
21 11.215 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.244 0.223
23 11.213 0.364 0.252 1.983 1.975 1.968 1.977 1.975 0.004
0.007 0.007 0.006 0.006 0.223 0.239 0.227
25 11.192 0.370 0.225 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.224
26 11.206 0.381 0.219 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 11.201 0.370 0.225 1.982 1.974 1.977 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.235 0.228 0.229
28 11.206 0.381 0.220 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.229
29 11.197 0.376 0.222 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.225 0.225
30 11.205 0.377 0.224 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.229
37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.208 0.406 0.202 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.226
41 11.202 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.193 0.382 0.214 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.230 0.226
45 11.194 0.383 0.213 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.224
47 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.226
49 11.172 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.229 0.225
50 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.228 0.225
51 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.170 0.325 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
53 11.173 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 0.225
54 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
61 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
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 11.155 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.228 0.228 0.230
69 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
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 0.228 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 0.339 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 0.481 0.191 1.981 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 6.783 1.889 -0.048 1.693 1.860 1.661 -0.084 -0.140 -0.079
0.007 0.006 0.006 0.007 0.005
8 6.778 1.888 -0.048 1.705 1.843 1.653 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.757 1.845 -0.032 1.754 1.755 1.689 -0.097 -0.097 -0.086
0.007 0.004 0.005 0.006 0.005
10 6.771 1.898 -0.053 1.706 1.863 1.624 -0.085 -0.134 -0.078
0.008 0.006 0.006 0.006 0.005
11 6.749 1.898 -0.050 1.690 1.802 1.661 -0.083 -0.119 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.778 1.887 -0.047 1.706 1.842 1.652 -0.083 -0.136 -0.076
0.007 0.006 0.007 0.007 0.005
14 6.818 1.874 -0.051 1.732 1.726 1.814 -0.096 -0.101 -0.116
0.008 0.006 0.006 0.008 0.006
16 6.811 1.871 -0.049 1.722 1.755 1.786 -0.095 -0.104 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.811 1.872 -0.050 1.733 1.739 1.790 -0.095 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.794 1.870 -0.047 1.726 1.753 1.760 -0.093 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
22 6.819 1.874 -0.051 1.731 1.727 1.816 -0.096 -0.101 -0.116
0.008 0.006 0.006 0.008 0.006
24 6.784 1.870 -0.046 1.730 1.746 1.750 -0.094 -0.103 -0.103
0.007 0.006 0.005 0.008 0.007
31 6.809 1.863 -0.045 1.767 1.744 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.799 1.864 -0.043 1.761 1.728 1.766 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.862 -0.043 1.766 1.742 1.753 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.808 1.863 -0.045 1.773 1.724 1.771 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.808 1.863 -0.044 1.766 1.743 1.760 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.814 1.862 -0.045 1.777 1.725 1.776 -0.108 -0.100 -0.106
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.759 1.756 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.816 1.858 -0.043 1.756 1.757 1.767 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.822 1.860 -0.045 1.759 1.756 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.829 1.860 -0.046 1.761 1.764 1.774 -0.103 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.820 1.859 -0.044 1.754 1.758 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.816 1.858 -0.043 1.756 1.757 1.767 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.769 1.757 1.777 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.769 1.749 1.785 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.831 1.858 -0.045 1.769 1.754 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.755 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.833 1.858 -0.045 1.770 1.750 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
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 6.843 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
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 6.842 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
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 1.875 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 2.631 1.671 0.008 0.162 0.332 0.208 0.016 0.013 0.021
0.025 0.043 0.054 0.044 0.033
mulliken: Qtot = 867.000
cgvc: Finished line minimization 35. Mean atomic displacement = 0.0277
* Maximum dynamic memory allocated = 947 MB
siesta: ==============================
Begin CG move = 90
==============================
outcoor: Atomic coordinates (fractional):
1.00497934 0.66142039 0.37390381 1 1 Zn
0.50715981 0.66154260 0.37695746 1 2 Zn
1.02564468 0.32763498 0.37658214 1 3 Zn
0.46659622 0.32798696 0.38007472 1 4 Zn
1.00458541 0.99541618 0.37416423 1 5 Zn
0.50772285 0.99436525 0.37722288 1 6 Zn
0.68817845 0.66176754 0.38857654 2 7 O
0.18420349 0.66326463 0.38714436 2 8 O
0.66499770 0.32786044 0.39112345 2 9 O
0.20960888 0.32786610 0.38464438 2 10 O
0.69002886 1.00612370 0.39069920 2 11 O
0.18396189 0.99371852 0.38709713 2 12 O
0.23767390 0.15182165 0.35217546 1 13 Zn
0.43481500 0.15698979 0.34924953 2 14 O
0.73609024 0.83049653 0.35630146 1 15 Zn
0.92896115 0.82891560 0.34895778 2 16 O
0.23550917 0.82825810 0.35341218 1 17 Zn
0.43255157 0.82877675 0.35185026 2 18 O
0.73676016 0.49972573 0.35315299 1 19 Zn
0.93385729 0.48723735 0.35147845 2 20 O
0.23726484 0.50422294 0.35219126 1 21 Zn
0.43443641 0.49884989 0.34927847 2 22 O
0.73525413 0.16140750 0.35062222 1 23 Zn
0.93077147 0.16879549 0.35125903 2 24 O
0.49325908 0.16266641 0.28356177 1 25 Zn
0.99409413 0.82830086 0.28311322 1 26 Zn
0.49249456 0.82827846 0.28624252 1 27 Zn
0.99201393 0.49594139 0.28377678 1 28 Zn
0.49434146 0.49424520 0.28365898 1 29 Zn
0.99272945 0.16035853 0.28374675 1 30 Zn
0.18490060 0.16050643 0.28659949 2 31 O
0.68454719 0.82924544 0.28977348 2 32 O
0.18624508 0.82848727 0.28697042 2 33 O
0.68680480 0.49252674 0.28840375 2 34 O
0.18434264 0.49647721 0.28651297 2 35 O
0.68541657 0.16417847 0.28710464 2 36 O
0.24341934 0.99442335 0.25178587 1 37 Zn
0.43619166 0.99375728 0.25227919 2 38 O
0.73508366 0.66238330 0.25262928 1 39 Zn
0.92894994 0.66190649 0.25209569 2 40 O
0.24357144 0.66199300 0.25175628 1 41 Zn
0.43653827 0.66287388 0.25234822 2 42 O
0.74386824 0.32894696 0.25179564 1 43 Zn
0.93619087 0.32803631 0.25209901 2 44 O
0.23547988 0.32852075 0.25198980 1 45 Zn
0.43249907 0.32856672 0.25191036 2 46 O
0.73507345 0.99398796 0.25221955 1 47 Zn
0.92914187 0.99493208 0.25210493 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
0.76237868 0.25857788 0.43615704 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 -0.0931 D
Electric field for dipole correction = 0.000000 0.000000 0.000045 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9403 -92230.8249 -92230.8333 0.0490 -3.5378
Dipole moment in unit cell = 0.0000 0.0000 8.8633 D
Electric field for dipole correction = -0.000000 -0.000000 -0.004272 Ry/Bohr/e
siesta: 2 -92234.5948 -92230.5311 -92230.5397 0.9512 -3.5616
Dipole moment in unit cell = 0.0000 0.0000 0.2233 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000108 Ry/Bohr/e
siesta: 3 -92230.9220 -92230.8256 -92230.9374 0.0418 -3.5330
Dipole moment in unit cell = 0.0000 0.0000 0.7094 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e
siesta: 4 -92230.9090 -92230.8258 -92230.8343 0.0306 -3.5340
Dipole moment in unit cell = 0.0000 0.0000 0.7759 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000374 Ry/Bohr/e
siesta: 5 -92230.9078 -92230.8281 -92230.8365 0.0282 -3.5329
Dipole moment in unit cell = 0.0000 0.0000 0.7888 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000380 Ry/Bohr/e
siesta: 6 -92230.9073 -92230.8681 -92230.8765 0.0098 -3.4988
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: 7 -92230.9080 -92230.8813 -92230.8897 0.0062 -3.4988
Dipole moment in unit cell = 0.0000 0.0000 0.8045 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e
siesta: 8 -92230.9041 -92230.8926 -92230.9010 0.0041 -3.5189
Dipole moment in unit cell = 0.0000 0.0000 0.7811 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e
siesta: 9 -92230.9041 -92230.8934 -92230.9018 0.0039 -3.5186
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: 10 -92230.9036 -92230.9005 -92230.9089 0.0012 -3.5203
Dipole moment in unit cell = 0.0000 0.0000 0.7422 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e
siesta: 11 -92230.9036 -92230.9004 -92230.9088 0.0012 -3.5206
Dipole moment in unit cell = 0.0000 0.0000 0.7463 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000360 Ry/Bohr/e
siesta: 12 -92230.9034 -92230.9019 -92230.9103 0.0007 -3.5202
Dipole moment in unit cell = 0.0000 0.0000 0.7481 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e
siesta: 13 -92230.9034 -92230.9021 -92230.9104 0.0007 -3.5203
Dipole moment in unit cell = 0.0000 0.0000 0.7494 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e
siesta: 14 -92230.9035 -92230.9027 -92230.9111 0.0003 -3.5196
Dipole moment in unit cell = 0.0000 0.0000 0.7514 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9030
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.044462 -4.823391 -1.856519
----------------------------------------
Max 1.386210
Res 0.349339 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.297273 constrained
Stress-tensor-Voigt (kbar): -21.53 -32.22 -15.57 -0.14 -0.22 1.13
(Free)E + p*V (eV/cell) -92187.0698
Target enthalpy (eV/cell) -92230.9114
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 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.179 0.226
2 11.212 0.461 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.233 0.176 0.223
3 11.278 0.483 0.225 1.977 1.982 1.972 1.971 1.968 0.008
0.004 0.003 0.006 0.009 0.235 0.196 0.240
4 11.196 0.487 0.186 1.981 1.973 1.978 1.986 1.974 0.007
0.006 0.003 0.002 0.009 0.233 0.158 0.214
5 11.229 0.464 0.217 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.236 0.179 0.228
6 11.220 0.475 0.209 1.978 1.980 1.974 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.173 0.221
13 11.216 0.351 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.224
15 11.225 0.389 0.219 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.240 0.224
17 11.218 0.373 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 0.220
19 11.210 0.402 0.213 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.223 0.237 0.219
21 11.214 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.243 0.222
23 11.212 0.357 0.259 1.983 1.974 1.967 1.976 1.976 0.004
0.007 0.006 0.006 0.006 0.224 0.238 0.228
25 11.189 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.224 0.224
26 11.204 0.378 0.221 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 11.204 0.375 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.229
28 11.206 0.383 0.219 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.228
29 11.196 0.374 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.225
30 11.207 0.382 0.221 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.228
37 11.202 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.207 0.405 0.202 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
41 11.202 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.193 0.381 0.215 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.230 0.226
45 11.196 0.388 0.211 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.223
47 11.201 0.394 0.208 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
49 11.171 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.174 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.228 0.225
51 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.169 0.325 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
53 11.173 0.331 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 0.225
54 11.174 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.228 0.225
61 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
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 0.229
65 11.156 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
67 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 0.228 0.228 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 0.308 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 0.230
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 0.481 0.191 1.981 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 11.210 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 6.782 1.888 -0.048 1.689 1.863 1.662 -0.083 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.779 1.888 -0.048 1.705 1.843 1.655 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.758 1.845 -0.032 1.753 1.753 1.695 -0.098 -0.097 -0.088
0.007 0.004 0.005 0.006 0.005
10 6.773 1.896 -0.053 1.707 1.864 1.625 -0.085 -0.133 -0.079
0.008 0.005 0.006 0.006 0.005
11 6.741 1.898 -0.050 1.688 1.790 1.660 -0.083 -0.115 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.778 1.887 -0.047 1.706 1.842 1.654 -0.083 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.820 1.874 -0.052 1.733 1.727 1.816 -0.097 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.811 1.871 -0.049 1.722 1.755 1.786 -0.095 -0.104 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.872 -0.050 1.730 1.738 1.791 -0.095 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.792 1.870 -0.046 1.725 1.750 1.761 -0.093 -0.103 -0.105
0.007 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.732 1.729 1.817 -0.096 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.778 1.872 -0.046 1.729 1.741 1.747 -0.094 -0.102 -0.102
0.007 0.006 0.005 0.008 0.007
31 6.808 1.863 -0.045 1.766 1.744 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.760 1.728 1.766 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.862 -0.043 1.767 1.742 1.753 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.809 1.863 -0.045 1.773 1.724 1.773 -0.106 -0.101 -0.105
0.007 0.006 0.006 0.008 0.006
35 6.809 1.863 -0.045 1.765 1.744 1.760 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.818 1.862 -0.045 1.779 1.725 1.779 -0.108 -0.100 -0.107
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.816 1.858 -0.043 1.755 1.758 1.767 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.822 1.861 -0.045 1.759 1.756 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.860 -0.045 1.760 1.763 1.774 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.818 1.859 -0.043 1.751 1.755 1.775 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.816 1.858 -0.043 1.755 1.757 1.767 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.749 1.785 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.831 1.858 -0.045 1.769 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.755 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
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 6.843 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
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 6.842 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
72 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
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 -0.083 -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 -0.084 -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 2.645 1.648 0.008 0.172 0.329 0.225 0.017 0.013 0.023
0.029 0.042 0.055 0.045 0.038
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 947 MB
siesta: ==============================
Begin CG move = 91
==============================
outcoor: Atomic coordinates (fractional):
1.00549824 0.66144200 0.37397831 1 1 Zn
0.50692932 0.66086565 0.37675155 1 2 Zn
1.02721725 0.32736541 0.37842053 1 3 Zn
0.46689087 0.32754525 0.38008157 1 4 Zn
1.00444707 0.99534175 0.37434208 1 5 Zn
0.50841784 0.99465943 0.37729583 1 6 Zn
0.68924434 0.66228267 0.38807200 2 7 O
0.18447282 0.66319112 0.38721056 2 8 O
0.66720402 0.32690169 0.39092027 2 9 O
0.21166517 0.32748393 0.38447922 2 10 O
0.69125907 1.00732607 0.39106602 2 11 O
0.18453771 0.99409034 0.38710239 2 12 O
0.23871169 0.15133359 0.35209397 1 13 Zn
0.43592221 0.15702758 0.34923955 2 14 O
0.73648082 0.83064402 0.35625028 1 15 Zn
0.92936080 0.82880709 0.34879202 2 16 O
0.23524083 0.82831893 0.35353911 1 17 Zn
0.43352286 0.82848044 0.35217895 2 18 O
0.73747233 0.49762720 0.35323455 1 19 Zn
0.93595872 0.48585273 0.35206926 2 20 O
0.23810942 0.50424819 0.35214866 1 21 Zn
0.43536210 0.49883877 0.34931117 2 22 O
0.73518475 0.16110379 0.34975262 1 23 Zn
0.93152865 0.16919802 0.35195090 2 24 O
0.49321078 0.16281606 0.28382825 1 25 Zn
0.99462432 0.82825415 0.28297086 1 26 Zn
0.49170553 0.82835605 0.28625800 1 27 Zn
0.99196178 0.49593274 0.28390180 1 28 Zn
0.49458432 0.49442158 0.28393339 1 29 Zn
0.99241892 0.16011106 0.28387479 1 30 Zn
0.18506599 0.16068286 0.28669199 2 31 O
0.68448226 0.82944255 0.28979092 2 32 O
0.18626470 0.82849154 0.28706234 2 33 O
0.68747252 0.49264243 0.28850082 2 34 O
0.18437867 0.49637420 0.28635590 2 35 O
0.68537212 0.16385495 0.28671581 2 36 O
0.24357089 0.99437228 0.25184653 1 37 Zn
0.43599079 0.99409031 0.25223465 2 38 O
0.73501740 0.66212206 0.25281798 1 39 Zn
0.92864781 0.66186120 0.25237073 2 40 O
0.24387220 0.66198934 0.25172557 1 41 Zn
0.43655730 0.66220465 0.25238177 2 42 O
0.74328453 0.32907779 0.25189287 1 43 Zn
0.93647088 0.32812847 0.25210502 2 44 O
0.23412744 0.32859314 0.25194266 1 45 Zn
0.43438839 0.32852874 0.25210964 2 46 O
0.73498831 0.99429797 0.25215041 1 47 Zn
0.92903883 0.99479473 0.25226805 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
0.77112288 0.24980428 0.43282371 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)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 -0.0000 -0.3333 D
Electric field for dipole correction = 0.000000 0.000000 0.000161 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9345 -92230.7793 -92230.7877 0.0705 -3.5508
Dipole moment in unit cell = 0.0000 0.0000 10.4876 D
Electric field for dipole correction = -0.000000 -0.000000 -0.005055 Ry/Bohr/e
siesta: 2 -92237.7193 -92230.3341 -92230.3427 1.3295 -3.3427
Dipole moment in unit cell = 0.0000 0.0000 0.0135 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000007 Ry/Bohr/e
siesta: 3 -92230.9092 -92230.7798 -92230.9339 0.0604 -3.5428
Dipole moment in unit cell = 0.0000 0.0000 0.6602 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 4 -92230.8870 -92230.7786 -92230.7870 0.0417 -3.5414
Dipole moment in unit cell = 0.0000 0.0000 0.7220 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e
siesta: 5 -92230.8854 -92230.7807 -92230.7890 0.0381 -3.5401
Dipole moment in unit cell = 0.0000 0.0000 0.7585 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e
siesta: 6 -92230.8848 -92230.8281 -92230.8364 0.0141 -3.4960
Dipole moment in unit cell = 0.0000 0.0000 0.4553 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e
siesta: 7 -92230.8865 -92230.8444 -92230.8528 0.0092 -3.4951
Dipole moment in unit cell = 0.0000 0.0000 0.7606 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000367 Ry/Bohr/e
siesta: 8 -92230.8790 -92230.8573 -92230.8657 0.0060 -3.5223
Dipole moment in unit cell = 0.0000 0.0000 0.7249 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000349 Ry/Bohr/e
siesta: 9 -92230.8791 -92230.8593 -92230.8677 0.0054 -3.5226
Dipole moment in unit cell = 0.0000 0.0000 0.6546 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e
siesta: 10 -92230.8780 -92230.8693 -92230.8777 0.0016 -3.5240
Dipole moment in unit cell = 0.0000 0.0000 0.6706 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 11 -92230.8779 -92230.8692 -92230.8775 0.0015 -3.5245
Dipole moment in unit cell = 0.0000 0.0000 0.6815 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 12 -92230.8778 -92230.8729 -92230.8812 0.0010 -3.5239
Dipole moment in unit cell = 0.0000 0.0000 0.6808 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 13 -92230.8778 -92230.8730 -92230.8813 0.0009 -3.5240
Dipole moment in unit cell = 0.0000 0.0000 0.6868 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 14 -92230.8777 -92230.8752 -92230.8835 0.0004 -3.5232
Dipole moment in unit cell = 0.0000 0.0000 0.6850 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8756
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.982794 -4.807125 -2.062475
----------------------------------------
Max 1.384422
Res 0.358884 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.633667 constrained
Stress-tensor-Voigt (kbar): -20.56 -32.42 -15.89 -0.16 -0.13 1.22
(Free)E + p*V (eV/cell) -92187.3198
Target enthalpy (eV/cell) -92230.8839
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 0.469 0.211 1.979 1.981 1.971 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.236 0.178 0.226
2 11.209 0.458 0.213 1.979 1.979 1.973 1.980 1.972 0.007
0.004 0.002 0.002 0.008 0.232 0.175 0.224
3 11.279 0.484 0.223 1.977 1.981 1.973 1.970 1.968 0.008
0.004 0.003 0.007 0.009 0.232 0.198 0.241
4 11.194 0.488 0.185 1.981 1.973 1.978 1.987 1.974 0.007
0.006 0.003 0.002 0.009 0.231 0.157 0.214
5 11.230 0.464 0.217 1.978 1.981 1.972 1.979 1.971 0.007
0.004 0.002 0.003 0.008 0.237 0.178 0.229
6 11.220 0.477 0.208 1.978 1.980 1.975 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.236 0.172 0.220
13 11.213 0.348 0.244 1.983 1.972 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.223
15 11.224 0.389 0.219 1.982 1.974 1.977 1.983 1.973 0.003
0.007 0.007 0.004 0.005 0.236 0.240 0.224
17 11.220 0.375 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 0.219
19 11.211 0.404 0.211 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.224 0.236 0.218
21 11.213 0.353 0.241 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.243 0.220
23 11.212 0.348 0.269 1.983 1.974 1.965 1.975 1.976 0.004
0.007 0.006 0.006 0.006 0.225 0.236 0.230
25 11.185 0.359 0.230 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.224 0.223
26 11.201 0.375 0.222 1.979 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.237 0.226 0.228
27 11.208 0.381 0.220 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.230
28 11.206 0.385 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 0.227
29 11.194 0.370 0.225 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.224 0.225
30 11.210 0.389 0.219 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.228
37 11.203 0.389 0.211 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.225 0.231 0.226
41 11.203 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.379 0.216 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.230 0.225
45 11.199 0.393 0.209 1.983 1.974 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.222
47 11.198 0.390 0.210 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.224 0.231 0.226
49 11.171 0.328 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.175 0.338 0.238 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.228 0.224
51 11.172 0.330 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.169 0.324 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
53 11.173 0.332 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.225
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 0.235 0.228 0.225
61 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
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 0.229
65 11.156 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
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 0.228 0.228 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 0.308 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
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 1.980 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 11.210 0.481 0.191 1.981 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 6.780 1.886 -0.047 1.683 1.867 1.662 -0.082 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.779 1.888 -0.048 1.705 1.842 1.656 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.755 1.843 -0.032 1.751 1.748 1.700 -0.098 -0.094 -0.090
0.007 0.004 0.004 0.006 0.005
10 6.775 1.895 -0.053 1.709 1.864 1.628 -0.086 -0.133 -0.080
0.008 0.005 0.006 0.006 0.005
11 6.730 1.897 -0.048 1.686 1.776 1.660 -0.082 -0.109 -0.077
0.007 0.005 0.006 0.006 0.005
12 6.778 1.887 -0.047 1.705 1.841 1.655 -0.083 -0.135 -0.078
0.007 0.006 0.007 0.007 0.005
14 6.823 1.875 -0.053 1.734 1.728 1.818 -0.097 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
16 6.810 1.871 -0.049 1.722 1.754 1.786 -0.095 -0.104 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.809 1.872 -0.050 1.727 1.738 1.792 -0.093 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.788 1.870 -0.046 1.724 1.745 1.762 -0.092 -0.102 -0.106
0.007 0.006 0.005 0.007 0.007
22 6.825 1.875 -0.052 1.733 1.730 1.819 -0.096 -0.102 -0.118
0.009 0.007 0.006 0.008 0.006
24 6.771 1.874 -0.047 1.729 1.735 1.742 -0.093 -0.100 -0.101
0.007 0.006 0.005 0.007 0.007
31 6.808 1.863 -0.045 1.766 1.743 1.759 -0.104 -0.104 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.796 1.863 -0.043 1.759 1.727 1.766 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.862 -0.044 1.767 1.741 1.753 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.811 1.864 -0.045 1.772 1.725 1.775 -0.106 -0.101 -0.106
0.008 0.006 0.006 0.008 0.006
35 6.809 1.863 -0.045 1.764 1.744 1.761 -0.103 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.823 1.861 -0.046 1.782 1.727 1.784 -0.109 -0.100 -0.109
0.008 0.006 0.006 0.008 0.006
38 6.822 1.861 -0.045 1.760 1.755 1.771 -0.103 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.816 1.858 -0.043 1.754 1.758 1.766 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.822 1.861 -0.045 1.760 1.756 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.827 1.860 -0.045 1.758 1.761 1.775 -0.102 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.815 1.859 -0.043 1.747 1.751 1.778 -0.098 -0.103 -0.110
0.007 0.006 0.006 0.008 0.006
48 6.816 1.858 -0.043 1.754 1.757 1.767 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.830 1.858 -0.045 1.768 1.749 1.784 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.769 1.757 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.831 1.858 -0.045 1.769 1.753 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.771 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
64 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
66 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
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 6.842 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
72 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
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 -0.083 -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 2.666 1.615 0.009 0.184 0.327 0.247 0.019 0.015 0.025
0.036 0.042 0.058 0.046 0.044
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 948 MB
siesta: ==============================
Begin CG move = 92
==============================
outcoor: Atomic coordinates (fractional):
1.00505602 0.66142358 0.37391482 1 1 Zn
0.50712575 0.66144256 0.37692703 1 2 Zn
1.02587705 0.32759515 0.37685380 1 3 Zn
0.46663976 0.32792169 0.38007573 1 4 Zn
1.00456497 0.99540519 0.37419051 1 5 Zn
0.50782555 0.99440872 0.37723366 1 6 Zn
0.68833595 0.66184366 0.38850198 2 7 O
0.18424328 0.66325377 0.38715415 2 8 O
0.66532372 0.32771876 0.39109342 2 9 O
0.20991274 0.32780962 0.38461998 2 10 O
0.69021065 1.00630137 0.39075340 2 11 O
0.18404698 0.99377346 0.38709790 2 12 O
0.23782725 0.15174953 0.35216342 1 13 Zn
0.43497861 0.15699538 0.34924805 2 14 O
0.73614796 0.83051833 0.35629390 1 15 Zn
0.92902021 0.82889957 0.34893328 2 16 O
0.23546952 0.82826709 0.35343094 1 17 Zn
0.43269510 0.82873296 0.35189883 2 18 O
0.73686540 0.49941563 0.35316504 1 19 Zn
0.93416782 0.48703274 0.35156576 2 20 O
0.23738965 0.50422667 0.35218497 1 21 Zn
0.43457320 0.49884824 0.34928331 2 22 O
0.73524388 0.16136262 0.35049372 1 23 Zn
0.93088336 0.16885497 0.35136126 2 24 O
0.49325194 0.16268852 0.28360115 1 25 Zn
0.99417247 0.82829396 0.28309218 1 26 Zn
0.49237797 0.82828993 0.28624481 1 27 Zn
0.99200622 0.49594011 0.28379525 1 28 Zn
0.49437735 0.49427126 0.28369953 1 29 Zn
0.99268357 0.16032197 0.28376567 1 30 Zn
0.18492504 0.16053250 0.28661316 2 31 O
0.68453759 0.82927457 0.28977606 2 32 O
0.18624798 0.82848790 0.28698400 2 33 O
0.68690347 0.49254384 0.28841810 2 34 O
0.18434796 0.49646199 0.28648976 2 35 O
0.68541000 0.16413067 0.28704718 2 36 O
0.24344173 0.99441581 0.25179484 1 37 Zn
0.43616198 0.99380649 0.25227261 2 38 O
0.73507387 0.66234470 0.25265716 1 39 Zn
0.92890530 0.66189980 0.25213633 2 40 O
0.24361588 0.66199246 0.25175174 1 41 Zn
0.43654108 0.66277499 0.25235317 2 42 O
0.74378199 0.32896629 0.25181001 1 43 Zn
0.93623225 0.32804993 0.25209990 2 44 O
0.23528003 0.32853145 0.25198283 1 45 Zn
0.43277825 0.32856111 0.25193981 2 46 O
0.73506087 0.99403377 0.25220933 1 47 Zn
0.92912664 0.99491179 0.25212903 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
0.76367080 0.25728142 0.43566448 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 2.1125 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001018 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9832 -92230.9159 -92230.9243 0.0633 -3.5564
Dipole moment in unit cell = -0.0000 -0.0000 -10.8797 D
Electric field for dipole correction = 0.000000 0.000000 0.005244 Ry/Bohr/e
siesta: 2 -92236.9967 -92230.1712 -92230.1794 1.1538 -4.1003
Dipole moment in unit cell = 0.0000 0.0000 1.5196 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000732 Ry/Bohr/e
siesta: 3 -92230.9360 -92230.9140 -92230.9632 0.0532 -3.5257
Dipole moment in unit cell = 0.0000 0.0000 0.6526 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e
siesta: 4 -92230.9114 -92230.9048 -92230.9130 0.0360 -3.5049
Dipole moment in unit cell = 0.0000 0.0000 0.7359 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e
siesta: 5 -92230.9109 -92230.9060 -92230.9144 0.0373 -3.5059
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: 6 -92230.9115 -92230.9075 -92230.9159 0.0111 -3.5513
Dipole moment in unit cell = 0.0000 0.0000 0.8023 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e
siesta: 7 -92230.9101 -92230.9044 -92230.9127 0.0132 -3.5473
Dipole moment in unit cell = 0.0000 0.0000 0.5522 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e
siesta: 8 -92230.9068 -92230.8998 -92230.9081 0.0082 -3.5313
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: 9 -92230.9051 -92230.9012 -92230.9096 0.0065 -3.5208
Dipole moment in unit cell = 0.0000 0.0000 0.7401 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e
siesta: 10 -92230.9042 -92230.9018 -92230.9101 0.0026 -3.5187
Dipole moment in unit cell = 0.0000 0.0000 0.7514 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e
siesta: 11 -92230.9040 -92230.9018 -92230.9102 0.0015 -3.5195
Dipole moment in unit cell = 0.0000 0.0000 0.7481 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e
siesta: 12 -92230.9039 -92230.9026 -92230.9110 0.0009 -3.5198
Dipole moment in unit cell = 0.0000 0.0000 0.7453 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e
siesta: 13 -92230.9039 -92230.9026 -92230.9109 0.0008 -3.5198
Dipole moment in unit cell = 0.0000 0.0000 0.7408 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e
siesta: 14 -92230.9039 -92230.9031 -92230.9115 0.0004 -3.5206
Dipole moment in unit cell = 0.0000 0.0000 0.7404 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9032
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.992808 -4.824524 -2.005591
----------------------------------------
Max 1.385917
Res 0.350118 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.339532 constrained
Stress-tensor-Voigt (kbar): -21.42 -32.25 -15.61 -0.15 -0.20 1.13
(Free)E + p*V (eV/cell) -92187.0977
Target enthalpy (eV/cell) -92230.9116
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 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.179 0.226
2 11.211 0.461 0.213 1.979 1.980 1.973 1.979 1.972 0.007
0.004 0.002 0.003 0.008 0.233 0.176 0.223
3 11.278 0.483 0.224 1.977 1.982 1.972 1.971 1.968 0.008
0.004 0.003 0.006 0.009 0.234 0.196 0.240
4 11.195 0.487 0.186 1.981 1.973 1.978 1.986 1.974 0.007
0.006 0.003 0.002 0.009 0.233 0.158 0.214
5 11.229 0.464 0.217 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.236 0.179 0.228
6 11.220 0.475 0.209 1.978 1.980 1.974 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.173 0.221
13 11.215 0.350 0.243 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.223
15 11.225 0.389 0.219 1.983 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.240 0.224
17 11.218 0.373 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 0.220
19 11.210 0.402 0.213 1.983 1.974 1.975 1.981 1.975 0.004
0.007 0.008 0.006 0.006 0.223 0.237 0.219
21 11.214 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.243 0.221
23 11.212 0.356 0.261 1.983 1.974 1.967 1.976 1.976 0.004
0.007 0.006 0.006 0.006 0.224 0.237 0.229
25 11.188 0.365 0.227 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.224 0.224
26 11.203 0.378 0.221 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 11.204 0.376 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.229
28 11.206 0.383 0.219 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.228
29 11.195 0.373 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.225
30 11.207 0.383 0.221 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.228
37 11.202 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.207 0.405 0.202 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
41 11.203 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.192 0.381 0.215 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.230 0.225
45 11.197 0.389 0.211 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.223
47 11.200 0.393 0.208 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
49 11.171 0.328 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.174 0.336 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.228 0.225
51 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.169 0.324 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
53 11.173 0.331 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 0.225
54 11.174 0.336 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.228 0.225
61 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
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 0.229
65 11.156 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
67 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 0.228 0.228 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 0.308 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 0.230
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 0.481 0.191 1.981 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 11.210 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 6.782 1.887 -0.048 1.688 1.864 1.662 -0.083 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.779 1.888 -0.048 1.705 1.843 1.655 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.757 1.844 -0.032 1.753 1.753 1.696 -0.098 -0.096 -0.088
0.007 0.004 0.005 0.006 0.005
10 6.773 1.896 -0.053 1.707 1.864 1.626 -0.085 -0.133 -0.079
0.008 0.005 0.006 0.006 0.005
11 6.739 1.898 -0.050 1.688 1.788 1.660 -0.083 -0.114 -0.078
0.007 0.005 0.006 0.006 0.005
12 6.778 1.887 -0.047 1.706 1.842 1.654 -0.083 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.821 1.875 -0.052 1.733 1.727 1.816 -0.097 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.811 1.871 -0.049 1.722 1.754 1.786 -0.095 -0.104 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.872 -0.050 1.730 1.738 1.791 -0.094 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.791 1.870 -0.046 1.725 1.749 1.761 -0.093 -0.103 -0.105
0.007 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.732 1.729 1.817 -0.096 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.777 1.872 -0.046 1.729 1.740 1.747 -0.094 -0.101 -0.102
0.007 0.006 0.005 0.007 0.007
31 6.808 1.863 -0.045 1.766 1.743 1.759 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.760 1.728 1.766 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.862 -0.044 1.767 1.741 1.753 -0.104 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.810 1.863 -0.045 1.773 1.725 1.773 -0.106 -0.101 -0.105
0.008 0.006 0.006 0.008 0.006
35 6.809 1.863 -0.045 1.765 1.744 1.761 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.819 1.862 -0.046 1.780 1.726 1.780 -0.108 -0.100 -0.108
0.008 0.006 0.006 0.008 0.006
38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.816 1.858 -0.043 1.755 1.758 1.767 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.822 1.861 -0.045 1.760 1.756 1.771 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.828 1.860 -0.045 1.759 1.762 1.774 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.817 1.859 -0.043 1.750 1.755 1.775 -0.099 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.816 1.858 -0.043 1.755 1.757 1.767 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.749 1.785 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.831 1.858 -0.045 1.769 1.753 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
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 6.843 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
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 6.842 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
72 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
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 -0.083 -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 2.648 1.643 0.008 0.174 0.328 0.228 0.017 0.014 0.023
0.030 0.042 0.056 0.045 0.039
mulliken: Qtot = 867.000
cgvc: Finished line minimization 36. Mean atomic displacement = 0.0331
* Maximum dynamic memory allocated = 950 MB
siesta: ==============================
Begin CG move = 93
==============================
outcoor: Atomic coordinates (fractional):
1.00503430 0.66170850 0.37385360 1 1 Zn
0.50679475 0.66176946 0.37697975 1 2 Zn
1.02599211 0.32745412 0.37878166 1 3 Zn
0.46730347 0.32799360 0.38017813 1 4 Zn
1.00469545 0.99515808 0.37429723 1 5 Zn
0.50877234 0.99441794 0.37732978 1 6 Zn
0.68883462 0.66096663 0.38800037 2 7 O
0.18469695 0.66320672 0.38718507 2 8 O
0.66706336 0.32614921 0.39077658 2 9 O
0.21192147 0.32765214 0.38453928 2 10 O
0.69093614 1.00777908 0.39089797 2 11 O
0.18428612 0.99353929 0.38714897 2 12 O
0.23856325 0.15202867 0.35205349 1 13 Zn
0.43530277 0.15670395 0.34920915 2 14 O
0.73648600 0.83109010 0.35614532 1 15 Zn
0.92959186 0.82858756 0.34888773 2 16 O
0.23603845 0.82838243 0.35352940 1 17 Zn
0.43294772 0.82882096 0.35221268 2 18 O
0.73760606 0.49693037 0.35343198 1 19 Zn
0.93419130 0.48628921 0.35192984 2 20 O
0.23766349 0.50401524 0.35215543 1 21 Zn
0.43455986 0.49865601 0.34927551 2 22 O
0.73552247 0.16027690 0.34886813 1 23 Zn
0.93166185 0.16944246 0.35186035 2 24 O
0.49273042 0.16246996 0.28356141 1 25 Zn
0.99355087 0.82822066 0.28321561 1 26 Zn
0.49203358 0.82840098 0.28639511 1 27 Zn
0.99214257 0.49584319 0.28415070 1 28 Zn
0.49395715 0.49407019 0.28375787 1 29 Zn
0.99290057 0.16040975 0.28396228 1 30 Zn
0.18493803 0.16023040 0.28675581 2 31 O
0.68456739 0.82970127 0.28958053 2 32 O
0.18661951 0.82832308 0.28698683 2 33 O
0.68750884 0.49294322 0.28841634 2 34 O
0.18455575 0.49685665 0.28651600 2 35 O
0.68565098 0.16368957 0.28654282 2 36 O
0.24381969 0.99455714 0.25179916 1 37 Zn
0.43626918 0.99417124 0.25238090 2 38 O
0.73550285 0.66269058 0.25264516 1 39 Zn
0.92926598 0.66145470 0.25225305 2 40 O
0.24404762 0.66200159 0.25179427 1 41 Zn
0.43668329 0.66222309 0.25249596 2 42 O
0.74354903 0.32925357 0.25157614 1 43 Zn
0.93580325 0.32816160 0.25207875 2 44 O
0.23626285 0.32844396 0.25194530 1 45 Zn
0.43295095 0.32873154 0.25214869 2 46 O
0.73597108 0.99337788 0.25199231 1 47 Zn
0.92956568 0.99518317 0.25215363 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
0.77062713 0.24949031 0.43266924 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 -0.2375 D
Electric field for dipole correction = 0.000000 0.000000 0.000114 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9846 -92230.8321 -92230.8405 0.0752 -3.5414
Dipole moment in unit cell = 0.0000 0.0000 9.8023 D
Electric field for dipole correction = -0.000000 -0.000000 -0.004724 Ry/Bohr/e
siesta: 2 -92236.4667 -92230.4681 -92230.4766 1.2723 -3.4387
Dipole moment in unit cell = 0.0000 0.0000 0.0954 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000046 Ry/Bohr/e
siesta: 3 -92230.9624 -92230.8334 -92230.9599 0.0645 -3.5355
Dipole moment in unit cell = 0.0000 0.0000 0.6722 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: 4 -92230.9447 -92230.8341 -92230.8426 0.0457 -3.5368
Dipole moment in unit cell = 0.0000 0.0000 0.7344 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 5 -92230.9433 -92230.8366 -92230.8449 0.0415 -3.5361
Dipole moment in unit cell = 0.0000 0.0000 0.7409 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e
siesta: 6 -92230.9421 -92230.8882 -92230.8964 0.0143 -3.5010
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: 7 -92230.9437 -92230.9032 -92230.9116 0.0099 -3.4994
Dipole moment in unit cell = 0.0000 0.0000 0.7302 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e
siesta: 8 -92230.9378 -92230.9173 -92230.9257 0.0070 -3.5237
Dipole moment in unit cell = 0.0000 0.0000 0.6995 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e
siesta: 9 -92230.9378 -92230.9192 -92230.9275 0.0067 -3.5235
Dipole moment in unit cell = 0.0000 0.0000 0.6512 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e
siesta: 10 -92230.9370 -92230.9294 -92230.9378 0.0018 -3.5241
Dipole moment in unit cell = 0.0000 0.0000 0.6636 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 11 -92230.9370 -92230.9294 -92230.9377 0.0018 -3.5243
Dipole moment in unit cell = 0.0000 0.0000 0.6726 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: 12 -92230.9368 -92230.9326 -92230.9409 0.0011 -3.5237
Dipole moment in unit cell = 0.0000 0.0000 0.6732 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: 13 -92230.9368 -92230.9328 -92230.9411 0.0010 -3.5238
Dipole moment in unit cell = 0.0000 0.0000 0.6781 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: 14 -92230.9368 -92230.9346 -92230.9429 0.0004 -3.5230
Dipole moment in unit cell = 0.0000 0.0000 0.6785 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9352
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.697513 -4.852642 -1.682523
----------------------------------------
Max 1.385911
Res 0.349269 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.259049 constrained
Stress-tensor-Voigt (kbar): -20.87 -31.94 -15.94 -0.04 -0.20 1.11
(Free)E + p*V (eV/cell) -92187.4634
Target enthalpy (eV/cell) -92230.9436
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 0.470 0.211 1.978 1.981 1.972 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.178 0.226
2 11.211 0.461 0.212 1.979 1.980 1.973 1.980 1.972 0.007
0.004 0.002 0.003 0.008 0.232 0.175 0.224
3 11.285 0.492 0.219 1.977 1.981 1.974 1.971 1.968 0.008
0.004 0.003 0.007 0.009 0.232 0.198 0.242
4 11.195 0.489 0.184 1.981 1.973 1.978 1.987 1.974 0.007
0.006 0.003 0.002 0.009 0.232 0.157 0.214
5 11.230 0.464 0.217 1.978 1.981 1.972 1.979 1.970 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.229
6 11.219 0.475 0.209 1.977 1.980 1.974 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.172 0.220
13 11.213 0.350 0.242 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.223
15 11.229 0.396 0.216 1.982 1.975 1.977 1.983 1.973 0.003
0.007 0.007 0.004 0.005 0.236 0.240 0.225
17 11.218 0.373 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 0.219
19 11.207 0.398 0.213 1.982 1.974 1.975 1.981 1.975 0.004
0.007 0.007 0.006 0.006 0.224 0.237 0.218
21 11.213 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.243 0.221
23 11.210 0.349 0.268 1.983 1.974 1.965 1.976 1.976 0.004
0.007 0.006 0.006 0.006 0.224 0.235 0.230
25 11.186 0.361 0.229 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.223
26 11.204 0.379 0.220 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.206 0.380 0.221 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.229
28 11.206 0.386 0.216 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.227
29 11.194 0.371 0.225 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.226
30 11.209 0.387 0.219 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.237 0.224 0.229
37 11.203 0.389 0.211 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.226
41 11.202 0.390 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.191 0.377 0.217 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.230 0.226
45 11.198 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.223
47 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 0.224 0.232 0.226
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 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 11.173 0.331 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.169 0.325 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
53 11.173 0.333 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.174 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 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 11.154 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 0.229
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.228 0.228 0.229
69 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
71 11.154 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.339 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 0.243 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 1.980 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 6.780 1.886 -0.047 1.684 1.869 1.661 -0.083 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.778 1.888 -0.048 1.704 1.843 1.654 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.756 1.842 -0.032 1.752 1.750 1.700 -0.098 -0.095 -0.089
0.007 0.004 0.004 0.006 0.005
10 6.773 1.895 -0.053 1.707 1.864 1.627 -0.085 -0.132 -0.080
0.008 0.005 0.006 0.006 0.005
11 6.731 1.896 -0.049 1.688 1.774 1.660 -0.083 -0.109 -0.076
0.007 0.005 0.006 0.006 0.005
12 6.777 1.887 -0.047 1.706 1.841 1.653 -0.083 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.820 1.874 -0.052 1.734 1.727 1.815 -0.097 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.724 1.755 1.788 -0.095 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.811 1.872 -0.050 1.730 1.739 1.791 -0.094 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.789 1.870 -0.046 1.726 1.745 1.760 -0.093 -0.102 -0.105
0.007 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.733 1.728 1.818 -0.096 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.771 1.875 -0.047 1.729 1.734 1.743 -0.094 -0.100 -0.102
0.007 0.006 0.005 0.007 0.007
31 6.809 1.863 -0.045 1.768 1.743 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.761 1.727 1.766 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.801 1.862 -0.043 1.766 1.740 1.752 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.807 1.863 -0.044 1.770 1.724 1.772 -0.105 -0.101 -0.106
0.007 0.006 0.006 0.008 0.005
35 6.808 1.863 -0.044 1.765 1.743 1.760 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.824 1.861 -0.046 1.783 1.724 1.784 -0.110 -0.098 -0.109
0.008 0.006 0.006 0.008 0.006
38 6.823 1.861 -0.045 1.759 1.756 1.773 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.816 1.858 -0.043 1.755 1.757 1.767 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.822 1.861 -0.045 1.759 1.756 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.827 1.860 -0.045 1.760 1.761 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.820 1.859 -0.044 1.751 1.757 1.775 -0.099 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.817 1.858 -0.043 1.755 1.757 1.768 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.107
0.008 0.006 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 6.831 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.835 1.858 -0.045 1.771 1.751 1.785 -0.106 -0.106 -0.109
0.008 0.007 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 6.842 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
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 6.842 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
72 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
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 -0.083 -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 2.663 1.610 0.009 0.184 0.328 0.248 0.019 0.014 0.026
0.036 0.042 0.058 0.046 0.044
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 950 MB
siesta: ==============================
Begin CG move = 94
==============================
outcoor: Atomic coordinates (fractional):
1.00501013 0.66202559 0.37378548 1 1 Zn
0.50642639 0.66213326 0.37703843 1 2 Zn
1.02612015 0.32729718 0.38092714 1 3 Zn
0.46804209 0.32807363 0.38029208 1 4 Zn
1.00484066 0.99488308 0.37441600 1 5 Zn
0.50982600 0.99442820 0.37743674 1 6 Zn
0.68938957 0.65999061 0.38744213 2 7 O
0.18520183 0.66315437 0.38721948 2 8 O
0.66899936 0.32440248 0.39042398 2 9 O
0.21415694 0.32747687 0.38444947 2 10 O
0.69174353 1.00942360 0.39105885 2 11 O
0.18455226 0.99327868 0.38720581 2 12 O
0.23938233 0.15233931 0.35193115 1 13 Zn
0.43566351 0.15637963 0.34916585 2 14 O
0.73686219 0.83172642 0.35597996 1 15 Zn
0.93022804 0.82824034 0.34883703 2 16 O
0.23667159 0.82851079 0.35363898 1 17 Zn
0.43322884 0.82891889 0.35256195 2 18 O
0.73843032 0.49416458 0.35372905 1 19 Zn
0.93421744 0.48546175 0.35233502 2 20 O
0.23796826 0.50377994 0.35212256 1 21 Zn
0.43454501 0.49844208 0.34926684 2 22 O
0.73583250 0.15906861 0.34705904 1 23 Zn
0.93252823 0.17009626 0.35241578 2 24 O
0.49215003 0.16222672 0.28351718 1 25 Zn
0.99285910 0.82813908 0.28335297 1 26 Zn
0.49165033 0.82852458 0.28656238 1 27 Zn
0.99229431 0.49573533 0.28454626 1 28 Zn
0.49348952 0.49384642 0.28382279 1 29 Zn
0.99314206 0.16050745 0.28418109 1 30 Zn
0.18495248 0.15989419 0.28691455 2 31 O
0.68460056 0.83017614 0.28936292 2 32 O
0.18703298 0.82813965 0.28698998 2 33 O
0.68818255 0.49338769 0.28841438 2 34 O
0.18478700 0.49729585 0.28654521 2 35 O
0.68591916 0.16319868 0.28598152 2 36 O
0.24424031 0.99471442 0.25180397 1 37 Zn
0.43638849 0.99457715 0.25250141 2 38 O
0.73598025 0.66307551 0.25263179 1 39 Zn
0.92966738 0.66095937 0.25238295 2 40 O
0.24452809 0.66201176 0.25184160 1 41 Zn
0.43684155 0.66160890 0.25265487 2 42 O
0.74328979 0.32957328 0.25131587 1 43 Zn
0.93532584 0.32828588 0.25205520 2 44 O
0.23735660 0.32834661 0.25190354 1 45 Zn
0.43314315 0.32892121 0.25238115 2 46 O
0.73698405 0.99264795 0.25175079 1 47 Zn
0.93005429 0.99548518 0.25218101 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
0.77836868 0.24081976 0.42933591 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 -0.3501 D
Electric field for dipole correction = 0.000000 0.000000 0.000169 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9717 -92230.8095 -92230.8179 0.1007 -3.5465
Dipole moment in unit cell = 0.0000 0.0000 10.4324 D
Electric field for dipole correction = -0.000000 -0.000000 -0.005028 Ry/Bohr/e
siesta: 2 -92237.8394 -92230.3657 -92230.3742 1.3428 -3.3517
Dipole moment in unit cell = 0.0000 0.0000 0.0005 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
siesta: 3 -92230.9456 -92230.8104 -92230.9619 0.0862 -3.5385
Dipole moment in unit cell = 0.0000 0.0000 0.6509 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e
siesta: 4 -92230.9235 -92230.8097 -92230.8181 0.0591 -3.5380
Dipole moment in unit cell = 0.0000 0.0000 0.7096 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e
siesta: 5 -92230.9219 -92230.8121 -92230.8203 0.0536 -3.5370
Dipole moment in unit cell = 0.0000 0.0000 0.6974 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e
siesta: 6 -92230.9210 -92230.8602 -92230.8684 0.0171 -3.4990
Dipole moment in unit cell = 0.0000 0.0000 0.3846 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000185 Ry/Bohr/e
siesta: 7 -92230.9227 -92230.8772 -92230.8855 0.0118 -3.4982
Dipole moment in unit cell = 0.0000 0.0000 0.6730 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: 8 -92230.9149 -92230.8896 -92230.8980 0.0094 -3.5248
Dipole moment in unit cell = 0.0000 0.0000 0.6409 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e
siesta: 9 -92230.9149 -92230.8916 -92230.8998 0.0089 -3.5247
Dipole moment in unit cell = 0.0000 0.0000 0.5857 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e
siesta: 10 -92230.9136 -92230.9026 -92230.9109 0.0020 -3.5246
Dipole moment in unit cell = 0.0000 0.0000 0.6036 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e
siesta: 11 -92230.9136 -92230.9025 -92230.9108 0.0020 -3.5250
Dipole moment in unit cell = 0.0000 0.0000 0.6160 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000297 Ry/Bohr/e
siesta: 12 -92230.9134 -92230.9068 -92230.9151 0.0012 -3.5242
Dipole moment in unit cell = 0.0000 0.0000 0.6159 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000297 Ry/Bohr/e
siesta: 13 -92230.9134 -92230.9070 -92230.9153 0.0011 -3.5244
Dipole moment in unit cell = 0.0000 0.0000 0.6229 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: 14 -92230.9133 -92230.9100 -92230.9183 0.0005 -3.5234
Dipole moment in unit cell = 0.0000 0.0000 0.6227 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9105
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.564652 -4.581512 -1.724332
----------------------------------------
Max 1.385736
Res 0.357791 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.546733 constrained
Stress-tensor-Voigt (kbar): -20.28 -31.59 -16.30 0.06 -0.23 1.05
(Free)E + p*V (eV/cell) -92187.7981
Target enthalpy (eV/cell) -92230.9188
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 0.470 0.211 1.978 1.981 1.971 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.178 0.227
2 11.210 0.462 0.211 1.979 1.980 1.973 1.980 1.972 0.007
0.004 0.002 0.003 0.008 0.232 0.175 0.224
3 11.294 0.504 0.213 1.977 1.980 1.975 1.971 1.968 0.008
0.005 0.004 0.007 0.009 0.228 0.201 0.243
4 11.195 0.493 0.181 1.981 1.974 1.978 1.987 1.974 0.007
0.006 0.003 0.002 0.009 0.231 0.156 0.214
5 11.232 0.463 0.218 1.978 1.980 1.972 1.979 1.970 0.008
0.004 0.002 0.003 0.009 0.236 0.180 0.231
6 11.218 0.476 0.209 1.977 1.980 1.974 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.171 0.219
13 11.211 0.350 0.241 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.223
15 11.233 0.403 0.213 1.982 1.975 1.977 1.983 1.973 0.003
0.007 0.007 0.004 0.006 0.236 0.240 0.225
17 11.219 0.373 0.226 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.244 0.244 0.219
19 11.203 0.394 0.213 1.982 1.974 1.976 1.981 1.975 0.004
0.007 0.007 0.006 0.006 0.225 0.236 0.218
21 11.212 0.351 0.241 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.243 0.221
23 11.207 0.344 0.276 1.983 1.974 1.962 1.975 1.977 0.004
0.008 0.006 0.007 0.006 0.223 0.232 0.231
25 11.183 0.356 0.232 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.222
26 11.205 0.380 0.219 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.229
27 11.208 0.384 0.218 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.229
28 11.206 0.389 0.214 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.005 0.007 0.235 0.226 0.227
29 11.193 0.369 0.226 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.211 0.391 0.217 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.236 0.223 0.229
37 11.203 0.390 0.211 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.232 0.225
39 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.225
41 11.202 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.225
43 11.189 0.374 0.219 1.982 1.975 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.230 0.226
45 11.200 0.393 0.209 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.223
47 11.195 0.381 0.216 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.224 0.232 0.226
49 11.172 0.330 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.174 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 0.333 0.241 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 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 0.228 0.225
53 11.174 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 0.228 0.225
54 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 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 0.309 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 11.156 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
67 11.154 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.228 0.230
69 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
71 11.154 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 0.339 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 0.243 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 0.243 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 1.980 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 6.778 1.884 -0.046 1.678 1.874 1.660 -0.082 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.776 1.889 -0.048 1.704 1.843 1.653 -0.083 -0.136 -0.078
0.007 0.006 0.007 0.007 0.005
9 6.751 1.838 -0.030 1.750 1.746 1.701 -0.097 -0.093 -0.090
0.007 0.004 0.004 0.006 0.005
10 6.772 1.894 -0.052 1.707 1.863 1.628 -0.084 -0.131 -0.082
0.008 0.005 0.006 0.006 0.005
11 6.721 1.893 -0.047 1.688 1.760 1.659 -0.083 -0.104 -0.074
0.007 0.005 0.006 0.006 0.005
12 6.776 1.887 -0.047 1.707 1.841 1.652 -0.084 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.820 1.874 -0.052 1.736 1.726 1.814 -0.098 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.816 1.871 -0.050 1.726 1.755 1.790 -0.096 -0.104 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.812 1.873 -0.050 1.729 1.739 1.791 -0.094 -0.101 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.786 1.870 -0.045 1.728 1.741 1.759 -0.093 -0.101 -0.104
0.007 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.733 1.727 1.818 -0.097 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.764 1.878 -0.049 1.728 1.729 1.738 -0.094 -0.098 -0.100
0.007 0.006 0.005 0.007 0.007
31 6.809 1.863 -0.045 1.769 1.743 1.757 -0.105 -0.104 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.762 1.726 1.766 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.799 1.862 -0.042 1.765 1.739 1.752 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.804 1.863 -0.043 1.766 1.724 1.772 -0.104 -0.101 -0.105
0.007 0.006 0.006 0.008 0.005
35 6.808 1.863 -0.044 1.766 1.743 1.759 -0.104 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.829 1.861 -0.047 1.788 1.723 1.788 -0.111 -0.096 -0.111
0.008 0.006 0.006 0.008 0.006
38 6.825 1.861 -0.045 1.759 1.757 1.774 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.816 1.858 -0.043 1.755 1.756 1.768 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.822 1.861 -0.045 1.758 1.756 1.773 -0.102 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.825 1.860 -0.045 1.761 1.759 1.772 -0.103 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.822 1.859 -0.044 1.752 1.759 1.775 -0.100 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.817 1.858 -0.043 1.756 1.757 1.768 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.768 1.750 1.784 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.830 1.858 -0.045 1.767 1.758 1.775 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.834 1.858 -0.045 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.009 0.006 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.754 1.782 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.046 1.771 1.752 1.785 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
64 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
66 6.842 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -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 6.842 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 6.843 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
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 -0.107 -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 -0.084 -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 2.681 1.568 0.009 0.196 0.331 0.269 0.020 0.015 0.031
0.042 0.042 0.060 0.047 0.050
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 951 MB
siesta: ==============================
Begin CG move = 95
==============================
outcoor: Atomic coordinates (fractional):
1.00502963 0.66176982 0.37384043 1 1 Zn
0.50672353 0.66183980 0.37699110 1 2 Zn
1.02601687 0.32742378 0.37919650 1 3 Zn
0.46744629 0.32800908 0.38020016 1 4 Zn
1.00472353 0.99510491 0.37432020 1 5 Zn
0.50897607 0.99441992 0.37735046 1 6 Zn
0.68894192 0.66077791 0.38789243 2 7 O
0.18479457 0.66319660 0.38719172 2 8 O
0.66743770 0.32581146 0.39070840 2 9 O
0.21235371 0.32761825 0.38452192 2 10 O
0.69109226 1.00809706 0.39092907 2 11 O
0.18433758 0.99348890 0.38715996 2 12 O
0.23872163 0.15208873 0.35202984 1 13 Zn
0.43537252 0.15664124 0.34920077 2 14 O
0.73655874 0.83121314 0.35611335 1 15 Zn
0.92971487 0.82852043 0.34887792 2 16 O
0.23616087 0.82840725 0.35355059 1 17 Zn
0.43300207 0.82883989 0.35228021 2 18 O
0.73776543 0.49639559 0.35348942 1 19 Zn
0.93419636 0.48612922 0.35200819 2 20 O
0.23772242 0.50396974 0.35214908 1 21 Zn
0.43455699 0.49861465 0.34927384 2 22 O
0.73558241 0.16004327 0.34851833 1 23 Zn
0.93182937 0.16956888 0.35196775 2 24 O
0.49261820 0.16242293 0.28355285 1 25 Zn
0.99341711 0.82820489 0.28324217 1 26 Zn
0.49195948 0.82842488 0.28642745 1 27 Zn
0.99217191 0.49582234 0.28422718 1 28 Zn
0.49386673 0.49402692 0.28377042 1 29 Zn
0.99294726 0.16042864 0.28400459 1 30 Zn
0.18494082 0.16016539 0.28678650 2 31 O
0.68457380 0.82979309 0.28953845 2 32 O
0.18669945 0.82828761 0.28698744 2 33 O
0.68763911 0.49302916 0.28841596 2 34 O
0.18460046 0.49694157 0.28652165 2 35 O
0.68570283 0.16359465 0.28643429 2 36 O
0.24390102 0.99458755 0.25180009 1 37 Zn
0.43629225 0.99424972 0.25240420 2 38 O
0.73559516 0.66276501 0.25264257 1 39 Zn
0.92934359 0.66135893 0.25227817 2 40 O
0.24414052 0.66200356 0.25180342 1 41 Zn
0.43671389 0.66210434 0.25252669 2 42 O
0.74349891 0.32931539 0.25152581 1 43 Zn
0.93571094 0.32818563 0.25207419 2 44 O
0.23647433 0.32842514 0.25193723 1 45 Zn
0.43298812 0.32876822 0.25219364 2 46 O
0.73616695 0.99323674 0.25194561 1 47 Zn
0.92966016 0.99524156 0.25215893 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
0.77212401 0.24781380 0.43202472 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 1.9479 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000939 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.0127 -92230.9593 -92230.9675 0.0837 -3.5597
Dipole moment in unit cell = -0.0000 -0.0000 -10.5559 D
Electric field for dipole correction = 0.000000 0.000000 0.005088 Ry/Bohr/e
siesta: 2 -92236.5925 -92230.2547 -92230.2629 1.1270 -4.0857
Dipole moment in unit cell = 0.0000 0.0000 1.2974 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000625 Ry/Bohr/e
siesta: 3 -92230.9645 -92230.9570 -92231.0030 0.0684 -3.5271
Dipole moment in unit cell = 0.0000 0.0000 0.5709 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000275 Ry/Bohr/e
siesta: 4 -92230.9466 -92230.9494 -92230.9576 0.0486 -3.5108
Dipole moment in unit cell = 0.0000 0.0000 0.6431 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e
siesta: 5 -92230.9462 -92230.9503 -92230.9587 0.0500 -3.5118
Dipole moment in unit cell = 0.0000 0.0000 0.8536 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e
siesta: 6 -92230.9456 -92230.9425 -92230.9508 0.0122 -3.5513
Dipole moment in unit cell = 0.0000 0.0000 0.7007 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e
siesta: 7 -92230.9442 -92230.9401 -92230.9484 0.0129 -3.5471
Dipole moment in unit cell = 0.0000 0.0000 0.4905 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
siesta: 8 -92230.9406 -92230.9345 -92230.9428 0.0096 -3.5279
Dipole moment in unit cell = 0.0000 0.0000 0.6445 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 9 -92230.9398 -92230.9342 -92230.9425 0.0080 -3.5224
Dipole moment in unit cell = 0.0000 0.0000 0.6610 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e
siesta: 10 -92230.9387 -92230.9344 -92230.9427 0.0020 -3.5210
Dipole moment in unit cell = 0.0000 0.0000 0.6822 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: 11 -92230.9387 -92230.9346 -92230.9429 0.0019 -3.5226
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: 12 -92230.9386 -92230.9360 -92230.9443 0.0009 -3.5229
Dipole moment in unit cell = 0.0000 0.0000 0.6728 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: 13 -92230.9386 -92230.9360 -92230.9444 0.0009 -3.5230
Dipole moment in unit cell = 0.0000 0.0000 0.6674 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 14 -92230.9386 -92230.9372 -92230.9455 0.0004 -3.5238
Dipole moment in unit cell = 0.0000 0.0000 0.6684 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9373
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.668285 -4.808130 -1.436844
----------------------------------------
Max 1.385940
Res 0.350464 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.310578 constrained
Stress-tensor-Voigt (kbar): -20.75 -31.88 -16.02 -0.03 -0.21 1.10
(Free)E + p*V (eV/cell) -92187.5257
Target enthalpy (eV/cell) -92230.9456
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 0.470 0.211 1.978 1.981 1.972 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.235 0.178 0.226
2 11.211 0.461 0.212 1.979 1.980 1.973 1.980 1.972 0.007
0.004 0.002 0.003 0.008 0.232 0.175 0.224
3 11.286 0.494 0.218 1.977 1.981 1.974 1.971 1.968 0.008
0.004 0.004 0.007 0.009 0.231 0.198 0.242
4 11.195 0.490 0.183 1.981 1.973 1.978 1.987 1.974 0.007
0.006 0.003 0.002 0.009 0.232 0.157 0.214
5 11.231 0.463 0.218 1.978 1.981 1.972 1.979 1.970 0.007
0.004 0.002 0.003 0.008 0.236 0.179 0.229
6 11.219 0.476 0.209 1.977 1.980 1.974 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.237 0.172 0.220
13 11.213 0.350 0.242 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.245 0.243 0.223
15 11.230 0.397 0.216 1.982 1.975 1.977 1.983 1.973 0.003
0.007 0.007 0.004 0.005 0.236 0.240 0.225
17 11.218 0.373 0.226 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.244 0.243 0.219
19 11.206 0.397 0.213 1.982 1.974 1.975 1.981 1.975 0.004
0.007 0.007 0.006 0.006 0.224 0.236 0.218
21 11.213 0.351 0.241 1.983 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.243 0.221
23 11.209 0.348 0.270 1.983 1.974 1.964 1.975 1.976 0.004
0.007 0.006 0.007 0.006 0.223 0.234 0.230
25 11.185 0.360 0.230 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.223
26 11.204 0.379 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 0.229
27 11.206 0.381 0.220 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.229
28 11.206 0.387 0.216 1.981 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.226 0.227
29 11.194 0.371 0.225 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.226
30 11.209 0.388 0.219 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.237 0.224 0.229
37 11.203 0.389 0.211 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
39 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.231 0.226
41 11.202 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.226
43 11.190 0.377 0.217 1.982 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.230 0.226
45 11.198 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.230 0.223
47 11.197 0.386 0.212 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.224 0.232 0.226
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 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 11.173 0.331 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.169 0.325 0.245 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
53 11.174 0.333 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.174 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 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 11.154 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 0.229
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.155 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 0.229
69 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
71 11.154 0.307 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.339 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 0.243 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 6.780 1.885 -0.046 1.683 1.870 1.661 -0.082 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.777 1.889 -0.048 1.704 1.843 1.654 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.755 1.841 -0.031 1.752 1.749 1.700 -0.098 -0.095 -0.090
0.007 0.004 0.004 0.006 0.005
10 6.773 1.895 -0.053 1.707 1.864 1.627 -0.085 -0.132 -0.080
0.008 0.005 0.006 0.006 0.005
11 6.729 1.896 -0.048 1.688 1.771 1.660 -0.083 -0.108 -0.076
0.007 0.005 0.006 0.006 0.005
12 6.777 1.887 -0.047 1.706 1.841 1.653 -0.083 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.820 1.874 -0.052 1.735 1.727 1.815 -0.097 -0.101 -0.116
0.008 0.007 0.006 0.008 0.006
16 6.814 1.871 -0.050 1.724 1.755 1.788 -0.095 -0.104 -0.111
0.008 0.007 0.005 0.008 0.007
18 6.811 1.872 -0.050 1.730 1.739 1.791 -0.094 -0.100 -0.112
0.008 0.006 0.005 0.008 0.007
20 6.788 1.870 -0.046 1.727 1.744 1.760 -0.093 -0.102 -0.105
0.007 0.006 0.005 0.008 0.007
22 6.822 1.874 -0.052 1.733 1.728 1.818 -0.096 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.770 1.875 -0.048 1.728 1.733 1.742 -0.094 -0.099 -0.101
0.007 0.006 0.005 0.007 0.007
31 6.809 1.863 -0.045 1.768 1.743 1.758 -0.104 -0.104 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.761 1.727 1.766 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.800 1.862 -0.043 1.765 1.740 1.752 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.806 1.863 -0.044 1.769 1.724 1.772 -0.105 -0.101 -0.105
0.007 0.006 0.006 0.008 0.005
35 6.808 1.863 -0.044 1.765 1.743 1.760 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.825 1.861 -0.046 1.784 1.724 1.785 -0.110 -0.098 -0.110
0.008 0.006 0.006 0.008 0.006
38 6.824 1.861 -0.045 1.759 1.757 1.773 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.816 1.858 -0.043 1.755 1.757 1.767 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
42 6.822 1.861 -0.045 1.759 1.756 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.826 1.860 -0.045 1.760 1.760 1.773 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.820 1.859 -0.044 1.751 1.757 1.775 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.817 1.858 -0.043 1.756 1.757 1.768 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.831 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
57 6.831 1.858 -0.045 1.768 1.758 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.835 1.858 -0.045 1.771 1.752 1.785 -0.106 -0.106 -0.109
0.008 0.007 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 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
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 6.842 1.859 -0.048 1.766 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 1.767 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 1.812 -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 -0.107 -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 -0.084 -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 2.667 1.602 0.009 0.187 0.328 0.252 0.019 0.014 0.027
0.037 0.042 0.059 0.046 0.045
mulliken: Qtot = 867.000
cgvc: Finished line minimization 37. Mean atomic displacement = 0.0403
* Maximum dynamic memory allocated = 952 MB
siesta: ==============================
Begin CG move = 96
==============================
outcoor: Atomic coordinates (fractional):
1.00545669 0.66068323 0.37380234 1 1 Zn
0.50767954 0.66152613 0.37729808 1 2 Zn
1.02547484 0.32805434 0.38221796 1 3 Zn
0.46847230 0.32800821 0.38026582 1 4 Zn
1.00555828 0.99510217 0.37447857 1 5 Zn
0.51022862 0.99455472 0.37741629 1 6 Zn
0.68844497 0.65977661 0.38714600 2 7 O
0.18481515 0.66302768 0.38709821 2 8 O
0.66825380 0.32289593 0.38999373 2 9 O
0.21347062 0.32772398 0.38467556 2 10 O
0.69279385 1.01085199 0.39074031 2 11 O
0.18428046 0.99350488 0.38713284 2 12 O
0.23912508 0.15198081 0.35219537 1 13 Zn
0.43574686 0.15612563 0.34922166 2 14 O
0.73650514 0.83105258 0.35611810 1 15 Zn
0.92977615 0.82894228 0.34895074 2 16 O
0.23646907 0.82832984 0.35364946 1 17 Zn
0.43288268 0.83011524 0.35243914 2 18 O
0.73801290 0.49308249 0.35389999 1 19 Zn
0.93393413 0.48545450 0.35236512 2 20 O
0.23712994 0.50388396 0.35216107 1 21 Zn
0.43426443 0.49838628 0.34935212 2 22 O
0.73623481 0.15862255 0.34711776 1 23 Zn
0.93225785 0.16994671 0.35215018 2 24 O
0.49220211 0.16239026 0.28340030 1 25 Zn
0.99355237 0.82803868 0.28333127 1 26 Zn
0.49201175 0.82821190 0.28645371 1 27 Zn
0.99253581 0.49483731 0.28499811 1 28 Zn
0.49484121 0.49398813 0.28385871 1 29 Zn
0.99375234 0.16179085 0.28430243 1 30 Zn
0.18508297 0.15991094 0.28675007 2 31 O
0.68450984 0.83062300 0.28935585 2 32 O
0.18695586 0.82830020 0.28693387 2 33 O
0.68760842 0.49330149 0.28832478 2 34 O
0.18503363 0.49706597 0.28661937 2 35 O
0.68509134 0.16299494 0.28496200 2 36 O
0.24360068 0.99451419 0.25177159 1 37 Zn
0.43676493 0.99384294 0.25250883 2 38 O
0.73581110 0.66287624 0.25246890 1 39 Zn
0.93041086 0.66087839 0.25219414 2 40 O
0.24378600 0.66212016 0.25180892 1 41 Zn
0.43728452 0.66261848 0.25267622 2 42 O
0.74404878 0.33028714 0.25139127 1 43 Zn
0.93513180 0.32809788 0.25219236 2 44 O
0.23771273 0.32841768 0.25210648 1 45 Zn
0.43184911 0.32860702 0.25212016 2 46 O
0.73654446 0.99217388 0.25161827 1 47 Zn
0.93088386 0.99575689 0.25213127 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
0.77973534 0.23826206 0.42895245 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 0.3787 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000183 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9908 -92230.7894 -92230.7977 0.0915 -3.5095
Dipole moment in unit cell = 0.0000 0.0000 4.5499 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002193 Ry/Bohr/e
siesta: 2 -92231.4916 -92230.8207 -92230.8290 0.1296 -3.7791
Dipole moment in unit cell = 0.0000 0.0000 1.3448 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000648 Ry/Bohr/e
siesta: 3 -92230.9717 -92230.8279 -92230.8385 0.0280 -3.5360
Dipole moment in unit cell = 0.0000 0.0000 1.4014 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000675 Ry/Bohr/e
siesta: 4 -92230.9737 -92230.8288 -92230.8369 0.0276 -3.5387
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: 5 -92230.9659 -92230.8803 -92230.8884 0.0228 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.6397 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 6 -92230.9664 -92230.8928 -92230.9009 0.0208 -3.5021
Dipole moment in unit cell = 0.0000 0.0000 0.7586 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e
siesta: 7 -92230.9589 -92230.9063 -92230.9145 0.0114 -3.5088
Dipole moment in unit cell = 0.0000 0.0000 0.7795 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e
siesta: 8 -92230.9581 -92230.9330 -92230.9412 0.0102 -3.5150
Dipole moment in unit cell = 0.0000 0.0000 0.7414 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e
siesta: 9 -92230.9559 -92230.9434 -92230.9516 0.0058 -3.5122
Dipole moment in unit cell = 0.0000 0.0000 0.7434 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e
siesta: 10 -92230.9557 -92230.9472 -92230.9554 0.0020 -3.5129
Dipole moment in unit cell = 0.0000 0.0000 0.7534 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 11 -92230.9555 -92230.9506 -92230.9588 0.0007 -3.5142
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: 12 -92230.9555 -92230.9507 -92230.9589 0.0007 -3.5141
Dipole moment in unit cell = 0.0000 0.0000 0.7536 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 13 -92230.9555 -92230.9529 -92230.9611 0.0003 -3.5128
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: E_KS(eV) = -92230.9531
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.424626 -4.503106 -1.223957
----------------------------------------
Max 1.387217
Res 0.350481 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.403989 constrained
Stress-tensor-Voigt (kbar): -20.82 -31.21 -15.78 -0.16 -0.26 1.36
(Free)E + p*V (eV/cell) -92188.0737
Target enthalpy (eV/cell) -92230.9613
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 0.473 0.211 1.978 1.981 1.971 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.236 0.179 0.227
2 11.214 0.465 0.211 1.979 1.980 1.973 1.980 1.971 0.007
0.004 0.002 0.003 0.008 0.232 0.176 0.224
3 11.306 0.518 0.208 1.977 1.980 1.975 1.972 1.968 0.008
0.005 0.004 0.007 0.009 0.226 0.204 0.245
4 11.197 0.493 0.181 1.981 1.974 1.978 1.987 1.975 0.007
0.006 0.003 0.002 0.009 0.232 0.157 0.214
5 11.232 0.461 0.220 1.978 1.980 1.971 1.978 1.970 0.008
0.004 0.002 0.003 0.009 0.237 0.180 0.230
6 11.219 0.477 0.209 1.977 1.980 1.974 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.238 0.170 0.219
13 11.212 0.353 0.239 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.242 0.222
15 11.230 0.402 0.213 1.982 1.975 1.977 1.983 1.973 0.003
0.007 0.007 0.004 0.006 0.234 0.239 0.225
17 11.216 0.372 0.226 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.243 0.219
19 11.202 0.394 0.212 1.982 1.974 1.976 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.224 0.235 0.218
21 11.210 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 0.243 0.221
23 11.206 0.342 0.277 1.983 1.974 1.963 1.974 1.977 0.004
0.007 0.006 0.007 0.006 0.223 0.231 0.232
25 11.183 0.357 0.231 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.222
26 11.207 0.383 0.218 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.204 0.378 0.221 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.229
28 11.207 0.391 0.214 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.235 0.226 0.227
29 11.196 0.375 0.223 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.208 0.387 0.219 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.236 0.224 0.229
37 11.202 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.232 0.225
39 11.208 0.408 0.200 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.226
41 11.202 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.186 0.368 0.222 1.982 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.230 0.226
45 11.195 0.386 0.212 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.229 0.224
47 11.193 0.378 0.216 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.226
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.228 0.224
51 11.173 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.170 0.327 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 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 0.235 0.228 0.225
54 11.173 0.334 0.240 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 0.229
63 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 0.227 0.228 0.230
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.230
69 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 0.229 0.228 0.229
71 11.153 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.339 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 0.243 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 1.980 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 0.192 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 11.210 0.481 0.191 1.981 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 6.784 1.882 -0.046 1.680 1.878 1.662 -0.083 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.779 1.888 -0.048 1.705 1.844 1.654 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.748 1.837 -0.029 1.750 1.743 1.700 -0.097 -0.092 -0.089
0.007 0.004 0.004 0.006 0.005
10 6.770 1.894 -0.052 1.706 1.861 1.628 -0.084 -0.131 -0.081
0.008 0.005 0.006 0.006 0.005
11 6.722 1.891 -0.047 1.688 1.759 1.663 -0.084 -0.103 -0.075
0.007 0.005 0.006 0.006 0.005
12 6.780 1.887 -0.047 1.708 1.843 1.654 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.819 1.874 -0.052 1.736 1.726 1.813 -0.097 -0.101 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.811 1.871 -0.050 1.724 1.754 1.785 -0.096 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.807 1.873 -0.050 1.729 1.738 1.787 -0.094 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.786 1.871 -0.046 1.730 1.738 1.760 -0.094 -0.101 -0.105
0.007 0.006 0.005 0.008 0.007
22 6.819 1.875 -0.052 1.731 1.726 1.817 -0.096 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.761 1.878 -0.049 1.731 1.725 1.734 -0.095 -0.097 -0.099
0.007 0.006 0.005 0.007 0.007
31 6.810 1.863 -0.045 1.768 1.745 1.757 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.763 1.724 1.767 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.801 1.862 -0.043 1.765 1.740 1.753 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.806 1.863 -0.044 1.769 1.727 1.769 -0.105 -0.102 -0.105
0.007 0.006 0.006 0.008 0.005
35 6.809 1.863 -0.045 1.766 1.743 1.760 -0.104 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.826 1.861 -0.046 1.784 1.727 1.785 -0.110 -0.098 -0.110
0.008 0.006 0.006 0.008 0.006
38 6.824 1.860 -0.045 1.759 1.756 1.775 -0.102 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.813 1.858 -0.042 1.755 1.753 1.767 -0.101 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
42 6.821 1.861 -0.045 1.758 1.755 1.773 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.827 1.860 -0.045 1.763 1.760 1.772 -0.103 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.822 1.859 -0.044 1.755 1.759 1.773 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.814 1.858 -0.043 1.755 1.754 1.769 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.769 1.749 1.785 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.834 1.858 -0.045 1.770 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.836 1.858 -0.046 1.771 1.754 1.785 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -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 6.842 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 6.843 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
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 1.812 -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 -0.107 -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 -0.084 -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 2.692 1.565 0.009 0.198 0.332 0.273 0.020 0.017 0.032
0.043 0.042 0.060 0.048 0.051
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 954 MB
siesta: ==============================
Begin CG move = 97
==============================
outcoor: Atomic coordinates (fractional):
1.00542777 0.66075680 0.37380492 1 1 Zn
0.50761481 0.66154737 0.37727730 1 2 Zn
1.02551154 0.32801165 0.38201339 1 3 Zn
0.46840283 0.32800826 0.38026137 1 4 Zn
1.00550177 0.99510236 0.37446785 1 5 Zn
0.51014382 0.99454560 0.37741183 1 6 Zn
0.68847861 0.65984440 0.38719654 2 7 O
0.18481376 0.66303912 0.38710454 2 8 O
0.66819855 0.32309332 0.39004211 2 9 O
0.21339500 0.32771682 0.38466516 2 10 O
0.69267865 1.01066547 0.39075309 2 11 O
0.18428433 0.99350380 0.38713467 2 12 O
0.23909777 0.15198812 0.35218417 1 13 Zn
0.43572151 0.15616054 0.34922024 2 14 O
0.73650877 0.83106345 0.35611778 1 15 Zn
0.92977200 0.82891372 0.34894581 2 16 O
0.23644821 0.82833508 0.35364276 1 17 Zn
0.43289076 0.83002890 0.35242838 2 18 O
0.73799614 0.49330680 0.35387219 1 19 Zn
0.93395188 0.48550018 0.35234095 2 20 O
0.23717005 0.50388977 0.35216025 1 21 Zn
0.43428423 0.49840174 0.34934682 2 22 O
0.73619064 0.15871874 0.34721259 1 23 Zn
0.93222884 0.16992113 0.35213783 2 24 O
0.49223028 0.16239247 0.28341063 1 25 Zn
0.99354322 0.82804993 0.28332523 1 26 Zn
0.49200822 0.82822632 0.28645193 1 27 Zn
0.99251118 0.49490400 0.28494592 1 28 Zn
0.49477523 0.49399076 0.28385273 1 29 Zn
0.99369784 0.16169862 0.28428227 1 30 Zn
0.18507334 0.15992816 0.28675253 2 31 O
0.68451417 0.83056681 0.28936821 2 32 O
0.18693850 0.82829935 0.28693750 2 33 O
0.68761050 0.49328305 0.28833095 2 34 O
0.18500430 0.49705755 0.28661275 2 35 O
0.68513274 0.16303554 0.28506168 2 36 O
0.24362102 0.99451915 0.25177352 1 37 Zn
0.43673293 0.99387048 0.25250175 2 38 O
0.73579648 0.66286871 0.25248065 1 39 Zn
0.93033860 0.66091092 0.25219983 2 40 O
0.24381000 0.66211227 0.25180855 1 41 Zn
0.43724589 0.66258367 0.25266610 2 42 O
0.74401155 0.33022134 0.25140038 1 43 Zn
0.93517101 0.32810382 0.25218436 2 44 O
0.23762889 0.32841818 0.25209502 1 45 Zn
0.43192623 0.32861793 0.25212514 2 46 O
0.73651891 0.99224584 0.25164044 1 47 Zn
0.93080101 0.99572200 0.25213315 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
0.77922003 0.23890874 0.42916045 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 0.7982 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9562 -92230.9619 -92230.9701 0.0262 -3.5143
Dipole moment in unit cell = 0.0000 0.0000 0.2338 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000113 Ry/Bohr/e
siesta: 2 -92230.9676 -92230.9555 -92230.9637 0.0172 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.6716 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: 3 -92230.9564 -92230.9606 -92230.9690 0.0196 -3.5119
Dipole moment in unit cell = 0.0000 0.0000 0.6467 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e
siesta: 4 -92230.9567 -92230.9586 -92230.9668 0.0107 -3.5124
Dipole moment in unit cell = 0.0000 0.0000 0.7438 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e
siesta: 5 -92230.9563 -92230.9562 -92230.9644 0.0044 -3.5159
Dipole moment in unit cell = 0.0000 0.0000 0.7428 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e
siesta: 6 -92230.9562 -92230.9560 -92230.9642 0.0015 -3.5137
Dipole moment in unit cell = 0.0000 0.0000 0.7445 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e
siesta: 7 -92230.9561 -92230.9559 -92230.9641 0.0010 -3.5134
Dipole moment in unit cell = 0.0000 0.0000 0.7470 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000360 Ry/Bohr/e
siesta: 8 -92230.9562 -92230.9560 -92230.9642 0.0002 -3.5137
Dipole moment in unit cell = 0.0000 0.0000 0.7472 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000360 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9560
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.434762 -4.505029 -1.296007
----------------------------------------
Max 1.387098
Res 0.349836 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.347562 constrained
Stress-tensor-Voigt (kbar): -20.82 -31.26 -15.79 -0.15 -0.25 1.35
(Free)E + p*V (eV/cell) -92188.0321
Target enthalpy (eV/cell) -92230.9642
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 0.473 0.211 1.978 1.981 1.971 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.236 0.179 0.227
2 11.213 0.464 0.211 1.979 1.980 1.973 1.980 1.971 0.007
0.004 0.002 0.003 0.008 0.232 0.176 0.224
3 11.304 0.516 0.209 1.977 1.980 1.975 1.971 1.968 0.008
0.005 0.004 0.007 0.009 0.227 0.203 0.244
4 11.197 0.493 0.181 1.981 1.974 1.978 1.987 1.975 0.007
0.006 0.003 0.002 0.009 0.232 0.157 0.214
5 11.232 0.461 0.220 1.978 1.980 1.971 1.978 1.970 0.008
0.004 0.002 0.003 0.009 0.237 0.180 0.230
6 11.219 0.477 0.209 1.977 1.980 1.974 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.238 0.170 0.219
13 11.212 0.353 0.239 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.242 0.222
15 11.230 0.401 0.213 1.982 1.975 1.977 1.983 1.973 0.003
0.007 0.007 0.004 0.006 0.234 0.239 0.225
17 11.216 0.372 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 0.219
19 11.202 0.394 0.212 1.982 1.974 1.976 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.224 0.236 0.218
21 11.210 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 0.243 0.221
23 11.207 0.342 0.276 1.983 1.974 1.963 1.974 1.977 0.004
0.007 0.006 0.007 0.006 0.223 0.231 0.231
25 11.183 0.357 0.231 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.222
26 11.207 0.383 0.218 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.226 0.229
27 11.204 0.378 0.221 1.982 1.974 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.229
28 11.207 0.391 0.214 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.235 0.226 0.227
29 11.196 0.374 0.223 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.226
30 11.208 0.387 0.219 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.236 0.224 0.229
37 11.202 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.232 0.225
39 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 0.225 0.231 0.226
41 11.202 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
43 11.186 0.368 0.221 1.982 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.230 0.226
45 11.196 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 0.229 0.223
47 11.193 0.379 0.216 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.226
49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 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 0.234 0.228 0.224
51 11.173 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.170 0.327 0.244 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 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 0.235 0.228 0.225
54 11.173 0.334 0.240 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 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 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.230
69 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 0.229 0.228 0.229
71 11.153 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.339 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 0.243 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 0.192 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 11.210 0.481 0.191 1.981 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 6.783 1.882 -0.046 1.680 1.877 1.662 -0.083 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.779 1.888 -0.048 1.705 1.844 1.654 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.748 1.837 -0.029 1.750 1.744 1.700 -0.097 -0.092 -0.089
0.007 0.004 0.004 0.006 0.005
10 6.771 1.894 -0.052 1.706 1.861 1.628 -0.084 -0.131 -0.081
0.008 0.005 0.006 0.006 0.005
11 6.723 1.892 -0.047 1.688 1.760 1.663 -0.084 -0.103 -0.076
0.007 0.005 0.006 0.006 0.005
12 6.780 1.887 -0.047 1.708 1.842 1.654 -0.084 -0.135 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.819 1.874 -0.052 1.736 1.726 1.813 -0.097 -0.101 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.811 1.871 -0.050 1.724 1.754 1.786 -0.096 -0.104 -0.110
0.008 0.007 0.005 0.008 0.007
18 6.807 1.873 -0.050 1.729 1.738 1.787 -0.094 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.786 1.871 -0.046 1.730 1.738 1.760 -0.094 -0.101 -0.105
0.007 0.006 0.005 0.008 0.007
22 6.819 1.875 -0.052 1.731 1.726 1.817 -0.096 -0.101 -0.117
0.009 0.007 0.006 0.008 0.006
24 6.761 1.878 -0.048 1.731 1.725 1.735 -0.095 -0.097 -0.100
0.007 0.006 0.005 0.007 0.007
31 6.809 1.863 -0.045 1.768 1.745 1.757 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.763 1.724 1.767 -0.103 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.801 1.862 -0.043 1.765 1.740 1.753 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.806 1.863 -0.044 1.769 1.727 1.770 -0.105 -0.102 -0.105
0.007 0.006 0.006 0.008 0.005
35 6.809 1.863 -0.045 1.766 1.743 1.760 -0.104 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.826 1.861 -0.046 1.784 1.727 1.785 -0.110 -0.098 -0.110
0.008 0.006 0.006 0.008 0.006
38 6.824 1.860 -0.045 1.759 1.756 1.775 -0.102 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.813 1.858 -0.042 1.755 1.753 1.767 -0.101 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
42 6.821 1.861 -0.045 1.758 1.755 1.773 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.827 1.860 -0.045 1.763 1.760 1.772 -0.103 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.822 1.859 -0.044 1.754 1.759 1.773 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.814 1.858 -0.043 1.755 1.754 1.768 -0.101 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.769 1.749 1.785 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.834 1.858 -0.045 1.770 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.836 1.858 -0.046 1.771 1.754 1.785 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 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 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -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 6.842 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 6.843 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
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 1.816 -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 -0.084 -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 2.690 1.568 0.009 0.198 0.332 0.272 0.020 0.017 0.032
0.043 0.042 0.060 0.047 0.050
mulliken: Qtot = 867.000
cgvc: Finished line minimization 38. Mean atomic displacement = 0.0375
* Maximum dynamic memory allocated = 955 MB
siesta: ==============================
Begin CG move = 98
==============================
outcoor: Atomic coordinates (fractional):
1.00499883 0.66048067 0.37369791 1 1 Zn
0.50680505 0.66139669 0.37716310 1 2 Zn
1.02475491 0.32838766 0.38469894 1 3 Zn
0.46954440 0.32753326 0.38013714 1 4 Zn
1.00514495 0.99545080 0.37457137 1 5 Zn
0.51212707 0.99496155 0.37740758 1 6 Zn
0.68868544 0.65936585 0.38671028 2 7 O
0.18456233 0.66309176 0.38705721 2 8 O
0.66910739 0.31863344 0.38962507 2 9 O
0.21241725 0.32784214 0.38509432 2 10 O
0.69536458 1.01373731 0.39062576 2 11 O
0.18470106 0.99359100 0.38717924 2 12 O
0.23926017 0.15205302 0.35233845 1 13 Zn
0.43614107 0.15596306 0.34929202 2 14 O
0.73666465 0.83006306 0.35608940 1 15 Zn
0.92942704 0.82917977 0.34923629 2 16 O
0.23612144 0.82821449 0.35367542 1 17 Zn
0.43337277 0.83060441 0.35255096 2 18 O
0.73750215 0.49235338 0.35429452 1 19 Zn
0.93415321 0.48424139 0.35275721 2 20 O
0.23638660 0.50350368 0.35215177 1 21 Zn
0.43414719 0.49864848 0.34953432 2 22 O
0.73616793 0.15827672 0.34507818 1 23 Zn
0.93238289 0.17057030 0.35209597 2 24 O
0.49176298 0.16257764 0.28328501 1 25 Zn
0.99430927 0.82810689 0.28321551 1 26 Zn
0.49239371 0.82809854 0.28646035 1 27 Zn
0.99293705 0.49422566 0.28616731 1 28 Zn
0.49514858 0.49403669 0.28386578 1 29 Zn
0.99435954 0.16231971 0.28465974 1 30 Zn
0.18576453 0.15999757 0.28669238 2 31 O
0.68469900 0.83090540 0.28948171 2 32 O
0.18699052 0.82844284 0.28698606 2 33 O
0.68749677 0.49330511 0.28835862 2 34 O
0.18528645 0.49676183 0.28669851 2 35 O
0.68414315 0.16272603 0.28365740 2 36 O
0.24343063 0.99426476 0.25173513 1 37 Zn
0.43674728 0.99296155 0.25242509 2 38 O
0.73596773 0.66273485 0.25237294 1 39 Zn
0.93145819 0.66018580 0.25220086 2 40 O
0.24348520 0.66212659 0.25175434 1 41 Zn
0.43754994 0.66312557 0.25267590 2 42 O
0.74440818 0.33122479 0.25139059 1 43 Zn
0.93541319 0.32844088 0.25236004 2 44 O
0.23721026 0.32851681 0.25220877 1 45 Zn
0.43111763 0.32878529 0.25188814 2 46 O
0.73681659 0.99136038 0.25142974 1 47 Zn
0.93222720 0.99632985 0.25224365 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
0.78482210 0.23016696 0.42660341 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 0.2423 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 -92231.0526 -92230.8750 -92230.8833 0.1220 -3.5220
Dipole moment in unit cell = 0.0000 0.0000 5.6400 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002718 Ry/Bohr/e
siesta: 2 -92231.9139 -92230.8057 -92230.8140 0.2160 -3.8266
Dipole moment in unit cell = 0.0000 0.0000 0.9413 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e
siesta: 3 -92231.0214 -92230.8934 -92230.9221 0.0701 -3.5261
Dipole moment in unit cell = 0.0000 0.0000 1.0332 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000498 Ry/Bohr/e
siesta: 4 -92231.0202 -92230.8968 -92230.9048 0.0611 -3.5272
Dipole moment in unit cell = 0.0000 0.0000 0.9294 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e
siesta: 5 -92231.0161 -92230.9368 -92230.9448 0.0225 -3.4996
Dipole moment in unit cell = 0.0000 0.0000 0.7417 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e
siesta: 6 -92231.0191 -92230.9465 -92230.9546 0.0230 -3.4912
Dipole moment in unit cell = 0.0000 0.0000 0.9631 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e
siesta: 7 -92231.0111 -92230.9695 -92230.9777 0.0166 -3.5138
Dipole moment in unit cell = 0.0000 0.0000 0.8001 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 8 -92231.0112 -92230.9834 -92230.9915 0.0132 -3.5158
Dipole moment in unit cell = 0.0000 0.0000 0.7368 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e
siesta: 9 -92231.0090 -92230.9930 -92231.0011 0.0051 -3.5132
Dipole moment in unit cell = 0.0000 0.0000 0.7394 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000356 Ry/Bohr/e
siesta: 10 -92231.0088 -92230.9978 -92231.0059 0.0019 -3.5130
Dipole moment in unit cell = 0.0000 0.0000 0.7532 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 11 -92231.0085 -92231.0018 -92231.0100 0.0012 -3.5128
Dipole moment in unit cell = 0.0000 0.0000 0.7524 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 12 -92231.0085 -92231.0021 -92231.0102 0.0010 -3.5131
Dipole moment in unit cell = 0.0000 0.0000 0.7574 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e
siesta: 13 -92231.0085 -92231.0050 -92231.0131 0.0004 -3.5118
Dipole moment in unit cell = 0.0000 0.0000 0.7570 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e
siesta: E_KS(eV) = -92231.0050
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.737008 -4.457300 -0.912574
----------------------------------------
Max 1.386754
Res 0.350037 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.285653 constrained
Stress-tensor-Voigt (kbar): -20.30 -30.86 -15.98 -0.11 -0.26 1.49
(Free)E + p*V (eV/cell) -92188.5461
Target enthalpy (eV/cell) -92231.0132
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 0.474 0.211 1.978 1.982 1.971 1.981 1.971 0.007
0.003 0.002 0.002 0.008 0.236 0.179 0.227
2 11.213 0.464 0.211 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.003 0.008 0.233 0.175 0.224
3 11.316 0.529 0.203 1.978 1.979 1.976 1.972 1.968 0.008
0.005 0.004 0.007 0.008 0.222 0.210 0.247
4 11.198 0.495 0.181 1.981 1.974 1.978 1.987 1.975 0.007
0.006 0.003 0.002 0.009 0.232 0.156 0.214
5 11.235 0.463 0.220 1.977 1.980 1.972 1.978 1.970 0.008
0.004 0.002 0.003 0.009 0.238 0.180 0.232
6 11.222 0.483 0.207 1.976 1.980 1.975 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.238 0.168 0.218
13 11.212 0.358 0.235 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.242 0.221
15 11.230 0.401 0.214 1.982 1.975 1.977 1.983 1.973 0.003
0.007 0.007 0.004 0.006 0.233 0.239 0.226
17 11.216 0.373 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 0.218
19 11.204 0.398 0.210 1.982 1.974 1.976 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.225 0.235 0.218
21 11.211 0.352 0.240 1.983 1.973 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.244 0.243 0.220
23 11.204 0.342 0.280 1.984 1.974 1.962 1.974 1.977 0.004
0.008 0.006 0.007 0.006 0.223 0.226 0.232
25 11.184 0.358 0.230 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.221
26 11.210 0.387 0.216 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
27 11.204 0.376 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.227 0.228
28 11.208 0.391 0.213 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.227 0.227
29 11.200 0.380 0.221 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.225 0.226
30 11.209 0.385 0.220 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.237 0.224 0.230
37 11.200 0.387 0.212 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.212 0.413 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.231 0.226
41 11.202 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.225
43 11.183 0.363 0.224 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.230 0.227
45 11.192 0.381 0.214 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.229 0.223
47 11.191 0.375 0.219 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.232 0.226
49 11.171 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.172 0.335 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
51 11.173 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 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 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.173 0.334 0.240 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 0.229
63 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 0.227 0.228 0.230
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.230
69 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 0.229 0.228 0.229
71 11.152 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 1.980 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 0.480 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 11.210 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 6.785 1.880 -0.046 1.674 1.883 1.667 -0.082 -0.141 -0.081
0.008 0.006 0.006 0.006 0.005
8 6.779 1.889 -0.048 1.704 1.844 1.654 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.743 1.834 -0.028 1.750 1.739 1.698 -0.097 -0.091 -0.089
0.007 0.004 0.004 0.006 0.005
10 6.770 1.893 -0.051 1.706 1.857 1.631 -0.084 -0.130 -0.082
0.008 0.005 0.006 0.006 0.005
11 6.713 1.886 -0.044 1.691 1.745 1.662 -0.084 -0.098 -0.074
0.007 0.005 0.006 0.006 0.005
12 6.779 1.887 -0.047 1.707 1.842 1.654 -0.084 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.818 1.874 -0.052 1.735 1.726 1.812 -0.097 -0.100 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.810 1.871 -0.049 1.723 1.757 1.784 -0.095 -0.104 -0.109
0.008 0.006 0.005 0.008 0.007
18 6.804 1.873 -0.049 1.726 1.737 1.785 -0.093 -0.099 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.785 1.872 -0.046 1.732 1.732 1.762 -0.094 -0.100 -0.105
0.007 0.006 0.005 0.008 0.007
22 6.818 1.875 -0.051 1.728 1.726 1.817 -0.095 -0.100 -0.117
0.009 0.006 0.006 0.008 0.006
24 6.756 1.881 -0.050 1.733 1.718 1.731 -0.096 -0.096 -0.099
0.007 0.006 0.006 0.007 0.007
31 6.810 1.863 -0.045 1.768 1.745 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.764 1.722 1.768 -0.104 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.862 -0.043 1.767 1.740 1.754 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.805 1.863 -0.044 1.768 1.728 1.768 -0.105 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.811 1.863 -0.045 1.767 1.743 1.762 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.832 1.861 -0.047 1.787 1.729 1.787 -0.112 -0.098 -0.110
0.008 0.006 0.006 0.008 0.006
38 6.823 1.860 -0.045 1.759 1.755 1.775 -0.102 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.808 1.859 -0.042 1.755 1.748 1.765 -0.101 -0.103 -0.106
0.007 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.044 1.757 1.754 1.773 -0.101 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.826 1.860 -0.045 1.765 1.758 1.769 -0.104 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.821 1.859 -0.044 1.755 1.758 1.773 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.813 1.858 -0.042 1.753 1.752 1.769 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
55 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
56 6.832 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 6.832 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
58 6.834 1.857 -0.045 1.770 1.757 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.837 1.858 -0.046 1.772 1.754 1.785 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 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 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
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 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 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
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 1.875 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 -0.084 -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 2.699 1.520 0.009 0.208 0.337 0.288 0.022 0.018 0.038
0.049 0.044 0.062 0.049 0.056
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 957 MB
siesta: ==============================
Begin CG move = 99
==============================
outcoor: Atomic coordinates (fractional):
1.00449526 0.66015649 0.37357229 1 1 Zn
0.50585440 0.66121979 0.37702904 1 2 Zn
1.02386664 0.32882909 0.38785173 1 3 Zn
0.47088459 0.32697561 0.37999129 1 4 Zn
1.00472605 0.99585987 0.37469290 1 5 Zn
0.51445539 0.99544987 0.37740259 1 6 Zn
0.68892826 0.65880404 0.38613942 2 7 O
0.18426717 0.66315357 0.38700165 2 8 O
0.67017437 0.31339760 0.38913546 2 9 O
0.21126940 0.32798926 0.38559814 2 10 O
0.69851783 1.01734359 0.39047628 2 11 O
0.18519029 0.99369337 0.38723156 2 12 O
0.23945083 0.15212922 0.35251958 1 13 Zn
0.43663362 0.15573122 0.34937629 2 14 O
0.73684764 0.82888862 0.35605609 1 15 Zn
0.92902207 0.82949212 0.34957732 2 16 O
0.23573781 0.82807292 0.35371376 1 17 Zn
0.43393863 0.83128005 0.35269487 2 18 O
0.73692220 0.49123409 0.35479032 1 19 Zn
0.93438957 0.48276359 0.35324590 2 20 O
0.23546685 0.50305043 0.35214180 1 21 Zn
0.43398630 0.49893815 0.34975445 2 22 O
0.73614127 0.15775779 0.34257241 1 23 Zn
0.93256375 0.17133240 0.35204682 2 24 O
0.49121438 0.16279504 0.28313753 1 25 Zn
0.99520860 0.82817377 0.28308669 1 26 Zn
0.49284628 0.82794851 0.28647023 1 27 Zn
0.99343702 0.49342930 0.28760121 1 28 Zn
0.49558689 0.49409062 0.28388111 1 29 Zn
0.99513638 0.16304886 0.28510288 1 30 Zn
0.18657597 0.16007904 0.28662177 2 31 O
0.68491599 0.83130289 0.28961495 2 32 O
0.18705159 0.82861130 0.28704306 2 33 O
0.68736324 0.49333100 0.28839110 2 34 O
0.18561769 0.49641466 0.28679919 2 35 O
0.68298139 0.16236267 0.28200881 2 36 O
0.24320712 0.99396611 0.25169006 1 37 Zn
0.43676413 0.99189448 0.25233510 2 38 O
0.73616877 0.66257770 0.25224647 1 39 Zn
0.93277256 0.65933451 0.25220207 2 40 O
0.24310389 0.66214340 0.25169069 1 41 Zn
0.43790689 0.66376175 0.25268742 2 42 O
0.74487382 0.33240282 0.25137909 1 43 Zn
0.93569750 0.32883658 0.25256629 2 44 O
0.23671879 0.32863260 0.25234231 1 45 Zn
0.43016836 0.32898176 0.25160990 2 46 O
0.73716607 0.99032086 0.25118239 1 47 Zn
0.93390151 0.99704347 0.25237338 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
0.79139884 0.21990423 0.42360148 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)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.2353 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000113 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.0650 -92230.8512 -92230.8593 0.1716 -3.5236
Dipole moment in unit cell = 0.0000 0.0000 5.7140 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002754 Ry/Bohr/e
siesta: 2 -92232.0682 -92230.7490 -92230.7571 0.2933 -3.8268
Dipole moment in unit cell = 0.0000 0.0000 1.0570 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000509 Ry/Bohr/e
siesta: 3 -92231.0182 -92230.8757 -92230.9047 0.0902 -3.5267
Dipole moment in unit cell = 0.0000 0.0000 1.1631 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000561 Ry/Bohr/e
siesta: 4 -92231.0168 -92230.8797 -92230.8876 0.0762 -3.5276
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: 5 -92231.0119 -92230.9162 -92230.9242 0.0269 -3.4941
Dipole moment in unit cell = 0.0000 0.0000 0.7296 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e
siesta: 6 -92231.0152 -92230.9258 -92230.9338 0.0263 -3.4849
Dipole moment in unit cell = 0.0000 0.0000 1.0064 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000485 Ry/Bohr/e
siesta: 7 -92231.0056 -92230.9475 -92230.9556 0.0202 -3.5086
Dipole moment in unit cell = 0.0000 0.0000 0.8312 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e
siesta: 8 -92231.0056 -92230.9680 -92230.9760 0.0161 -3.5147
Dipole moment in unit cell = 0.0000 0.0000 0.7701 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e
siesta: 9 -92231.0023 -92230.9778 -92230.9858 0.0080 -3.5120
Dipole moment in unit cell = 0.0000 0.0000 0.7502 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e
siesta: 10 -92231.0016 -92230.9860 -92230.9940 0.0021 -3.5107
Dipole moment in unit cell = 0.0000 0.0000 0.7700 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e
siesta: 11 -92231.0013 -92230.9915 -92230.9995 0.0015 -3.5104
Dipole moment in unit cell = 0.0000 0.0000 0.7679 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e
siesta: 12 -92231.0013 -92230.9922 -92231.0003 0.0011 -3.5106
Dipole moment in unit cell = 0.0000 0.0000 0.7714 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000372 Ry/Bohr/e
siesta: 13 -92231.0013 -92230.9960 -92231.0040 0.0005 -3.5091
Dipole moment in unit cell = 0.0000 0.0000 0.7716 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000372 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9963
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.804489 -4.437032 -0.846030
----------------------------------------
Max 1.386297
Res 0.359452 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.449370 constrained
Stress-tensor-Voigt (kbar): -19.56 -30.40 -16.12 -0.06 -0.27 1.64
(Free)E + p*V (eV/cell) -92189.2144
Target enthalpy (eV/cell) -92231.0044
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 0.475 0.212 1.978 1.982 1.971 1.981 1.971 0.007
0.003 0.001 0.002 0.009 0.237 0.179 0.228
2 11.212 0.465 0.210 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.224
3 11.335 0.550 0.196 1.978 1.979 1.977 1.974 1.967 0.008
0.005 0.004 0.007 0.008 0.215 0.217 0.250
4 11.200 0.498 0.180 1.981 1.974 1.978 1.987 1.974 0.007
0.006 0.003 0.002 0.009 0.232 0.156 0.214
5 11.239 0.464 0.220 1.977 1.979 1.972 1.977 1.970 0.008
0.005 0.002 0.004 0.009 0.239 0.181 0.233
6 11.225 0.491 0.205 1.976 1.980 1.975 1.977 1.974 0.007
0.004 0.002 0.003 0.009 0.239 0.166 0.217
13 11.213 0.364 0.232 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.242 0.220
15 11.229 0.401 0.214 1.981 1.975 1.976 1.983 1.972 0.003
0.007 0.007 0.004 0.006 0.231 0.239 0.228
17 11.216 0.374 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 0.218
19 11.207 0.404 0.207 1.981 1.974 1.977 1.982 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.234 0.217
21 11.211 0.355 0.238 1.984 1.972 1.976 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.244 0.242 0.220
23 11.202 0.344 0.283 1.984 1.974 1.961 1.973 1.978 0.003
0.008 0.006 0.006 0.006 0.223 0.220 0.232
25 11.185 0.360 0.230 1.980 1.974 1.977 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.220
26 11.215 0.392 0.214 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.240 0.225 0.230
27 11.203 0.375 0.224 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.227 0.228
28 11.209 0.391 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.229 0.226
29 11.205 0.386 0.218 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.225 0.226
30 11.209 0.382 0.222 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.231
37 11.198 0.385 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.216 0.420 0.195 1.984 1.975 1.975 1.981 1.976 0.004
0.007 0.007 0.005 0.006 0.224 0.231 0.227
41 11.202 0.394 0.208 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.224
43 11.181 0.357 0.228 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.230 0.228
45 11.188 0.375 0.217 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.229 0.223
47 11.190 0.371 0.222 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.232 0.226
49 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 0.224
50 11.171 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 0.229 0.224
51 11.173 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.170 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 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 0.235 0.228 0.225
54 11.173 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 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 0.229 0.227 0.229
63 11.156 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 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.230
69 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
71 11.151 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
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 11.193 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 1.980 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 0.480 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 6.788 1.879 -0.046 1.667 1.889 1.674 -0.080 -0.142 -0.082
0.008 0.006 0.006 0.006 0.005
8 6.778 1.889 -0.048 1.704 1.844 1.654 -0.083 -0.136 -0.078
0.007 0.006 0.007 0.007 0.005
9 6.733 1.830 -0.025 1.749 1.734 1.693 -0.096 -0.090 -0.087
0.007 0.004 0.004 0.006 0.005
10 6.769 1.891 -0.050 1.706 1.852 1.638 -0.084 -0.129 -0.083
0.008 0.005 0.006 0.006 0.005
11 6.702 1.878 -0.040 1.697 1.731 1.660 -0.086 -0.094 -0.073
0.007 0.005 0.006 0.006 0.005
12 6.777 1.887 -0.047 1.706 1.840 1.654 -0.083 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.817 1.875 -0.052 1.735 1.725 1.810 -0.097 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
16 6.809 1.871 -0.049 1.721 1.759 1.781 -0.094 -0.105 -0.108
0.008 0.006 0.005 0.008 0.007
18 6.799 1.874 -0.049 1.723 1.735 1.782 -0.092 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.784 1.874 -0.047 1.734 1.724 1.764 -0.095 -0.098 -0.106
0.007 0.006 0.005 0.008 0.007
22 6.815 1.875 -0.051 1.725 1.725 1.817 -0.094 -0.100 -0.117
0.009 0.006 0.006 0.008 0.006
24 6.749 1.884 -0.051 1.736 1.710 1.726 -0.097 -0.094 -0.098
0.007 0.006 0.006 0.007 0.007
31 6.811 1.863 -0.045 1.767 1.746 1.759 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.797 1.863 -0.043 1.765 1.720 1.768 -0.104 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.804 1.862 -0.044 1.769 1.741 1.754 -0.104 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.804 1.864 -0.044 1.767 1.729 1.766 -0.104 -0.103 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.813 1.863 -0.045 1.768 1.743 1.764 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.838 1.862 -0.049 1.790 1.732 1.789 -0.113 -0.098 -0.111
0.009 0.007 0.007 0.008 0.006
38 6.823 1.860 -0.045 1.759 1.754 1.776 -0.102 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.803 1.859 -0.041 1.754 1.743 1.763 -0.101 -0.102 -0.105
0.007 0.006 0.006 0.008 0.006
42 6.819 1.861 -0.044 1.757 1.752 1.773 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.823 1.860 -0.044 1.767 1.756 1.766 -0.104 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
46 6.820 1.859 -0.044 1.755 1.757 1.773 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.811 1.858 -0.042 1.751 1.750 1.770 -0.100 -0.103 -0.107
0.007 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.747 1.785 -0.106 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
57 6.832 1.858 -0.045 1.769 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.834 1.857 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.833 1.857 -0.045 1.768 1.756 1.782 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.838 1.858 -0.046 1.772 1.755 1.785 -0.107 -0.106 -0.110
0.008 0.007 0.007 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 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 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
68 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
70 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
72 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
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 1.875 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 -0.084 -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 2.705 1.454 0.010 0.219 0.345 0.302 0.027 0.019 0.049
0.057 0.046 0.063 0.052 0.061
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 959 MB
siesta: ==============================
Begin CG move = 100
==============================
outcoor: Atomic coordinates (fractional):
1.00496089 0.66045624 0.37368845 1 1 Zn
0.50673342 0.66138336 0.37715300 1 2 Zn
1.02468798 0.32842092 0.38493648 1 3 Zn
0.46964538 0.32749124 0.38012615 1 4 Zn
1.00511339 0.99548162 0.37458053 1 5 Zn
0.51230250 0.99499834 0.37740720 1 6 Zn
0.68870374 0.65932352 0.38666727 2 7 O
0.18454010 0.66309642 0.38705302 2 8 O
0.66918779 0.31823895 0.38958818 2 9 O
0.21233077 0.32785322 0.38513228 2 10 O
0.69560216 1.01400902 0.39061450 2 11 O
0.18473792 0.99359871 0.38718318 2 12 O
0.23927453 0.15205876 0.35235210 1 13 Zn
0.43617818 0.15594559 0.34929837 2 14 O
0.73667843 0.82997457 0.35608689 1 15 Zn
0.92939653 0.82920330 0.34926199 2 16 O
0.23609253 0.82820382 0.35367831 1 17 Zn
0.43341540 0.83065531 0.35256180 2 18 O
0.73745845 0.49226905 0.35433187 1 19 Zn
0.93417102 0.48413005 0.35279403 2 20 O
0.23631730 0.50346953 0.35215101 1 21 Zn
0.43413507 0.49867031 0.34955091 2 22 O
0.73616592 0.15823762 0.34488938 1 23 Zn
0.93239652 0.17062772 0.35209226 2 24 O
0.49172165 0.16259402 0.28327390 1 25 Zn
0.99437703 0.82811193 0.28320580 1 26 Zn
0.49242781 0.82808723 0.28646110 1 27 Zn
0.99297472 0.49416566 0.28627535 1 28 Zn
0.49518161 0.49404075 0.28386694 1 29 Zn
0.99441808 0.16237465 0.28469312 1 30 Zn
0.18582567 0.16000371 0.28668706 2 31 O
0.68471535 0.83093534 0.28949175 2 32 O
0.18699512 0.82845553 0.28699035 2 33 O
0.68748671 0.49330706 0.28836107 2 34 O
0.18531141 0.49673567 0.28670610 2 35 O
0.68405562 0.16269865 0.28353319 2 36 O
0.24341379 0.99424226 0.25173174 1 37 Zn
0.43674855 0.99288115 0.25241831 2 38 O
0.73598288 0.66272301 0.25236341 1 39 Zn
0.93155722 0.66012166 0.25220095 2 40 O
0.24345647 0.66212786 0.25174954 1 41 Zn
0.43757684 0.66317350 0.25267677 2 42 O
0.74444326 0.33131355 0.25138972 1 43 Zn
0.93543461 0.32847069 0.25237558 2 44 O
0.23717323 0.32852553 0.25221883 1 45 Zn
0.43104611 0.32880009 0.25186717 2 46 O
0.73684292 0.99128206 0.25141110 1 47 Zn
0.93235335 0.99638362 0.25225342 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
0.78531762 0.22939372 0.42637723 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 2.0917 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001008 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.1255 -92231.0521 -92231.0602 0.1678 -3.5538
Dipole moment in unit cell = -0.0000 -0.0000 -11.2361 D
Electric field for dipole correction = 0.000000 0.000000 0.005415 Ry/Bohr/e
siesta: 2 -92238.0897 -92230.1451 -92230.1537 1.0957 -4.1145
Dipole moment in unit cell = 0.0000 0.0000 1.3879 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000669 Ry/Bohr/e
siesta: 3 -92231.0586 -92231.0492 -92231.0981 0.1365 -3.5158
Dipole moment in unit cell = 0.0000 0.0000 0.5545 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000267 Ry/Bohr/e
siesta: 4 -92231.0293 -92231.0376 -92231.0456 0.0950 -3.4986
Dipole moment in unit cell = 0.0000 0.0000 0.5780 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e
siesta: 5 -92231.0290 -92231.0379 -92231.0461 0.0957 -3.4988
Dipole moment in unit cell = 0.0000 0.0000 0.9680 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e
siesta: 6 -92231.0213 -92231.0122 -92231.0205 0.0232 -3.5455
Dipole moment in unit cell = 0.0000 0.0000 0.8497 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 7 -92231.0198 -92231.0101 -92231.0181 0.0235 -3.5412
Dipole moment in unit cell = 0.0000 0.0000 0.4373 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000211 Ry/Bohr/e
siesta: 8 -92231.0142 -92230.9947 -92231.0027 0.0158 -3.5112
Dipole moment in unit cell = 0.0000 0.0000 0.7537 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 9 -92231.0121 -92230.9924 -92231.0006 0.0125 -3.5080
Dipole moment in unit cell = 0.0000 0.0000 0.7113 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e
siesta: 10 -92231.0102 -92230.9936 -92231.0016 0.0064 -3.5059
Dipole moment in unit cell = 0.0000 0.0000 0.7918 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000382 Ry/Bohr/e
siesta: 11 -92231.0088 -92230.9950 -92231.0031 0.0035 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.7527 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 12 -92231.0086 -92230.9971 -92231.0052 0.0021 -3.5105
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: 13 -92231.0086 -92230.9997 -92231.0078 0.0018 -3.5111
Dipole moment in unit cell = 0.0000 0.0000 0.7489 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e
siesta: 14 -92231.0085 -92231.0031 -92231.0112 0.0005 -3.5120
Dipole moment in unit cell = 0.0000 0.0000 0.7595 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e
siesta: E_KS(eV) = -92231.0038
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.773891 -4.448143 -0.829077
----------------------------------------
Max 1.386509
Res 0.350253 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.278172 constrained
Stress-tensor-Voigt (kbar): -20.23 -30.83 -15.98 -0.11 -0.26 1.50
(Free)E + p*V (eV/cell) -92188.6106
Target enthalpy (eV/cell) -92231.0119
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 0.474 0.211 1.978 1.982 1.971 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.236 0.179 0.227
2 11.213 0.465 0.210 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.003 0.008 0.233 0.175 0.224
3 11.318 0.531 0.203 1.978 1.979 1.976 1.972 1.968 0.008
0.005 0.004 0.007 0.008 0.221 0.210 0.247
4 11.198 0.495 0.181 1.981 1.974 1.978 1.987 1.975 0.007
0.006 0.003 0.002 0.009 0.232 0.156 0.214
5 11.235 0.463 0.220 1.977 1.980 1.972 1.977 1.970 0.008
0.004 0.002 0.003 0.009 0.238 0.180 0.232
6 11.222 0.484 0.207 1.976 1.980 1.975 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.238 0.168 0.218
13 11.212 0.359 0.235 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.242 0.221
15 11.230 0.401 0.214 1.982 1.975 1.977 1.983 1.973 0.003
0.007 0.007 0.004 0.006 0.233 0.239 0.227
17 11.216 0.373 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 0.218
19 11.204 0.399 0.210 1.982 1.974 1.976 1.981 1.974 0.004
0.007 0.007 0.005 0.006 0.225 0.235 0.218
21 11.211 0.353 0.240 1.983 1.973 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.244 0.243 0.220
23 11.203 0.342 0.280 1.984 1.974 1.962 1.974 1.977 0.004
0.008 0.006 0.007 0.006 0.223 0.225 0.232
25 11.184 0.358 0.230 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.221
26 11.211 0.387 0.216 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.226 0.229
27 11.203 0.376 0.223 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.227 0.228
28 11.208 0.391 0.213 1.982 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.227 0.227
29 11.200 0.380 0.220 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.225 0.226
30 11.209 0.385 0.220 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.237 0.224 0.230
37 11.200 0.387 0.212 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.212 0.414 0.198 1.983 1.975 1.975 1.981 1.976 0.004
0.007 0.007 0.005 0.006 0.225 0.231 0.226
41 11.202 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.183 0.362 0.225 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.230 0.227
45 11.192 0.381 0.214 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.229 0.223
47 11.191 0.375 0.219 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.232 0.226
49 11.171 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
50 11.172 0.335 0.239 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
51 11.173 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.170 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.173 0.334 0.240 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.229 0.228 0.229
63 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 0.227 0.228 0.230
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.230
69 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 0.229 0.228 0.229
71 11.152 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
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 0.338 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 11.210 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 0.480 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 11.210 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 6.785 1.880 -0.046 1.673 1.883 1.668 -0.081 -0.141 -0.081
0.008 0.006 0.006 0.006 0.005
8 6.778 1.889 -0.048 1.704 1.844 1.654 -0.083 -0.136 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.742 1.833 -0.027 1.750 1.739 1.698 -0.097 -0.091 -0.088
0.007 0.004 0.004 0.006 0.005
10 6.770 1.892 -0.051 1.706 1.857 1.632 -0.084 -0.130 -0.082
0.008 0.005 0.006 0.006 0.005
11 6.712 1.886 -0.044 1.692 1.744 1.662 -0.085 -0.098 -0.074
0.007 0.005 0.006 0.006 0.005
12 6.778 1.887 -0.047 1.707 1.842 1.654 -0.084 -0.135 -0.077
0.007 0.006 0.007 0.007 0.005
14 6.818 1.874 -0.052 1.735 1.726 1.812 -0.097 -0.100 -0.115
0.008 0.007 0.006 0.008 0.006
16 6.810 1.871 -0.049 1.722 1.757 1.783 -0.095 -0.104 -0.109
0.008 0.006 0.005 0.008 0.007
18 6.803 1.873 -0.049 1.726 1.737 1.785 -0.093 -0.099 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.785 1.872 -0.046 1.732 1.731 1.762 -0.094 -0.099 -0.105
0.007 0.006 0.005 0.008 0.007
22 6.817 1.875 -0.051 1.728 1.726 1.817 -0.095 -0.100 -0.117
0.009 0.006 0.006 0.008 0.006
24 6.755 1.881 -0.050 1.733 1.717 1.731 -0.096 -0.096 -0.099
0.007 0.006 0.006 0.007 0.007
31 6.810 1.863 -0.045 1.767 1.745 1.758 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.764 1.722 1.768 -0.104 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
33 6.803 1.862 -0.043 1.767 1.740 1.754 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.805 1.863 -0.044 1.768 1.728 1.768 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.811 1.863 -0.045 1.767 1.743 1.762 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.833 1.861 -0.047 1.787 1.730 1.787 -0.112 -0.098 -0.111
0.008 0.006 0.006 0.008 0.006
38 6.823 1.860 -0.045 1.759 1.755 1.775 -0.102 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.808 1.858 -0.042 1.755 1.748 1.765 -0.101 -0.103 -0.106
0.007 0.006 0.006 0.008 0.006
42 6.820 1.861 -0.044 1.757 1.753 1.773 -0.101 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.825 1.860 -0.045 1.765 1.758 1.769 -0.104 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.821 1.859 -0.044 1.755 1.758 1.773 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.812 1.858 -0.042 1.753 1.752 1.769 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
55 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
56 6.832 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 6.832 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
58 6.834 1.857 -0.045 1.770 1.757 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
59 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
60 6.837 1.858 -0.046 1.772 1.754 1.785 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.767 1.779 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 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
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 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 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
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 1.875 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 -0.084 -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 2.700 1.515 0.009 0.209 0.338 0.289 0.022 0.018 0.039
0.050 0.044 0.062 0.049 0.056
mulliken: Qtot = 867.000
cgvc: Finished line minimization 39. Mean atomic displacement = 0.0408
* Maximum dynamic memory allocated = 960 MB
siesta: ==============================
Begin CG move = 101
==============================
outcoor: Atomic coordinates (fractional):
1.00420293 0.66144734 0.37366495 1 1 Zn
0.50517514 0.66242094 0.37683874 1 2 Zn
1.02352497 0.32720135 0.38651905 1 3 Zn
0.47255011 0.32768504 0.38002504 1 4 Zn
1.00493331 0.99604689 0.37480590 1 5 Zn
0.51706689 0.99522647 0.37728965 1 6 Zn
0.68807004 0.65994231 0.38700372 2 7 O
0.18375987 0.66314264 0.38703578 2 8 O
0.67155440 0.31269823 0.38927872 2 9 O
0.20943876 0.32770742 0.38578024 2 10 O
0.69980629 1.01788807 0.39064153 2 11 O
0.18434486 0.99350076 0.38724587 2 12 O
0.23905733 0.15322370 0.35230724 1 13 Zn
0.43644501 0.15567113 0.34919411 2 14 O
0.73736814 0.82915921 0.35596543 1 15 Zn
0.92913254 0.82899269 0.34948741 2 16 O
0.23597891 0.82867110 0.35368620 1 17 Zn
0.43481971 0.83106572 0.35270259 2 18 O
0.73665146 0.49292694 0.35508320 1 19 Zn
0.93453637 0.48237328 0.35360923 2 20 O
0.23631959 0.50233715 0.35240273 1 21 Zn
0.43387583 0.49773112 0.34970192 2 22 O
0.73582065 0.15898525 0.34293585 1 23 Zn
0.93170974 0.17193099 0.35199624 2 24 O
0.48945990 0.16238072 0.28307170 1 25 Zn
0.99382579 0.82803071 0.28313092 1 26 Zn
0.49310418 0.82840330 0.28655869 1 27 Zn
0.99288789 0.49462713 0.28744859 1 28 Zn
0.49323682 0.49412373 0.28364877 1 29 Zn
0.99426091 0.16187684 0.28537733 1 30 Zn
0.18719808 0.16011922 0.28685098 2 31 O
0.68559566 0.83033485 0.28990979 2 32 O
0.18727830 0.82830631 0.28720182 2 33 O
0.68762425 0.49322021 0.28880367 2 34 O
0.18551557 0.49666989 0.28676670 2 35 O
0.68249377 0.16302637 0.28188321 2 36 O
0.24379217 0.99425605 0.25176376 1 37 Zn
0.43608477 0.99257790 0.25223721 2 38 O
0.73689212 0.66245929 0.25251479 1 39 Zn
0.93218127 0.65896588 0.25272453 2 40 O
0.24398895 0.66182688 0.25177810 1 41 Zn
0.43700927 0.66263889 0.25254450 2 42 O
0.74443262 0.33265918 0.25114569 1 43 Zn
0.93696609 0.32957899 0.25267642 2 44 O
0.23466535 0.32862897 0.25192264 1 45 Zn
0.43138397 0.32965254 0.25182447 2 46 O
0.73811714 0.98990495 0.25137101 1 47 Zn
0.93287337 0.99680074 0.25258394 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
0.78818228 0.21991108 0.42390136 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 -0.3939 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 -92231.1719 -92231.0651 -92231.0732 0.1547 -3.5504
Dipole moment in unit cell = 0.0000 0.0000 10.9190 D
Electric field for dipole correction = -0.000000 -0.000000 -0.005263 Ry/Bohr/e
siesta: 2 -92239.3652 -92230.4027 -92230.4111 1.2695 -3.3146
Dipole moment in unit cell = -0.0000 -0.0000 -0.0143 D
Electric field for dipole correction = 0.000000 0.000000 0.000007 Ry/Bohr/e
siesta: 3 -92231.1345 -92231.0627 -92231.2138 0.1326 -3.5411
Dipole moment in unit cell = 0.0000 0.0000 0.7107 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e
siesta: 4 -92231.0976 -92231.0529 -92231.0612 0.0897 -3.5387
Dipole moment in unit cell = 0.0000 0.0000 0.8087 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e
siesta: 5 -92231.0922 -92231.0516 -92231.0596 0.0767 -3.5358
Dipole moment in unit cell = 0.0000 0.0000 0.7291 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e
siesta: 6 -92231.0880 -92231.0466 -92231.0546 0.0255 -3.4867
Dipole moment in unit cell = 0.0000 0.0000 0.3524 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000170 Ry/Bohr/e
siesta: 7 -92231.0902 -92231.0543 -92231.0624 0.0164 -3.4868
Dipole moment in unit cell = 0.0000 0.0000 0.7499 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e
siesta: 8 -92231.0794 -92231.0490 -92231.0572 0.0151 -3.5200
Dipole moment in unit cell = 0.0000 0.0000 0.6979 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e
siesta: 9 -92231.0796 -92231.0506 -92231.0586 0.0124 -3.5208
Dipole moment in unit cell = 0.0000 0.0000 0.5760 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e
siesta: 10 -92231.0764 -92231.0588 -92231.0668 0.0033 -3.5165
Dipole moment in unit cell = 0.0000 0.0000 0.6237 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e
siesta: 11 -92231.0762 -92231.0584 -92231.0665 0.0029 -3.5184
Dipole moment in unit cell = 0.0000 0.0000 0.6409 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e
siesta: 12 -92231.0758 -92231.0645 -92231.0726 0.0013 -3.5170
Dipole moment in unit cell = 0.0000 0.0000 0.6466 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e
siesta: 13 -92231.0758 -92231.0651 -92231.0732 0.0011 -3.5174
Dipole moment in unit cell = 0.0000 0.0000 0.6567 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: 14 -92231.0758 -92231.0702 -92231.0783 0.0003 -3.5162
Dipole moment in unit cell = 0.0000 0.0000 0.6577 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: E_KS(eV) = -92231.0704
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.265285 -4.698315 -0.390931
----------------------------------------
Max 1.382346
Res 0.356203 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.470879 constrained
Stress-tensor-Voigt (kbar): -19.68 -30.45 -16.14 0.26 -0.09 1.35
(Free)E + p*V (eV/cell) -92189.1695
Target enthalpy (eV/cell) -92231.0785
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 0.471 0.212 1.978 1.982 1.971 1.981 1.970 0.007
0.003 0.001 0.002 0.009 0.236 0.179 0.228
2 11.212 0.464 0.211 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.224
3 11.316 0.527 0.202 1.977 1.979 1.977 1.973 1.967 0.008
0.005 0.004 0.007 0.008 0.218 0.215 0.249
4 11.199 0.497 0.181 1.980 1.974 1.978 1.987 1.975 0.007
0.006 0.003 0.002 0.009 0.232 0.155 0.213
5 11.239 0.464 0.220 1.977 1.979 1.972 1.977 1.970 0.008
0.004 0.002 0.004 0.009 0.238 0.182 0.233
6 11.230 0.496 0.205 1.976 1.981 1.975 1.977 1.974 0.007
0.004 0.002 0.003 0.009 0.238 0.167 0.217
13 11.214 0.364 0.231 1.983 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.004 0.005 0.243 0.241 0.221
15 11.229 0.399 0.217 1.981 1.975 1.976 1.983 1.973 0.003
0.007 0.007 0.004 0.006 0.231 0.239 0.229
17 11.218 0.377 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 0.217
19 11.210 0.409 0.205 1.982 1.974 1.976 1.982 1.974 0.004
0.007 0.007 0.005 0.006 0.225 0.235 0.218
21 11.212 0.359 0.235 1.983 1.973 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.244 0.243 0.219
23 11.202 0.343 0.283 1.984 1.974 1.961 1.974 1.978 0.003
0.008 0.006 0.006 0.006 0.223 0.221 0.232
25 11.182 0.357 0.231 1.981 1.974 1.976 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.221
26 11.212 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.230
27 11.207 0.383 0.220 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.228
28 11.206 0.388 0.214 1.982 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.229 0.227
29 11.201 0.382 0.220 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.226
30 11.211 0.387 0.219 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.230
37 11.199 0.385 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.217 0.419 0.196 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.201 0.391 0.209 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.224
43 11.185 0.365 0.224 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.230 0.227
45 11.192 0.381 0.214 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 11.192 0.374 0.220 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.232 0.226
49 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
50 11.174 0.340 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
51 11.173 0.332 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.170 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.229 0.225
53 11.172 0.330 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
54 11.174 0.337 0.238 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.227 0.229
63 11.157 0.310 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 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.230
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 11.151 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
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 11.193 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 1.980 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 6.784 1.881 -0.046 1.666 1.884 1.671 -0.080 -0.141 -0.082
0.007 0.006 0.006 0.006 0.005
8 6.778 1.888 -0.048 1.704 1.845 1.653 -0.083 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.748 1.833 -0.028 1.756 1.739 1.703 -0.100 -0.092 -0.090
0.007 0.004 0.004 0.006 0.005
10 6.772 1.890 -0.050 1.706 1.853 1.640 -0.085 -0.129 -0.082
0.008 0.005 0.006 0.006 0.005
11 6.703 1.878 -0.040 1.701 1.730 1.660 -0.087 -0.093 -0.072
0.007 0.005 0.006 0.006 0.005
12 6.776 1.887 -0.047 1.708 1.840 1.651 -0.084 -0.134 -0.076
0.007 0.006 0.007 0.007 0.006
14 6.812 1.874 -0.051 1.734 1.723 1.807 -0.097 -0.099 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.723 1.760 1.783 -0.095 -0.105 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.801 1.874 -0.050 1.722 1.736 1.784 -0.091 -0.099 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.783 1.873 -0.046 1.731 1.728 1.763 -0.094 -0.099 -0.106
0.007 0.006 0.005 0.007 0.006
22 6.816 1.875 -0.051 1.725 1.727 1.816 -0.094 -0.100 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.755 1.883 -0.051 1.738 1.713 1.730 -0.098 -0.095 -0.099
0.007 0.006 0.006 0.007 0.007
31 6.811 1.864 -0.045 1.767 1.743 1.761 -0.104 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
32 6.798 1.863 -0.043 1.767 1.719 1.768 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.801 1.862 -0.043 1.767 1.738 1.753 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.799 1.863 -0.043 1.766 1.721 1.768 -0.103 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.811 1.863 -0.045 1.766 1.742 1.764 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.832 1.861 -0.047 1.786 1.728 1.788 -0.112 -0.097 -0.111
0.008 0.007 0.006 0.008 0.006
38 6.825 1.860 -0.045 1.760 1.756 1.776 -0.103 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.807 1.859 -0.042 1.754 1.747 1.765 -0.101 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
42 6.821 1.861 -0.045 1.758 1.754 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.820 1.860 -0.044 1.764 1.753 1.768 -0.103 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.820 1.859 -0.044 1.750 1.755 1.779 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
48 6.813 1.858 -0.043 1.752 1.754 1.769 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.830 1.858 -0.045 1.769 1.747 1.784 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.835 1.857 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108
0.009 0.007 0.007 0.008 0.006
59 6.836 1.858 -0.046 1.771 1.754 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.837 1.858 -0.046 1.771 1.755 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
64 6.842 1.860 -0.048 1.767 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -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 -0.048 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 1.780 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 1.812 -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 -0.107 -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 -0.084 -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 2.692 1.453 0.010 0.216 0.346 0.298 0.028 0.019 0.045
0.055 0.046 0.063 0.051 0.062
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 961 MB
siesta: ==============================
Begin CG move = 102
==============================
outcoor: Atomic coordinates (fractional):
1.00338261 0.66251998 0.37363953 1 1 Zn
0.50348865 0.66354388 0.37649863 1 2 Zn
1.02226627 0.32588145 0.38823182 1 3 Zn
0.47569380 0.32789478 0.37991561 1 4 Zn
1.00473842 0.99665865 0.37504981 1 5 Zn
0.52222323 0.99547337 0.37716243 1 6 Zn
0.68738422 0.66061200 0.38736784 2 7 O
0.18291545 0.66319266 0.38701713 2 8 O
0.67411570 0.30670171 0.38894380 2 9 O
0.20630884 0.32754962 0.38648151 2 10 O
0.70435627 1.02208624 0.39067079 2 11 O
0.18391946 0.99339475 0.38731372 2 12 O
0.23882227 0.15448448 0.35225869 1 13 Zn
0.43673380 0.15537409 0.34908127 2 14 O
0.73811458 0.82827678 0.35583396 1 15 Zn
0.92884682 0.82876475 0.34973137 2 16 O
0.23585595 0.82917682 0.35369473 1 17 Zn
0.43633953 0.83150989 0.35285495 2 18 O
0.73577808 0.49363894 0.35589633 1 19 Zn
0.93493178 0.48047200 0.35449150 2 20 O
0.23632206 0.50111162 0.35267516 1 21 Zn
0.43359526 0.49671468 0.34986536 2 22 O
0.73544698 0.15979438 0.34082161 1 23 Zn
0.93096646 0.17334148 0.35189232 2 24 O
0.48701209 0.16214986 0.28285287 1 25 Zn
0.99322921 0.82794280 0.28304987 1 26 Zn
0.49383619 0.82874537 0.28666431 1 27 Zn
0.99279392 0.49512656 0.28871836 1 28 Zn
0.49113204 0.49421353 0.28341266 1 29 Zn
0.99409082 0.16133807 0.28611781 1 30 Zn
0.18868339 0.16024425 0.28702838 2 31 O
0.68654839 0.82968496 0.29036223 2 32 O
0.18758478 0.82814481 0.28743068 2 33 O
0.68777311 0.49312622 0.28928269 2 34 O
0.18573652 0.49659869 0.28683228 2 35 O
0.68080344 0.16338104 0.28009750 2 36 O
0.24420167 0.99427097 0.25179842 1 37 Zn
0.43536637 0.99224969 0.25204120 2 38 O
0.73787617 0.66217387 0.25267862 1 39 Zn
0.93285666 0.65771502 0.25329117 2 40 O
0.24456524 0.66150115 0.25180900 1 41 Zn
0.43639501 0.66206030 0.25240135 2 42 O
0.74442111 0.33411551 0.25088159 1 43 Zn
0.93862355 0.33077846 0.25300200 2 44 O
0.23195115 0.32874091 0.25160209 1 45 Zn
0.43174963 0.33057512 0.25177824 2 46 O
0.73949617 0.98841456 0.25132763 1 47 Zn
0.93343618 0.99725218 0.25294164 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
0.79128260 0.20964836 0.42122181 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 -0.4808 D
Electric field for dipole correction = 0.000000 0.000000 0.000232 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.1447 -92231.0951 -92231.1031 0.1903 -3.5624
Dipole moment in unit cell = 0.0000 0.0000 10.2169 D
Electric field for dipole correction = -0.000000 -0.000000 -0.004924 Ry/Bohr/e
siesta: 2 -92237.7394 -92230.4019 -92230.4102 1.2090 -3.4245
Dipole moment in unit cell = -0.0000 -0.0000 -0.0880 D
Electric field for dipole correction = 0.000000 0.000000 0.000042 Ry/Bohr/e
siesta: 3 -92231.1040 -92231.0904 -92231.2315 0.1627 -3.5530
Dipole moment in unit cell = 0.0000 0.0000 0.6104 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000294 Ry/Bohr/e
siesta: 4 -92231.0659 -92231.0757 -92231.0839 0.1124 -3.5493
Dipole moment in unit cell = 0.0000 0.0000 0.7131 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 5 -92231.0587 -92231.0708 -92231.0787 0.0940 -3.5447
Dipole moment in unit cell = 0.0000 0.0000 0.5820 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e
siesta: 6 -92231.0535 -92231.0380 -92231.0460 0.0276 -3.4935
Dipole moment in unit cell = 0.0000 0.0000 0.3845 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000185 Ry/Bohr/e
siesta: 7 -92231.0508 -92231.0329 -92231.0410 0.0184 -3.4980
Dipole moment in unit cell = 0.0000 0.0000 0.6136 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000296 Ry/Bohr/e
siesta: 8 -92231.0451 -92231.0171 -92231.0252 0.0132 -3.5314
Dipole moment in unit cell = 0.0000 0.0000 0.5641 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000272 Ry/Bohr/e
siesta: 9 -92231.0448 -92231.0179 -92231.0260 0.0128 -3.5291
Dipole moment in unit cell = 0.0000 0.0000 0.4477 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000216 Ry/Bohr/e
siesta: 10 -92231.0411 -92231.0214 -92231.0295 0.0040 -3.5258
Dipole moment in unit cell = 0.0000 0.0000 0.5018 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000242 Ry/Bohr/e
siesta: 11 -92231.0408 -92231.0209 -92231.0290 0.0036 -3.5275
Dipole moment in unit cell = 0.0000 0.0000 0.5104 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e
siesta: 12 -92231.0405 -92231.0276 -92231.0357 0.0014 -3.5261
Dipole moment in unit cell = 0.0000 0.0000 0.5213 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e
siesta: 13 -92231.0404 -92231.0282 -92231.0363 0.0014 -3.5265
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: 14 -92231.0403 -92231.0340 -92231.0420 0.0003 -3.5250
Dipole moment in unit cell = 0.0000 0.0000 0.5311 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e
siesta: E_KS(eV) = -92231.0343
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.662505 -4.858561 0.063359
----------------------------------------
Max 1.377923
Res 0.380014 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.665027 constrained
Stress-tensor-Voigt (kbar): -19.24 -30.05 -16.37 0.64 0.04 1.16
(Free)E + p*V (eV/cell) -92189.5154
Target enthalpy (eV/cell) -92231.0423
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 0.469 0.213 1.978 1.982 1.970 1.982 1.970 0.007
0.004 0.001 0.002 0.009 0.236 0.180 0.230
2 11.210 0.463 0.211 1.979 1.979 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.173 0.223
3 11.319 0.529 0.201 1.977 1.978 1.977 1.973 1.965 0.008
0.005 0.004 0.008 0.007 0.215 0.220 0.250
4 11.200 0.499 0.182 1.980 1.975 1.978 1.987 1.975 0.007
0.006 0.003 0.002 0.009 0.233 0.154 0.212
5 11.245 0.467 0.221 1.977 1.979 1.972 1.976 1.970 0.009
0.005 0.002 0.004 0.009 0.238 0.184 0.234
6 11.238 0.508 0.203 1.975 1.981 1.975 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.239 0.165 0.217
13 11.215 0.369 0.228 1.984 1.973 1.976 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.243 0.241 0.221
15 11.229 0.395 0.221 1.981 1.976 1.975 1.983 1.973 0.003
0.007 0.007 0.004 0.006 0.229 0.239 0.231
17 11.219 0.381 0.223 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.244 0.244 0.215
19 11.218 0.421 0.201 1.982 1.974 1.977 1.983 1.974 0.004
0.007 0.008 0.005 0.007 0.224 0.234 0.218
21 11.214 0.366 0.231 1.983 1.973 1.977 1.983 1.974 0.002
0.006 0.007 0.003 0.005 0.244 0.242 0.217
23 11.203 0.347 0.286 1.985 1.975 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.222 0.216 0.232
25 11.181 0.356 0.232 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.235 0.226 0.220
26 11.214 0.392 0.215 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.224 0.231
27 11.211 0.391 0.217 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.227 0.227
28 11.205 0.385 0.215 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.234 0.230 0.227
29 11.202 0.383 0.220 1.980 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.236 0.223 0.226
30 11.214 0.388 0.219 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
37 11.198 0.383 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.225
39 11.222 0.426 0.193 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.006 0.225 0.232 0.227
41 11.199 0.389 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.224
43 11.188 0.367 0.224 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.231 0.228
45 11.192 0.382 0.214 1.983 1.974 1.974 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.221
47 11.195 0.374 0.222 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
49 11.168 0.326 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.224
50 11.176 0.344 0.234 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.225
51 11.172 0.331 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.225
52 11.171 0.331 0.241 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.230 0.224
53 11.171 0.329 0.243 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
54 11.175 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 0.227 0.226
61 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
63 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 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 11.150 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
73 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 0.218
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 0.243 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 0.482 0.190 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 11.210 0.481 0.191 1.981 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 6.781 1.881 -0.046 1.658 1.885 1.675 -0.078 -0.141 -0.083
0.007 0.006 0.006 0.006 0.005
8 6.777 1.888 -0.047 1.704 1.846 1.652 -0.083 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.751 1.831 -0.029 1.762 1.738 1.707 -0.102 -0.092 -0.091
0.007 0.004 0.004 0.006 0.004
10 6.775 1.888 -0.049 1.706 1.848 1.650 -0.085 -0.129 -0.083
0.008 0.005 0.006 0.006 0.005
11 6.698 1.866 -0.036 1.714 1.720 1.658 -0.091 -0.090 -0.071
0.007 0.005 0.005 0.006 0.005
12 6.773 1.887 -0.047 1.708 1.837 1.648 -0.084 -0.134 -0.074
0.007 0.006 0.007 0.007 0.006
14 6.805 1.874 -0.050 1.733 1.720 1.801 -0.097 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.815 1.870 -0.050 1.724 1.764 1.783 -0.095 -0.107 -0.108
0.008 0.007 0.005 0.008 0.007
18 6.799 1.875 -0.050 1.718 1.736 1.784 -0.089 -0.098 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.781 1.873 -0.046 1.730 1.725 1.764 -0.095 -0.097 -0.106
0.007 0.006 0.005 0.007 0.006
22 6.814 1.876 -0.052 1.722 1.728 1.814 -0.093 -0.100 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.754 1.885 -0.053 1.743 1.710 1.730 -0.099 -0.095 -0.100
0.007 0.006 0.006 0.007 0.007
31 6.811 1.864 -0.046 1.767 1.740 1.764 -0.104 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.797 1.864 -0.044 1.770 1.715 1.769 -0.105 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.799 1.862 -0.043 1.768 1.735 1.752 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.792 1.863 -0.042 1.763 1.714 1.769 -0.102 -0.099 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.811 1.863 -0.045 1.765 1.741 1.766 -0.103 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
36 6.830 1.862 -0.048 1.783 1.726 1.788 -0.111 -0.095 -0.112
0.008 0.007 0.006 0.008 0.006
38 6.828 1.861 -0.046 1.761 1.757 1.777 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.806 1.859 -0.042 1.753 1.747 1.764 -0.100 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.822 1.861 -0.045 1.760 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.814 1.861 -0.043 1.762 1.747 1.765 -0.102 -0.103 -0.107
0.007 0.006 0.006 0.008 0.006
46 6.820 1.858 -0.043 1.746 1.753 1.785 -0.098 -0.103 -0.111
0.008 0.007 0.006 0.008 0.006
48 6.814 1.859 -0.043 1.751 1.755 1.769 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.768 1.758 1.777 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.828 1.858 -0.045 1.768 1.746 1.783 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.767 1.758 1.776 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.857 -0.045 1.771 1.759 1.780 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.839 1.858 -0.046 1.773 1.753 1.787 -0.107 -0.106 -0.110
0.008 0.007 0.006 0.009 0.006
60 6.836 1.858 -0.045 1.771 1.756 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.843 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
64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 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 -0.048 1.767 1.780 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 1.766 1.780 1.774 -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 1.812 -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 -0.052 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 1.644 -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 -0.037 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 1.874 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 2.677 1.375 0.012 0.221 0.356 0.306 0.035 0.020 0.053
0.061 0.050 0.065 0.053 0.069
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 963 MB
siesta: ==============================
Begin CG move = 103
==============================
outcoor: Atomic coordinates (fractional):
1.00400447 0.66170684 0.37365880 1 1 Zn
0.50476713 0.66269261 0.37675646 1 2 Zn
1.02322046 0.32688203 0.38693342 1 3 Zn
0.47331065 0.32773578 0.37999856 1 4 Zn
1.00488616 0.99619489 0.37486491 1 5 Zn
0.51831435 0.99528620 0.37725888 1 6 Zn
0.68790412 0.66010432 0.38709181 2 7 O
0.18355558 0.66315474 0.38703127 2 8 O
0.67217404 0.31124751 0.38919769 2 9 O
0.20868155 0.32766924 0.38594990 2 10 O
0.70090705 1.01890372 0.39064861 2 11 O
0.18424194 0.99347512 0.38726229 2 12 O
0.23900046 0.15352872 0.35229549 1 13 Zn
0.43651488 0.15559927 0.34916681 2 14 O
0.73754872 0.82894573 0.35593362 1 15 Zn
0.92906341 0.82893754 0.34954643 2 16 O
0.23594917 0.82879345 0.35368826 1 17 Zn
0.43518739 0.83117318 0.35273945 2 18 O
0.73644017 0.49309919 0.35527992 1 19 Zn
0.93463203 0.48191331 0.35382268 2 20 O
0.23632019 0.50204066 0.35246864 1 21 Zn
0.43380795 0.49748522 0.34974146 2 22 O
0.73573025 0.15918100 0.34242436 1 23 Zn
0.93152992 0.17227223 0.35197110 2 24 O
0.48886771 0.16232487 0.28301876 1 25 Zn
0.99368146 0.82800944 0.28311131 1 26 Zn
0.49328127 0.82848606 0.28658424 1 27 Zn
0.99286516 0.49474795 0.28775579 1 28 Zn
0.49272762 0.49414546 0.28359165 1 29 Zn
0.99421976 0.16174650 0.28555647 1 30 Zn
0.18755741 0.16014947 0.28689390 2 31 O
0.68582615 0.83017763 0.29001925 2 32 O
0.18735245 0.82826724 0.28725718 2 33 O
0.68766026 0.49319747 0.28891956 2 34 O
0.18556902 0.49665266 0.28678256 2 35 O
0.68208483 0.16311217 0.28145120 2 36 O
0.24389124 0.99425966 0.25177215 1 37 Zn
0.43591097 0.99249850 0.25218979 2 38 O
0.73713019 0.66239024 0.25255442 1 39 Zn
0.93234467 0.65866326 0.25286162 2 40 O
0.24412837 0.66174808 0.25178557 1 41 Zn
0.43686066 0.66249891 0.25250987 2 42 O
0.74442984 0.33301150 0.25108180 1 43 Zn
0.93736707 0.32986917 0.25275518 2 44 O
0.23400871 0.32865605 0.25184509 1 45 Zn
0.43147243 0.32987574 0.25181328 2 46 O
0.73845076 0.98954439 0.25136052 1 47 Zn
0.93300953 0.99690996 0.25267047 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
0.78893233 0.21742825 0.42325310 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 1.9151 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000923 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.1833 -92230.9592 -92230.9672 0.1544 -3.5419
Dipole moment in unit cell = -0.0000 -0.0000 -10.7479 D
Electric field for dipole correction = 0.000000 0.000000 0.005180 Ry/Bohr/e
siesta: 2 -92237.5025 -92230.3061 -92230.3143 1.0179 -4.0820
Dipole moment in unit cell = 0.0000 0.0000 1.1767 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000567 Ry/Bohr/e
siesta: 3 -92231.1195 -92230.9677 -92231.0031 0.1225 -3.5099
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: 4 -92231.0981 -92230.9713 -92230.9793 0.0890 -3.5009
Dipole moment in unit cell = 0.0000 0.0000 0.5164 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e
siesta: 5 -92231.0978 -92230.9716 -92230.9798 0.0897 -3.5011
Dipole moment in unit cell = 0.0000 0.0000 0.7927 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000382 Ry/Bohr/e
siesta: 6 -92231.0892 -92231.0188 -92231.0269 0.0212 -3.5514
Dipole moment in unit cell = 0.0000 0.0000 0.6766 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 7 -92231.0875 -92231.0179 -92231.0259 0.0213 -3.5466
Dipole moment in unit cell = 0.0000 0.0000 0.3695 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000178 Ry/Bohr/e
siesta: 8 -92231.0838 -92231.0414 -92231.0495 0.0118 -3.5188
Dipole moment in unit cell = 0.0000 0.0000 0.6033 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e
siesta: 9 -92231.0829 -92231.0554 -92231.0635 0.0099 -3.5152
Dipole moment in unit cell = 0.0000 0.0000 0.5792 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e
siesta: 10 -92231.0809 -92231.0620 -92231.0701 0.0051 -3.5137
Dipole moment in unit cell = 0.0000 0.0000 0.6576 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: 11 -92231.0802 -92231.0701 -92231.0781 0.0026 -3.5170
Dipole moment in unit cell = 0.0000 0.0000 0.6270 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e
siesta: 12 -92231.0800 -92231.0737 -92231.0818 0.0013 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 0.6381 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 13 -92231.0800 -92231.0748 -92231.0828 0.0013 -3.5180
Dipole moment in unit cell = 0.0000 0.0000 0.6290 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e
siesta: 14 -92231.0799 -92231.0768 -92231.0849 0.0003 -3.5190
Dipole moment in unit cell = 0.0000 0.0000 0.6316 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e
siesta: E_KS(eV) = -92231.0769
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.428802 -4.849007 -0.285352
----------------------------------------
Max 1.381496
Res 0.360785 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.458561 constrained
Stress-tensor-Voigt (kbar): -19.46 -30.29 -16.19 0.35 -0.06 1.31
(Free)E + p*V (eV/cell) -92189.3811
Target enthalpy (eV/cell) -92231.0850
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 0.471 0.212 1.978 1.982 1.970 1.981 1.970 0.007
0.004 0.001 0.002 0.009 0.236 0.179 0.229
2 11.211 0.464 0.211 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.224
3 11.317 0.527 0.202 1.977 1.979 1.977 1.973 1.966 0.008
0.005 0.004 0.007 0.008 0.218 0.216 0.249
4 11.199 0.498 0.181 1.980 1.974 1.978 1.987 1.975 0.007
0.006 0.003 0.002 0.009 0.232 0.155 0.213
5 11.241 0.465 0.220 1.977 1.979 1.972 1.977 1.970 0.008
0.004 0.002 0.004 0.009 0.238 0.182 0.233
6 11.232 0.499 0.205 1.975 1.981 1.975 1.977 1.974 0.007
0.004 0.003 0.003 0.009 0.239 0.166 0.217
13 11.214 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 0.241 0.221
15 11.229 0.398 0.217 1.981 1.975 1.976 1.983 1.973 0.003
0.007 0.007 0.004 0.006 0.230 0.239 0.229
17 11.218 0.378 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
19 11.212 0.412 0.204 1.982 1.974 1.976 1.982 1.974 0.004
0.007 0.007 0.005 0.006 0.225 0.235 0.218
21 11.212 0.360 0.234 1.983 1.973 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.244 0.242 0.218
23 11.202 0.343 0.284 1.984 1.974 1.961 1.974 1.978 0.003
0.008 0.006 0.006 0.006 0.222 0.219 0.232
25 11.182 0.357 0.231 1.981 1.974 1.976 1.981 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.220
26 11.213 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.230
27 11.208 0.385 0.219 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.227 0.227
28 11.206 0.387 0.214 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.229 0.227
29 11.201 0.382 0.220 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.226
30 11.212 0.387 0.219 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.230
37 11.199 0.385 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.225
39 11.218 0.421 0.195 1.983 1.975 1.975 1.981 1.976 0.004
0.007 0.007 0.005 0.006 0.225 0.232 0.227
41 11.200 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.231 0.224
43 11.186 0.365 0.224 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.230 0.227
45 11.192 0.382 0.214 1.983 1.974 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.228 0.230 0.222
47 11.193 0.374 0.220 1.982 1.975 1.975 1.981 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.226
49 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 0.228 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 0.233 0.228 0.225
51 11.173 0.332 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.171 0.330 0.241 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.229 0.225
53 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 0.228 0.224
54 11.174 0.337 0.238 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
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 0.227 0.229
63 11.157 0.310 0.253 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 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 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 0.228 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 11.151 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
73 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 0.218
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 0.243 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 0.482 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 11.210 0.481 0.191 1.981 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 6.783 1.881 -0.046 1.664 1.884 1.672 -0.079 -0.141 -0.082
0.007 0.006 0.006 0.006 0.005
8 6.778 1.888 -0.048 1.704 1.846 1.653 -0.083 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.748 1.832 -0.028 1.758 1.739 1.704 -0.100 -0.092 -0.090
0.007 0.004 0.004 0.006 0.005
10 6.773 1.890 -0.050 1.706 1.852 1.642 -0.085 -0.129 -0.083
0.008 0.005 0.006 0.006 0.005
11 6.701 1.875 -0.039 1.703 1.728 1.659 -0.088 -0.092 -0.072
0.007 0.005 0.006 0.006 0.005
12 6.775 1.887 -0.047 1.708 1.839 1.650 -0.084 -0.134 -0.075
0.007 0.006 0.007 0.007 0.006
14 6.810 1.874 -0.050 1.734 1.722 1.806 -0.097 -0.099 -0.114
0.008 0.006 0.006 0.008 0.006
16 6.813 1.871 -0.050 1.723 1.761 1.783 -0.095 -0.106 -0.109
0.008 0.007 0.005 0.008 0.007
18 6.801 1.874 -0.050 1.721 1.736 1.784 -0.091 -0.099 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.783 1.873 -0.046 1.731 1.728 1.763 -0.094 -0.098 -0.106
0.007 0.006 0.005 0.007 0.006
22 6.816 1.875 -0.052 1.724 1.727 1.815 -0.094 -0.100 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.754 1.884 -0.052 1.740 1.713 1.730 -0.098 -0.095 -0.099
0.007 0.006 0.006 0.007 0.007
31 6.811 1.864 -0.045 1.767 1.742 1.762 -0.104 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
32 6.798 1.864 -0.044 1.768 1.718 1.768 -0.105 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.800 1.862 -0.043 1.767 1.737 1.753 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.797 1.863 -0.043 1.765 1.719 1.768 -0.103 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.811 1.863 -0.045 1.766 1.742 1.764 -0.104 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
36 6.831 1.862 -0.047 1.785 1.728 1.788 -0.112 -0.097 -0.111
0.008 0.007 0.006 0.008 0.006
38 6.826 1.861 -0.045 1.760 1.756 1.776 -0.103 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.807 1.859 -0.042 1.754 1.747 1.765 -0.101 -0.103 -0.105
0.007 0.006 0.006 0.008 0.006
42 6.821 1.861 -0.045 1.759 1.754 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.818 1.860 -0.044 1.763 1.751 1.767 -0.103 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
46 6.820 1.859 -0.043 1.749 1.755 1.780 -0.099 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
48 6.814 1.858 -0.043 1.752 1.754 1.769 -0.100 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.829 1.858 -0.045 1.769 1.747 1.784 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.758 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.835 1.857 -0.045 1.770 1.758 1.780 -0.106 -0.106 -0.108
0.009 0.007 0.007 0.008 0.006
59 6.837 1.858 -0.046 1.771 1.754 1.785 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.837 1.858 -0.045 1.771 1.755 1.784 -0.107 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
64 6.842 1.860 -0.048 1.767 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -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 -0.048 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 1.780 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 1.812 -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 -0.107 -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 -0.037 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 -0.083 -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 1.436 0.011 0.217 0.348 0.300 0.029 0.019 0.047
0.057 0.047 0.064 0.051 0.064
mulliken: Qtot = 867.000
cgvc: Finished line minimization 40. Mean atomic displacement = 0.0404
* Maximum dynamic memory allocated = 964 MB
siesta: ==============================
Begin CG move = 104
==============================
outcoor: Atomic coordinates (fractional):
1.00377721 0.66170503 0.37373114 1 1 Zn
0.50435522 0.66276510 0.37665012 1 2 Zn
1.02184368 0.32582899 0.38849874 1 3 Zn
0.47745027 0.32730027 0.37991299 1 4 Zn
1.00463432 0.99675318 0.37518703 1 5 Zn
0.52165607 0.99565727 0.37702365 1 6 Zn
0.68656032 0.66106025 0.38762889 2 7 O
0.18300359 0.66316976 0.38692581 2 8 O
0.67436870 0.30683167 0.38871204 2 9 O
0.20606354 0.32738046 0.38657400 2 10 O
0.70578377 1.02271337 0.39079525 2 11 O
0.18376728 0.99373773 0.38724610 2 12 O
0.23868919 0.15456873 0.35245117 1 13 Zn
0.43698601 0.15511179 0.34919854 2 14 O
0.73820783 0.82835967 0.35596544 1 15 Zn
0.92887723 0.82927234 0.34964378 2 16 O
0.23605925 0.82907103 0.35375626 1 17 Zn
0.43638217 0.83266373 0.35282060 2 18 O
0.73616570 0.49346270 0.35613744 1 19 Zn
0.93464099 0.48095899 0.35473433 2 20 O
0.23608464 0.50086001 0.35274844 1 21 Zn
0.43371849 0.49656329 0.34989081 2 22 O
0.73542533 0.16037024 0.34010616 1 23 Zn
0.93043572 0.17289309 0.35186629 2 24 O
0.48540627 0.16226519 0.28288299 1 25 Zn
0.99354297 0.82778842 0.28315992 1 26 Zn
0.49383146 0.82857258 0.28653839 1 27 Zn
0.99275167 0.49492189 0.28863636 1 28 Zn
0.49182077 0.49413702 0.28350337 1 29 Zn
0.99435070 0.16182013 0.28637013 1 30 Zn
0.18850860 0.16021300 0.28702776 2 31 O
0.68660580 0.82960982 0.29036149 2 32 O
0.18746154 0.82809786 0.28741103 2 33 O
0.68740859 0.49323345 0.28946700 2 34 O
0.18580679 0.49669570 0.28689185 2 35 O
0.68040944 0.16313617 0.27996048 2 36 O
0.24385404 0.99416162 0.25180648 1 37 Zn
0.43545940 0.99201147 0.25204073 2 38 O
0.73777350 0.66179494 0.25272757 1 39 Zn
0.93281656 0.65784688 0.25333324 2 40 O
0.24423095 0.66155545 0.25184225 1 41 Zn
0.43651690 0.66251671 0.25242656 2 42 O
0.74489687 0.33489213 0.25089027 1 43 Zn
0.93875460 0.33060932 0.25307897 2 44 O
0.23287241 0.32881441 0.25166147 1 45 Zn
0.43123329 0.33040995 0.25174137 2 46 O
0.73962367 0.98792219 0.25130384 1 47 Zn
0.93333821 0.99713753 0.25293776 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
0.79154227 0.20716553 0.42108530 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 -0.3138 D
Electric field for dipole correction = 0.000000 0.000000 0.000151 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.2146 -92231.1208 -92231.1289 0.1697 -3.5515
Dipole moment in unit cell = 0.0000 0.0000 8.8892 D
Electric field for dipole correction = -0.000000 -0.000000 -0.004284 Ry/Bohr/e
siesta: 2 -92235.2732 -92230.6536 -92230.6619 0.8738 -3.6036
Dipole moment in unit cell = 0.0000 0.0000 0.0738 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000036 Ry/Bohr/e
siesta: 3 -92231.1805 -92231.1199 -92231.2296 0.1419 -3.5446
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: 4 -92231.1555 -92231.1145 -92231.1227 0.1003 -3.5438
Dipole moment in unit cell = 0.0000 0.0000 0.7405 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e
siesta: 5 -92231.1489 -92231.1137 -92231.1216 0.0777 -3.5387
Dipole moment in unit cell = 0.0000 0.0000 0.5587 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e
siesta: 6 -92231.1477 -92231.1108 -92231.1188 0.0229 -3.4975
Dipole moment in unit cell = 0.0000 0.0000 0.4684 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e
siesta: 7 -92231.1431 -92231.1139 -92231.1220 0.0138 -3.5048
Dipole moment in unit cell = 0.0000 0.0000 0.5865 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e
siesta: 8 -92231.1406 -92231.1147 -92231.1228 0.0131 -3.5289
Dipole moment in unit cell = 0.0000 0.0000 0.5392 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e
siesta: 9 -92231.1399 -92231.1160 -92231.1241 0.0123 -3.5263
Dipole moment in unit cell = 0.0000 0.0000 0.4973 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e
siesta: 10 -92231.1373 -92231.1220 -92231.1301 0.0033 -3.5260
Dipole moment in unit cell = 0.0000 0.0000 0.5345 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000258 Ry/Bohr/e
siesta: 11 -92231.1372 -92231.1223 -92231.1304 0.0028 -3.5272
Dipole moment in unit cell = 0.0000 0.0000 0.5231 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e
siesta: 12 -92231.1371 -92231.1277 -92231.1358 0.0012 -3.5258
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 -92231.1370 -92231.1282 -92231.1363 0.0011 -3.5259
Dipole moment in unit cell = 0.0000 0.0000 0.5342 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000257 Ry/Bohr/e
siesta: 14 -92231.1368 -92231.1320 -92231.1400 0.0003 -3.5246
Dipole moment in unit cell = 0.0000 0.0000 0.5368 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000259 Ry/Bohr/e
siesta: E_KS(eV) = -92231.1339
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.496575 -4.729173 -0.436088
----------------------------------------
Max 1.378153
Res 0.363580 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.567107 constrained
Stress-tensor-Voigt (kbar): -19.35 -29.69 -16.10 0.48 -0.10 1.19
(Free)E + p*V (eV/cell) -92189.9365
Target enthalpy (eV/cell) -92231.1420
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 0.469 0.213 1.978 1.982 1.970 1.982 1.970 0.007
0.003 0.001 0.002 0.009 0.236 0.180 0.230
2 11.212 0.464 0.211 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.223
3 11.324 0.535 0.199 1.977 1.978 1.977 1.974 1.966 0.008
0.005 0.004 0.008 0.007 0.215 0.221 0.251
4 11.200 0.498 0.183 1.980 1.975 1.978 1.986 1.975 0.007
0.006 0.003 0.002 0.009 0.233 0.154 0.213
5 11.244 0.464 0.222 1.977 1.979 1.972 1.976 1.970 0.009
0.005 0.002 0.004 0.009 0.238 0.185 0.234
6 11.238 0.508 0.203 1.974 1.981 1.975 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.164 0.217
13 11.215 0.369 0.228 1.984 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.243 0.241 0.220
15 11.229 0.397 0.219 1.981 1.976 1.976 1.983 1.973 0.003
0.007 0.007 0.005 0.006 0.228 0.239 0.231
17 11.218 0.381 0.222 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
19 11.217 0.421 0.200 1.982 1.974 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.007 0.225 0.234 0.218
21 11.214 0.367 0.230 1.984 1.973 1.977 1.983 1.974 0.002
0.007 0.007 0.003 0.005 0.244 0.242 0.217
23 11.203 0.350 0.285 1.985 1.975 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.221 0.215 0.232
25 11.181 0.356 0.231 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.235 0.225 0.220
26 11.213 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.230
27 11.210 0.389 0.217 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.227 0.227
28 11.207 0.387 0.214 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.234 0.230 0.227
29 11.202 0.384 0.219 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.226
30 11.214 0.387 0.220 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
37 11.198 0.384 0.213 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.224
39 11.223 0.426 0.193 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.006 0.225 0.232 0.228
41 11.199 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.224
43 11.191 0.369 0.223 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.231 0.228
45 11.191 0.381 0.215 1.983 1.974 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.221
47 11.194 0.373 0.222 1.982 1.975 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.233 0.227
49 11.168 0.325 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 0.224
50 11.177 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.225
51 11.173 0.332 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.171 0.332 0.241 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.229 0.225
53 11.170 0.329 0.243 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
54 11.175 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 0.227 0.226
61 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
63 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.156 0.309 0.253 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
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 11.150 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.229
73 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 0.218
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 0.243 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 0.482 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 11.210 0.481 0.191 1.981 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 6.782 1.882 -0.046 1.661 1.884 1.674 -0.079 -0.141 -0.081
0.007 0.006 0.006 0.006 0.005
8 6.778 1.887 -0.047 1.704 1.848 1.653 -0.084 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.747 1.830 -0.028 1.762 1.738 1.702 -0.101 -0.092 -0.089
0.007 0.004 0.003 0.006 0.004
10 6.775 1.888 -0.049 1.705 1.848 1.651 -0.085 -0.129 -0.083
0.008 0.005 0.006 0.006 0.005
11 6.692 1.861 -0.033 1.713 1.717 1.658 -0.091 -0.089 -0.071
0.007 0.005 0.005 0.005 0.005
12 6.775 1.886 -0.047 1.708 1.839 1.649 -0.084 -0.134 -0.075
0.007 0.006 0.007 0.007 0.006
14 6.807 1.874 -0.050 1.734 1.720 1.803 -0.097 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.814 1.870 -0.050 1.725 1.763 1.781 -0.096 -0.106 -0.108
0.008 0.007 0.005 0.008 0.007
18 6.797 1.875 -0.050 1.718 1.736 1.782 -0.090 -0.098 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.781 1.873 -0.046 1.730 1.726 1.763 -0.094 -0.098 -0.105
0.007 0.006 0.005 0.007 0.006
22 6.812 1.876 -0.051 1.721 1.727 1.813 -0.093 -0.100 -0.116
0.009 0.007 0.006 0.008 0.006
24 6.755 1.885 -0.054 1.745 1.709 1.731 -0.100 -0.095 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.810 1.864 -0.046 1.767 1.741 1.763 -0.104 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.797 1.864 -0.044 1.769 1.714 1.769 -0.105 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.800 1.862 -0.043 1.768 1.736 1.753 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.793 1.863 -0.042 1.764 1.715 1.767 -0.103 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.863 -0.045 1.765 1.741 1.765 -0.103 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
36 6.828 1.863 -0.047 1.783 1.723 1.789 -0.112 -0.094 -0.112
0.008 0.007 0.006 0.008 0.006
38 6.828 1.861 -0.046 1.760 1.757 1.778 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.806 1.859 -0.042 1.754 1.747 1.764 -0.100 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.821 1.861 -0.045 1.759 1.754 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.861 -0.043 1.763 1.748 1.765 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
46 6.821 1.859 -0.044 1.747 1.754 1.784 -0.099 -0.104 -0.111
0.008 0.007 0.006 0.008 0.006
48 6.813 1.859 -0.043 1.752 1.755 1.767 -0.100 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.827 1.858 -0.045 1.768 1.745 1.783 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.758 1.776 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.857 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.838 1.858 -0.046 1.772 1.754 1.787 -0.107 -0.106 -0.110
0.008 0.007 0.006 0.008 0.006
60 6.836 1.858 -0.045 1.770 1.756 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.843 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
64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 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 -0.048 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 1.766 1.780 1.774 -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 1.812 -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 -0.052 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 1.644 -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 -0.037 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 1.874 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 2.680 1.369 0.012 0.222 0.360 0.306 0.037 0.019 0.053
0.062 0.051 0.065 0.054 0.069
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 966 MB
siesta: ==============================
Begin CG move = 105
==============================
outcoor: Atomic coordinates (fractional):
1.00354995 0.66170323 0.37380347 1 1 Zn
0.50394331 0.66283759 0.37654378 1 2 Zn
1.02046690 0.32477595 0.39006407 1 3 Zn
0.48158989 0.32686475 0.37982741 1 4 Zn
1.00438248 0.99731147 0.37550914 1 5 Zn
0.52499779 0.99602834 0.37678843 1 6 Zn
0.68521651 0.66201617 0.38816597 2 7 O
0.18245161 0.66318478 0.38682036 2 8 O
0.67656337 0.30241582 0.38822640 2 9 O
0.20344553 0.32709167 0.38719810 2 10 O
0.71066049 1.02652302 0.39094188 2 11 O
0.18329262 0.99400034 0.38722992 2 12 O
0.23837791 0.15560874 0.35260685 1 13 Zn
0.43745714 0.15462431 0.34923027 2 14 O
0.73886693 0.82777361 0.35599727 1 15 Zn
0.92869104 0.82960713 0.34974113 2 16 O
0.23616933 0.82934862 0.35382425 1 17 Zn
0.43757696 0.83415428 0.35290176 2 18 O
0.73589123 0.49382622 0.35699496 1 19 Zn
0.93464994 0.48000467 0.35564598 2 20 O
0.23584909 0.49967935 0.35302824 1 21 Zn
0.43362904 0.49564136 0.35004016 2 22 O
0.73512041 0.16155949 0.33778796 1 23 Zn
0.92934152 0.17351394 0.35176148 2 24 O
0.48194484 0.16220551 0.28274722 1 25 Zn
0.99340447 0.82756741 0.28320853 1 26 Zn
0.49438165 0.82865910 0.28649253 1 27 Zn
0.99263819 0.49509582 0.28951694 1 28 Zn
0.49091393 0.49412858 0.28341509 1 29 Zn
0.99448165 0.16189376 0.28718380 1 30 Zn
0.18945978 0.16027654 0.28716163 2 31 O
0.68738545 0.82904201 0.29070372 2 32 O
0.18757064 0.82792848 0.28756488 2 33 O
0.68715691 0.49326943 0.29001443 2 34 O
0.18604457 0.49673873 0.28700114 2 35 O
0.67873405 0.16316017 0.27846975 2 36 O
0.24381685 0.99406358 0.25184082 1 37 Zn
0.43500784 0.99152445 0.25189166 2 38 O
0.73841681 0.66119965 0.25290072 1 39 Zn
0.93328845 0.65703049 0.25380486 2 40 O
0.24433352 0.66136281 0.25189893 1 41 Zn
0.43617314 0.66253450 0.25234326 2 42 O
0.74536390 0.33677275 0.25069874 1 43 Zn
0.94014213 0.33134948 0.25340276 2 44 O
0.23173612 0.32897277 0.25147785 1 45 Zn
0.43099414 0.33094416 0.25166947 2 46 O
0.74079657 0.98630000 0.25124717 1 47 Zn
0.93366690 0.99736511 0.25320504 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
0.79415220 0.19690280 0.41891750 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 -0.3504 D
Electric field for dipole correction = 0.000000 0.000000 0.000169 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.2196 -92231.1796 -92231.1876 0.1914 -3.5588
Dipole moment in unit cell = 0.0000 0.0000 8.0923 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003900 Ry/Bohr/e
siesta: 2 -92234.0492 -92230.7267 -92230.7350 0.5052 -3.7011
Dipole moment in unit cell = 0.0000 0.0000 0.1498 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000072 Ry/Bohr/e
siesta: 3 -92231.1807 -92231.1760 -92231.2454 0.1519 -3.5529
Dipole moment in unit cell = 0.0000 0.0000 0.5807 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000280 Ry/Bohr/e
siesta: 4 -92231.1653 -92231.1696 -92231.1778 0.1155 -3.5539
Dipole moment in unit cell = 0.0000 0.0000 0.7095 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e
siesta: 5 -92231.1559 -92231.1623 -92231.1703 0.0756 -3.5434
Dipole moment in unit cell = 0.0000 0.0000 0.4601 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e
siesta: 6 -92231.1578 -92231.1424 -92231.1503 0.0239 -3.5034
Dipole moment in unit cell = 0.0000 0.0000 0.5731 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000276 Ry/Bohr/e
siesta: 7 -92231.1522 -92231.1376 -92231.1457 0.0173 -3.5163
Dipole moment in unit cell = 0.0000 0.0000 0.4950 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e
siesta: 8 -92231.1505 -92231.1279 -92231.1359 0.0138 -3.5382
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: 9 -92231.1494 -92231.1284 -92231.1364 0.0105 -3.5403
Dipole moment in unit cell = 0.0000 0.0000 0.4165 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000201 Ry/Bohr/e
siesta: 10 -92231.1469 -92231.1312 -92231.1392 0.0033 -3.5351
Dipole moment in unit cell = 0.0000 0.0000 0.3940 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e
siesta: 11 -92231.1468 -92231.1319 -92231.1400 0.0031 -3.5341
Dipole moment in unit cell = 0.0000 0.0000 0.4296 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000207 Ry/Bohr/e
siesta: 12 -92231.1466 -92231.1369 -92231.1450 0.0012 -3.5342
Dipole moment in unit cell = 0.0000 0.0000 0.4297 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000207 Ry/Bohr/e
siesta: 13 -92231.1466 -92231.1383 -92231.1464 0.0010 -3.5335
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: 14 -92231.1466 -92231.1415 -92231.1496 0.0003 -3.5329
Dipole moment in unit cell = 0.0000 0.0000 0.4322 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e
siesta: E_KS(eV) = -92231.1431
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.944156 -4.962246 0.019108
----------------------------------------
Max 1.375113
Res 0.376045 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.746189 constrained
Stress-tensor-Voigt (kbar): -19.13 -29.27 -16.03 0.53 -0.17 1.08
(Free)E + p*V (eV/cell) -92190.3970
Target enthalpy (eV/cell) -92231.1512
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 0.468 0.214 1.978 1.982 1.969 1.982 1.970 0.008
0.003 0.001 0.002 0.009 0.236 0.181 0.231
2 11.212 0.465 0.211 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.222
3 11.333 0.547 0.194 1.977 1.978 1.977 1.974 1.965 0.008
0.005 0.004 0.008 0.007 0.212 0.224 0.252
4 11.201 0.499 0.184 1.979 1.976 1.978 1.986 1.975 0.007
0.006 0.003 0.002 0.008 0.233 0.154 0.212
5 11.248 0.463 0.224 1.977 1.978 1.972 1.975 1.970 0.009
0.005 0.002 0.005 0.009 0.237 0.188 0.235
6 11.244 0.517 0.201 1.973 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.162 0.217
13 11.216 0.373 0.225 1.984 1.973 1.976 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.243 0.241 0.220
15 11.229 0.396 0.222 1.980 1.976 1.975 1.982 1.973 0.003
0.007 0.007 0.005 0.006 0.226 0.239 0.233
17 11.219 0.385 0.220 1.983 1.974 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.214
19 11.223 0.431 0.196 1.981 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.007 0.225 0.233 0.219
21 11.216 0.373 0.226 1.984 1.973 1.977 1.983 1.974 0.002
0.007 0.007 0.003 0.005 0.244 0.242 0.217
23 11.205 0.359 0.286 1.985 1.976 1.959 1.973 1.979 0.003
0.008 0.006 0.006 0.005 0.219 0.210 0.231
25 11.181 0.356 0.232 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.235 0.226 0.219
26 11.214 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.231
27 11.212 0.393 0.216 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.227 0.226
28 11.208 0.388 0.214 1.982 1.973 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.234 0.231 0.227
29 11.203 0.387 0.218 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.226
30 11.216 0.387 0.220 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.232
37 11.198 0.382 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.232 0.224
39 11.228 0.431 0.192 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.228
41 11.198 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.223
43 11.196 0.373 0.222 1.981 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.232 0.229
45 11.191 0.380 0.215 1.983 1.974 1.974 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.220
47 11.196 0.372 0.224 1.981 1.975 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.228
49 11.166 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 0.224
50 11.179 0.349 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.225
51 11.173 0.332 0.242 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
52 11.172 0.333 0.240 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.229 0.225
53 11.169 0.328 0.243 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.176 0.342 0.235 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
61 11.154 0.308 0.254 1.980 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 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.157 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 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 11.149 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.228
73 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 0.218
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 0.243 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 0.482 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 0.190 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 11.211 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
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 0.482 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
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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.882 -0.047 1.658 1.884 1.675 -0.079 -0.141 -0.081
0.007 0.006 0.006 0.006 0.005
8 6.779 1.887 -0.047 1.704 1.850 1.652 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.007 0.005
9 6.744 1.828 -0.027 1.764 1.737 1.699 -0.103 -0.091 -0.087
0.007 0.004 0.003 0.006 0.004
10 6.776 1.886 -0.048 1.704 1.843 1.660 -0.085 -0.128 -0.085
0.008 0.005 0.006 0.006 0.005
11 6.692 1.847 -0.028 1.730 1.713 1.659 -0.095 -0.088 -0.071
0.007 0.005 0.005 0.005 0.005
12 6.774 1.885 -0.046 1.708 1.838 1.648 -0.084 -0.133 -0.074
0.007 0.006 0.007 0.007 0.006
14 6.803 1.874 -0.049 1.735 1.717 1.799 -0.096 -0.097 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.814 1.870 -0.050 1.726 1.764 1.779 -0.096 -0.107 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.792 1.876 -0.049 1.714 1.735 1.779 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.780 1.874 -0.046 1.728 1.725 1.763 -0.094 -0.097 -0.105
0.007 0.006 0.005 0.007 0.006
22 6.808 1.876 -0.051 1.717 1.727 1.811 -0.092 -0.099 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.755 1.886 -0.055 1.751 1.705 1.733 -0.102 -0.095 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.810 1.865 -0.046 1.767 1.740 1.764 -0.103 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.796 1.865 -0.044 1.770 1.711 1.770 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.799 1.862 -0.043 1.768 1.736 1.752 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.789 1.863 -0.041 1.764 1.711 1.766 -0.102 -0.099 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.809 1.863 -0.045 1.765 1.740 1.766 -0.103 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.824 1.864 -0.048 1.781 1.716 1.788 -0.112 -0.091 -0.112
0.008 0.007 0.007 0.008 0.006
38 6.830 1.861 -0.046 1.760 1.758 1.779 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.805 1.860 -0.042 1.753 1.747 1.763 -0.100 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.821 1.861 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.811 1.862 -0.043 1.762 1.745 1.763 -0.102 -0.103 -0.106
0.007 0.006 0.006 0.008 0.006
46 6.822 1.859 -0.044 1.745 1.754 1.788 -0.098 -0.103 -0.112
0.008 0.007 0.006 0.008 0.006
48 6.811 1.859 -0.043 1.752 1.755 1.765 -0.100 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.768 1.758 1.777 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.826 1.858 -0.045 1.768 1.744 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.767 1.758 1.776 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.840 1.858 -0.046 1.773 1.754 1.788 -0.107 -0.106 -0.110
0.008 0.007 0.006 0.009 0.006
60 6.835 1.858 -0.045 1.769 1.757 1.782 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.843 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
64 6.841 1.860 -0.048 1.766 1.776 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 1.860 -0.048 1.766 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.860 -0.048 1.766 1.779 1.774 -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 1.812 -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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.659 1.288 0.013 0.224 0.373 0.309 0.047 0.020 0.061
0.069 0.056 0.066 0.057 0.075
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 968 MB
siesta: ==============================
Begin CG move = 106
==============================
outcoor: Atomic coordinates (fractional):
1.00366891 0.66170417 0.37376561 1 1 Zn
0.50415892 0.66279964 0.37659944 1 2 Zn
1.02118756 0.32532715 0.38924472 1 3 Zn
0.47942305 0.32709272 0.37987220 1 4 Zn
1.00451430 0.99701924 0.37534053 1 5 Zn
0.52324861 0.99583411 0.37691155 1 6 Zn
0.68591991 0.66151580 0.38788484 2 7 O
0.18274054 0.66317692 0.38687556 2 8 O
0.67541460 0.30472724 0.38848060 2 9 O
0.20481590 0.32724283 0.38687142 2 10 O
0.70810783 1.02452890 0.39086513 2 11 O
0.18354107 0.99386288 0.38723839 2 12 O
0.23854085 0.15506436 0.35252537 1 13 Zn
0.43721053 0.15487948 0.34921366 2 14 O
0.73852193 0.82808038 0.35598061 1 15 Zn
0.92878850 0.82943188 0.34969017 2 16 O
0.23611171 0.82920332 0.35378866 1 17 Zn
0.43695156 0.83337407 0.35285928 2 18 O
0.73603490 0.49363594 0.35654610 1 19 Zn
0.93464525 0.48050420 0.35516879 2 20 O
0.23597238 0.50029735 0.35288178 1 21 Zn
0.43367586 0.49612393 0.34996198 2 22 O
0.73528002 0.16093699 0.33900139 1 23 Zn
0.92991426 0.17318896 0.35181634 2 24 O
0.48375668 0.16223674 0.28281829 1 25 Zn
0.99347696 0.82768310 0.28318309 1 26 Zn
0.49409366 0.82861381 0.28651653 1 27 Zn
0.99269759 0.49500477 0.28905601 1 28 Zn
0.49138861 0.49413300 0.28346130 1 29 Zn
0.99441311 0.16185522 0.28675790 1 30 Zn
0.18896189 0.16024328 0.28709156 2 31 O
0.68697735 0.82933922 0.29052458 2 32 O
0.18751353 0.82801714 0.28748435 2 33 O
0.68728865 0.49325060 0.28972788 2 34 O
0.18592011 0.49671620 0.28694394 2 35 O
0.67961101 0.16314761 0.27925005 2 36 O
0.24383632 0.99411490 0.25182285 1 37 Zn
0.43524421 0.99177937 0.25196969 2 38 O
0.73808008 0.66151125 0.25281009 1 39 Zn
0.93304144 0.65745782 0.25355800 2 40 O
0.24427983 0.66146364 0.25186926 1 41 Zn
0.43635307 0.66252519 0.25238686 2 42 O
0.74511944 0.33578836 0.25079899 1 43 Zn
0.93941585 0.33096205 0.25323328 2 44 O
0.23233090 0.32888987 0.25157396 1 45 Zn
0.43111932 0.33066453 0.25170711 2 46 O
0.74018263 0.98714912 0.25127684 1 47 Zn
0.93349485 0.99724599 0.25306513 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
0.79278606 0.20227470 0.42005221 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 1.1826 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000570 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.1853 -92231.0925 -92231.1005 0.1092 -3.5321
Dipole moment in unit cell = -0.0000 -0.0000 -5.9752 D
Electric field for dipole correction = 0.000000 0.000000 0.002880 Ry/Bohr/e
siesta: 2 -92232.7187 -92230.9036 -92230.9115 0.4824 -3.8599
Dipole moment in unit cell = 0.0000 0.0000 0.4849 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e
siesta: 3 -92231.1597 -92231.0990 -92231.1239 0.0741 -3.5165
Dipole moment in unit cell = 0.0000 0.0000 0.4007 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000193 Ry/Bohr/e
siesta: 4 -92231.1589 -92231.0999 -92231.1080 0.0681 -3.5167
Dipole moment in unit cell = 0.0000 0.0000 0.7455 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e
siesta: 5 -92231.1556 -92231.1164 -92231.1245 0.0237 -3.5486
Dipole moment in unit cell = 0.0000 0.0000 0.4914 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e
siesta: 6 -92231.1565 -92231.1210 -92231.1290 0.0148 -3.5509
Dipole moment in unit cell = 0.0000 0.0000 0.4534 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e
siesta: 7 -92231.1537 -92231.1248 -92231.1329 0.0118 -3.5428
Dipole moment in unit cell = 0.0000 0.0000 0.4495 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000217 Ry/Bohr/e
siesta: 8 -92231.1530 -92231.1390 -92231.1471 0.0093 -3.5261
Dipole moment in unit cell = 0.0000 0.0000 0.5503 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e
siesta: 9 -92231.1520 -92231.1434 -92231.1514 0.0033 -3.5283
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: 10 -92231.1516 -92231.1456 -92231.1536 0.0017 -3.5282
Dipole moment in unit cell = 0.0000 0.0000 0.5102 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e
siesta: 11 -92231.1514 -92231.1468 -92231.1549 0.0013 -3.5290
Dipole moment in unit cell = 0.0000 0.0000 0.4933 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e
siesta: 12 -92231.1515 -92231.1480 -92231.1561 0.0009 -3.5288
Dipole moment in unit cell = 0.0000 0.0000 0.4897 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
siesta: 13 -92231.1514 -92231.1494 -92231.1575 0.0002 -3.5295
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: E_KS(eV) = -92231.1495
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.899349 -4.780009 -0.331213
----------------------------------------
Max 1.376823
Res 0.368495 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.676320 constrained
Stress-tensor-Voigt (kbar): -19.17 -29.49 -16.10 0.52 -0.11 1.14
(Free)E + p*V (eV/cell) -92190.1990
Target enthalpy (eV/cell) -92231.1575
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 0.468 0.214 1.978 1.982 1.970 1.982 1.970 0.007
0.003 0.001 0.002 0.009 0.236 0.180 0.230
2 11.212 0.465 0.211 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.223
3 11.328 0.540 0.197 1.977 1.978 1.977 1.974 1.965 0.008
0.005 0.004 0.008 0.007 0.213 0.222 0.251
4 11.201 0.498 0.183 1.980 1.975 1.978 1.986 1.975 0.007
0.006 0.003 0.002 0.008 0.233 0.154 0.213
5 11.246 0.464 0.223 1.977 1.978 1.972 1.975 1.970 0.009
0.005 0.002 0.005 0.009 0.237 0.186 0.235
6 11.241 0.512 0.202 1.974 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.163 0.217
13 11.216 0.371 0.227 1.984 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.004 0.005 0.243 0.241 0.220
15 11.229 0.397 0.221 1.980 1.976 1.975 1.983 1.973 0.003
0.007 0.007 0.005 0.006 0.227 0.239 0.232
17 11.219 0.383 0.221 1.983 1.974 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.214
19 11.220 0.426 0.198 1.981 1.974 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.007 0.225 0.233 0.218
21 11.215 0.369 0.228 1.984 1.973 1.977 1.983 1.974 0.002
0.007 0.007 0.003 0.005 0.244 0.242 0.217
23 11.203 0.354 0.286 1.985 1.976 1.959 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.220 0.212 0.231
25 11.181 0.356 0.232 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.235 0.226 0.219
26 11.213 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.231
27 11.211 0.391 0.217 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.227 0.227
28 11.208 0.388 0.214 1.982 1.973 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.234 0.231 0.227
29 11.203 0.385 0.219 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.226
30 11.215 0.387 0.220 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.232
37 11.198 0.383 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.224
39 11.225 0.429 0.193 1.983 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.228
41 11.199 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.229 0.231 0.223
43 11.193 0.371 0.223 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.232 0.228
45 11.191 0.380 0.215 1.983 1.974 1.974 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.221
47 11.195 0.372 0.223 1.981 1.975 1.975 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.227
49 11.167 0.325 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 0.224
50 11.178 0.347 0.233 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.225
51 11.173 0.332 0.242 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
52 11.172 0.333 0.240 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.229 0.225
53 11.170 0.328 0.243 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
54 11.176 0.341 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
61 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
63 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.157 0.309 0.253 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
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 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.228
73 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 0.218
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 0.243 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 0.482 0.190 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 0.481 0.191 1.981 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 6.782 1.882 -0.047 1.659 1.884 1.675 -0.079 -0.141 -0.081
0.007 0.006 0.006 0.006 0.005
8 6.779 1.887 -0.047 1.704 1.849 1.653 -0.084 -0.137 -0.077
0.007 0.006 0.007 0.007 0.005
9 6.746 1.829 -0.028 1.763 1.738 1.701 -0.102 -0.092 -0.088
0.007 0.004 0.003 0.006 0.004
10 6.775 1.887 -0.048 1.704 1.846 1.655 -0.085 -0.129 -0.084
0.008 0.005 0.006 0.006 0.005
11 6.691 1.855 -0.031 1.720 1.715 1.658 -0.093 -0.089 -0.071
0.007 0.005 0.005 0.005 0.005
12 6.774 1.886 -0.046 1.708 1.839 1.648 -0.084 -0.134 -0.074
0.007 0.006 0.007 0.007 0.006
14 6.805 1.874 -0.050 1.734 1.719 1.801 -0.096 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.814 1.870 -0.050 1.725 1.763 1.780 -0.096 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.795 1.875 -0.049 1.716 1.735 1.780 -0.089 -0.098 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.780 1.873 -0.046 1.729 1.726 1.763 -0.094 -0.097 -0.105
0.007 0.006 0.005 0.007 0.006
22 6.810 1.876 -0.051 1.719 1.727 1.812 -0.092 -0.100 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.755 1.886 -0.054 1.748 1.707 1.732 -0.101 -0.095 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.810 1.865 -0.046 1.767 1.740 1.764 -0.103 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.797 1.864 -0.044 1.770 1.713 1.770 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.799 1.862 -0.043 1.768 1.736 1.753 -0.103 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.791 1.863 -0.042 1.764 1.713 1.767 -0.102 -0.099 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.863 -0.045 1.765 1.740 1.765 -0.103 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
36 6.826 1.863 -0.047 1.782 1.720 1.789 -0.112 -0.092 -0.112
0.008 0.007 0.007 0.008 0.006
38 6.829 1.861 -0.046 1.760 1.758 1.778 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.805 1.859 -0.042 1.753 1.747 1.763 -0.100 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.821 1.861 -0.045 1.759 1.754 1.772 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.813 1.861 -0.043 1.762 1.746 1.764 -0.102 -0.103 -0.106
0.007 0.006 0.006 0.008 0.006
46 6.822 1.859 -0.044 1.747 1.754 1.786 -0.099 -0.104 -0.111
0.008 0.007 0.006 0.008 0.006
48 6.812 1.859 -0.043 1.752 1.755 1.767 -0.100 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.827 1.858 -0.045 1.768 1.745 1.783 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.767 1.758 1.776 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.839 1.858 -0.046 1.772 1.754 1.787 -0.107 -0.106 -0.110
0.008 0.007 0.006 0.009 0.006
60 6.836 1.858 -0.045 1.770 1.757 1.782 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.843 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
64 6.841 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -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 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.766 1.780 1.774 -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 1.812 -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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.672 1.332 0.012 0.224 0.366 0.308 0.042 0.019 0.057
0.065 0.053 0.066 0.055 0.072
mulliken: Qtot = 867.000
cgvc: Finished line minimization 41. Mean atomic displacement = 0.0368
* Maximum dynamic memory allocated = 970 MB
siesta: ==============================
Begin CG move = 107
==============================
outcoor: Atomic coordinates (fractional):
1.00404780 0.66043352 0.37390507 1 1 Zn
0.50471398 0.66162640 0.37676556 1 2 Zn
1.01858633 0.32478626 0.39075763 1 3 Zn
0.48331718 0.32598587 0.37976727 1 4 Zn
1.00403936 0.99735386 0.37594149 1 5 Zn
0.52606909 0.99661822 0.37673196 1 6 Zn
0.68455264 0.66254723 0.38852549 2 7 O
0.18316448 0.66316166 0.38664783 2 8 O
0.67670720 0.30396426 0.38771178 2 9 O
0.20395264 0.32687649 0.38719535 2 10 O
0.71233418 1.02767296 0.39101764 2 11 O
0.18332704 0.99455191 0.38708176 2 12 O
0.23821546 0.15598358 0.35297896 1 13 Zn
0.43783375 0.15438925 0.34951450 2 14 O
0.73923265 0.82803161 0.35624570 1 15 Zn
0.92902788 0.83025902 0.34963505 2 16 O
0.23654474 0.82910727 0.35400516 1 17 Zn
0.43752458 0.83564693 0.35283709 2 18 O
0.73693719 0.49304630 0.35692699 1 19 Zn
0.93385943 0.48115772 0.35601000 2 20 O
0.23547056 0.49866985 0.35307858 1 21 Zn
0.43391377 0.49541616 0.35016314 2 22 O
0.73546985 0.16221871 0.33706473 1 23 Zn
0.92816867 0.17238359 0.35178987 2 24 O
0.48153522 0.16248550 0.28288762 1 25 Zn
0.99430369 0.82749946 0.28339820 1 26 Zn
0.49405966 0.82826482 0.28634006 1 27 Zn
0.99282248 0.49440872 0.28988210 1 28 Zn
0.49204514 0.49414891 0.28370369 1 29 Zn
0.99506797 0.16277642 0.28690419 1 30 Zn
0.18902255 0.16027796 0.28711339 2 31 O
0.68717705 0.82906788 0.29059093 2 32 O
0.18730770 0.82793809 0.28748073 2 33 O
0.68652664 0.49345404 0.29027537 2 34 O
0.18608748 0.49679440 0.28715089 2 35 O
0.67718531 0.16276151 0.27788692 2 36 O
0.24296075 0.99373126 0.25184323 1 37 Zn
0.43530003 0.99087884 0.25191449 2 38 O
0.73816575 0.66074586 0.25298188 1 39 Zn
0.93320226 0.65734625 0.25374938 2 40 O
0.24331915 0.66164141 0.25193600 1 41 Zn
0.43670472 0.66346485 0.25244879 2 42 O
0.74597281 0.33844337 0.25079516 1 43 Zn
0.93998573 0.33056854 0.25350398 2 44 O
0.23346544 0.32916888 0.25182048 1 45 Zn
0.42971775 0.33061585 0.25153290 2 46 O
0.74139433 0.98534348 0.25114859 1 47 Zn
0.93389146 0.99733922 0.25317228 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
0.79483828 0.19201198 0.41846519 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 0.1426 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000069 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.3129 -92231.1837 -92231.1918 0.1524 -3.5398
Dipole moment in unit cell = 0.0000 0.0000 3.9633 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001910 Ry/Bohr/e
siesta: 2 -92231.8415 -92231.1263 -92231.1345 0.2259 -3.7227
Dipole moment in unit cell = 0.0000 0.0000 1.0349 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000499 Ry/Bohr/e
siesta: 3 -92231.2853 -92231.2037 -92231.2148 0.0521 -3.5476
Dipole moment in unit cell = 0.0000 0.0000 1.0706 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000516 Ry/Bohr/e
siesta: 4 -92231.2865 -92231.2037 -92231.2117 0.0495 -3.5489
Dipole moment in unit cell = 0.0000 0.0000 0.5559 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e
siesta: 5 -92231.2789 -92231.2247 -92231.2328 0.0223 -3.5108
Dipole moment in unit cell = 0.0000 0.0000 0.3327 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000160 Ry/Bohr/e
siesta: 6 -92231.2798 -92231.2283 -92231.2364 0.0192 -3.5073
Dipole moment in unit cell = 0.0000 0.0000 0.7104 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e
siesta: 7 -92231.2723 -92231.2410 -92231.2492 0.0113 -3.5351
Dipole moment in unit cell = 0.0000 0.0000 0.5445 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000262 Ry/Bohr/e
siesta: 8 -92231.2729 -92231.2496 -92231.2577 0.0105 -3.5365
Dipole moment in unit cell = 0.0000 0.0000 0.4417 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e
siesta: 9 -92231.2704 -92231.2580 -92231.2661 0.0027 -3.5303
Dipole moment in unit cell = 0.0000 0.0000 0.4817 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e
siesta: 10 -92231.2700 -92231.2597 -92231.2678 0.0019 -3.5303
Dipole moment in unit cell = 0.0000 0.0000 0.4949 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e
siesta: 11 -92231.2698 -92231.2634 -92231.2715 0.0014 -3.5306
Dipole moment in unit cell = 0.0000 0.0000 0.4964 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e
siesta: 12 -92231.2698 -92231.2640 -92231.2721 0.0012 -3.5308
Dipole moment in unit cell = 0.0000 0.0000 0.5007 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e
siesta: 13 -92231.2697 -92231.2667 -92231.2748 0.0003 -3.5294
Dipole moment in unit cell = 0.0000 0.0000 0.4994 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e
siesta: E_KS(eV) = -92231.2669
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.587456 -4.781569 -0.756145
----------------------------------------
Max 1.375498
Res 0.359041 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.465138 constrained
Stress-tensor-Voigt (kbar): -19.23 -28.89 -15.45 0.11 -0.33 1.25
(Free)E + p*V (eV/cell) -92191.0642
Target enthalpy (eV/cell) -92231.2750
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 0.469 0.214 1.978 1.982 1.969 1.982 1.970 0.008
0.003 0.001 0.002 0.009 0.236 0.181 0.231
2 11.216 0.469 0.209 1.979 1.980 1.973 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.175 0.222
3 11.346 0.566 0.187 1.977 1.978 1.977 1.975 1.966 0.008
0.005 0.004 0.008 0.007 0.210 0.224 0.253
4 11.200 0.494 0.186 1.979 1.976 1.977 1.985 1.975 0.007
0.005 0.002 0.002 0.008 0.233 0.155 0.214
5 11.248 0.462 0.224 1.977 1.978 1.972 1.975 1.969 0.009
0.005 0.003 0.005 0.009 0.237 0.189 0.235
6 11.244 0.516 0.202 1.973 1.981 1.975 1.975 1.975 0.007
0.004 0.003 0.004 0.009 0.242 0.161 0.216
13 11.215 0.373 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.219
15 11.232 0.401 0.220 1.980 1.976 1.975 1.982 1.973 0.003
0.007 0.007 0.005 0.006 0.225 0.239 0.233
17 11.216 0.384 0.219 1.982 1.974 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.214
19 11.220 0.427 0.196 1.981 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.007 0.226 0.232 0.218
21 11.215 0.372 0.227 1.984 1.973 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.244 0.242 0.217
23 11.209 0.364 0.284 1.985 1.977 1.959 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.218 0.210 0.232
25 11.181 0.357 0.231 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.235 0.226 0.219
26 11.212 0.388 0.216 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.231
27 11.208 0.387 0.218 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.227 0.226
28 11.214 0.395 0.211 1.983 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.234 0.231 0.228
29 11.206 0.390 0.216 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.225
30 11.214 0.384 0.221 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.233
37 11.198 0.383 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.224
39 11.229 0.432 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.005 0.225 0.233 0.229
41 11.199 0.391 0.209 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.199 0.376 0.222 1.981 1.976 1.975 1.980 1.976 0.005
0.006 0.006 0.005 0.006 0.225 0.233 0.229
45 11.188 0.375 0.217 1.983 1.974 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.221
47 11.195 0.371 0.224 1.981 1.975 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.228
49 11.166 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 0.224
50 11.179 0.349 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.225
51 11.173 0.333 0.241 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.172 0.335 0.239 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.228 0.225
53 11.168 0.328 0.243 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.224
54 11.176 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 0.227 0.226
61 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
63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.158 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.482 0.190 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.883 -0.047 1.659 1.883 1.672 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.780 1.886 -0.047 1.704 1.852 1.652 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.007 0.005
9 6.734 1.826 -0.026 1.758 1.735 1.690 -0.100 -0.091 -0.084
0.007 0.004 0.003 0.006 0.004
10 6.774 1.886 -0.047 1.701 1.843 1.660 -0.083 -0.128 -0.086
0.008 0.005 0.006 0.006 0.005
11 6.698 1.841 -0.027 1.738 1.715 1.663 -0.098 -0.089 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.776 1.884 -0.046 1.708 1.842 1.648 -0.084 -0.134 -0.074
0.007 0.006 0.007 0.007 0.006
14 6.804 1.874 -0.050 1.735 1.717 1.799 -0.096 -0.097 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.811 1.870 -0.049 1.727 1.762 1.777 -0.097 -0.106 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.787 1.875 -0.048 1.714 1.734 1.772 -0.089 -0.097 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.784 1.874 -0.047 1.731 1.727 1.764 -0.094 -0.098 -0.105
0.007 0.006 0.005 0.007 0.007
22 6.807 1.875 -0.050 1.717 1.726 1.811 -0.092 -0.099 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.754 1.886 -0.055 1.753 1.705 1.731 -0.102 -0.096 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.810 1.865 -0.046 1.766 1.742 1.761 -0.103 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.044 1.769 1.709 1.772 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.802 1.863 -0.043 1.768 1.739 1.753 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.792 1.863 -0.042 1.767 1.714 1.765 -0.103 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.766 1.740 1.764 -0.103 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.820 1.865 -0.047 1.781 1.714 1.784 -0.112 -0.090 -0.111
0.008 0.007 0.007 0.008 0.006
38 6.828 1.860 -0.046 1.759 1.756 1.779 -0.103 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.802 1.860 -0.041 1.753 1.744 1.760 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.819 1.861 -0.045 1.757 1.753 1.772 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.812 1.862 -0.043 1.763 1.746 1.763 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
46 6.823 1.859 -0.044 1.750 1.755 1.784 -0.100 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
48 6.811 1.859 -0.043 1.753 1.755 1.764 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.758 1.776 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.834 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108
0.009 0.007 0.007 0.008 0.006
59 6.838 1.858 -0.046 1.771 1.755 1.786 -0.107 -0.106 -0.110
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.769 1.759 1.781 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
64 6.841 1.860 -0.048 1.766 1.776 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.860 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.661 1.270 0.013 0.226 0.378 0.308 0.051 0.020 0.064
0.071 0.058 0.067 0.059 0.076
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 971 MB
siesta: ==============================
Begin CG move = 108
==============================
outcoor: Atomic coordinates (fractional):
1.00442670 0.65916287 0.37404453 1 1 Zn
0.50526905 0.66045315 0.37693168 1 2 Zn
1.01598509 0.32424537 0.39227054 1 3 Zn
0.48721130 0.32487903 0.37966234 1 4 Zn
1.00356441 0.99768849 0.37654245 1 5 Zn
0.52888957 0.99740233 0.37655236 1 6 Zn
0.68318537 0.66357867 0.38916614 2 7 O
0.18358842 0.66314639 0.38642010 2 8 O
0.67799981 0.30320128 0.38694296 2 9 O
0.20308939 0.32651015 0.38751927 2 10 O
0.71656053 1.03081702 0.39117016 2 11 O
0.18311302 0.99524094 0.38692513 2 12 O
0.23789008 0.15690280 0.35343256 1 13 Zn
0.43845698 0.15389903 0.34981535 2 14 O
0.73994338 0.82798283 0.35651079 1 15 Zn
0.92926727 0.83108615 0.34957993 2 16 O
0.23697778 0.82901122 0.35422165 1 17 Zn
0.43809760 0.83791978 0.35281490 2 18 O
0.73783948 0.49245667 0.35730788 1 19 Zn
0.93307361 0.48181125 0.35685121 2 20 O
0.23496874 0.49704236 0.35327539 1 21 Zn
0.43415168 0.49470839 0.35036429 2 22 O
0.73565969 0.16350042 0.33512807 1 23 Zn
0.92642307 0.17157821 0.35176340 2 24 O
0.47931376 0.16273425 0.28295696 1 25 Zn
0.99513042 0.82731583 0.28361332 1 26 Zn
0.49402565 0.82791583 0.28616360 1 27 Zn
0.99294736 0.49381266 0.29070818 1 28 Zn
0.49270168 0.49416483 0.28394608 1 29 Zn
0.99572284 0.16369762 0.28705049 1 30 Zn
0.18908321 0.16031264 0.28713523 2 31 O
0.68737676 0.82879655 0.29065727 2 32 O
0.18710187 0.82785905 0.28747711 2 33 O
0.68576464 0.49365749 0.29082286 2 34 O
0.18625485 0.49687260 0.28735785 2 35 O
0.67475960 0.16237541 0.27652379 2 36 O
0.24208519 0.99334762 0.25186360 1 37 Zn
0.43535586 0.98997830 0.25185929 2 38 O
0.73825141 0.65998048 0.25315367 1 39 Zn
0.93336307 0.65723469 0.25394076 2 40 O
0.24235847 0.66181917 0.25200274 1 41 Zn
0.43705637 0.66440451 0.25251072 2 42 O
0.74682619 0.34109838 0.25079133 1 43 Zn
0.94055562 0.33017503 0.25377468 2 44 O
0.23459998 0.32944789 0.25206699 1 45 Zn
0.42831619 0.33056717 0.25135870 2 46 O
0.74260603 0.98353784 0.25102035 1 47 Zn
0.93428807 0.99743245 0.25327942 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
0.79689049 0.18174925 0.41687817 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 0.2681 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000129 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.2326 -92231.1680 -92231.1761 0.1629 -3.5458
Dipole moment in unit cell = 0.0000 0.0000 2.5070 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001208 Ry/Bohr/e
siesta: 2 -92231.4818 -92231.1034 -92231.1116 0.2061 -3.5659
Dipole moment in unit cell = 0.0000 0.0000 1.0020 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e
siesta: 3 -92231.2068 -92231.1740 -92231.1830 0.0379 -3.5359
Dipole moment in unit cell = 0.0000 0.0000 0.9660 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: 4 -92231.2055 -92231.1745 -92231.1826 0.0375 -3.5347
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: 5 -92231.2055 -92231.1743 -92231.1825 0.0210 -3.5060
Dipole moment in unit cell = 0.0000 0.0000 0.4866 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e
siesta: 6 -92231.2030 -92231.1751 -92231.1833 0.0198 -3.5097
Dipole moment in unit cell = 0.0000 0.0000 0.5678 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e
siesta: 7 -92231.1977 -92231.1786 -92231.1868 0.0108 -3.5399
Dipole moment in unit cell = 0.0000 0.0000 0.6191 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000298 Ry/Bohr/e
siesta: 8 -92231.1960 -92231.1809 -92231.1891 0.0100 -3.5390
Dipole moment in unit cell = 0.0000 0.0000 0.4958 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e
siesta: 9 -92231.1948 -92231.1843 -92231.1925 0.0023 -3.5324
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: 10 -92231.1947 -92231.1849 -92231.1931 0.0021 -3.5325
Dipole moment in unit cell = 0.0000 0.0000 0.5062 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000244 Ry/Bohr/e
siesta: 11 -92231.1946 -92231.1886 -92231.1968 0.0009 -3.5319
Dipole moment in unit cell = 0.0000 0.0000 0.5114 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e
siesta: 12 -92231.1946 -92231.1915 -92231.1996 0.0003 -3.5309
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: E_KS(eV) = -92231.1916
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.589836 -4.629074 -1.157413
----------------------------------------
Max 1.377207
Res 0.375628 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.842066 constrained
Stress-tensor-Voigt (kbar): -19.63 -28.67 -14.86 -0.44 -0.72 1.20
(Free)E + p*V (eV/cell) -92191.2532
Target enthalpy (eV/cell) -92231.1998
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 0.469 0.215 1.978 1.982 1.969 1.982 1.970 0.008
0.003 0.001 0.002 0.009 0.236 0.181 0.231
2 11.219 0.474 0.208 1.979 1.980 1.973 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.176 0.221
3 11.366 0.594 0.178 1.977 1.978 1.978 1.976 1.966 0.008
0.005 0.004 0.008 0.007 0.208 0.225 0.254
4 11.200 0.490 0.188 1.979 1.976 1.977 1.985 1.975 0.007
0.005 0.002 0.002 0.008 0.233 0.156 0.215
5 11.251 0.460 0.227 1.977 1.977 1.972 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.237 0.193 0.235
6 11.248 0.519 0.202 1.971 1.981 1.976 1.974 1.976 0.007
0.005 0.003 0.004 0.009 0.244 0.159 0.216
13 11.214 0.374 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.218
15 11.235 0.406 0.220 1.979 1.976 1.975 1.982 1.973 0.003
0.007 0.007 0.005 0.006 0.222 0.239 0.234
17 11.214 0.386 0.218 1.982 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.241 0.241 0.214
19 11.219 0.427 0.195 1.981 1.976 1.977 1.983 1.974 0.005
0.007 0.007 0.005 0.007 0.227 0.231 0.218
21 11.216 0.374 0.225 1.984 1.973 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.244 0.242 0.217
23 11.216 0.376 0.283 1.985 1.977 1.959 1.972 1.978 0.002
0.008 0.006 0.006 0.005 0.216 0.209 0.232
25 11.182 0.358 0.231 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.235 0.226 0.219
26 11.211 0.386 0.216 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.231
27 11.205 0.383 0.220 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.227 0.226
28 11.220 0.402 0.209 1.983 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.234 0.231 0.229
29 11.208 0.395 0.214 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.235 0.225 0.225
30 11.213 0.380 0.224 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.234
37 11.198 0.383 0.214 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.224
39 11.233 0.436 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.005 0.225 0.234 0.229
41 11.199 0.392 0.208 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.207 0.381 0.222 1.981 1.976 1.975 1.979 1.976 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.230
45 11.186 0.370 0.219 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.222
47 11.195 0.369 0.226 1.981 1.975 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.228
49 11.164 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.224
50 11.180 0.351 0.231 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.225
51 11.173 0.334 0.241 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.172 0.336 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.227 0.226
53 11.166 0.327 0.243 1.980 1.975 1.976 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
54 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 0.227 0.226
61 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
63 11.160 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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
67 11.159 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 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 11.147 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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
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 0.243 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 0.168 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.778 1.884 -0.047 1.659 1.881 1.670 -0.081 -0.141 -0.077
0.007 0.006 0.006 0.006 0.005
8 6.781 1.885 -0.047 1.703 1.856 1.652 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.007 0.005
9 6.724 1.826 -0.024 1.751 1.734 1.681 -0.098 -0.090 -0.079
0.007 0.004 0.003 0.006 0.004
10 6.772 1.885 -0.047 1.697 1.841 1.665 -0.082 -0.128 -0.088
0.007 0.005 0.006 0.006 0.005
11 6.720 1.832 -0.027 1.768 1.721 1.673 -0.108 -0.091 -0.075
0.007 0.006 0.004 0.005 0.005
12 6.777 1.882 -0.045 1.707 1.844 1.649 -0.084 -0.134 -0.074
0.007 0.006 0.006 0.006 0.006
14 6.802 1.874 -0.049 1.736 1.716 1.797 -0.095 -0.097 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.809 1.869 -0.048 1.729 1.760 1.774 -0.097 -0.106 -0.105
0.008 0.006 0.005 0.008 0.006
18 6.779 1.875 -0.047 1.713 1.732 1.764 -0.089 -0.096 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.788 1.875 -0.048 1.732 1.728 1.765 -0.094 -0.099 -0.105
0.008 0.006 0.005 0.007 0.007
22 6.805 1.875 -0.050 1.714 1.725 1.810 -0.091 -0.099 -0.114
0.008 0.006 0.006 0.008 0.006
24 6.753 1.886 -0.056 1.757 1.703 1.730 -0.104 -0.096 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.810 1.865 -0.046 1.766 1.745 1.759 -0.103 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
32 6.793 1.865 -0.044 1.767 1.706 1.773 -0.104 -0.099 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.805 1.863 -0.044 1.768 1.741 1.753 -0.103 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.794 1.864 -0.043 1.770 1.714 1.763 -0.104 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.767 1.740 1.763 -0.103 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.812 1.868 -0.047 1.778 1.707 1.778 -0.112 -0.087 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.826 1.860 -0.045 1.759 1.755 1.780 -0.103 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.798 1.860 -0.041 1.753 1.742 1.758 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.817 1.861 -0.044 1.756 1.751 1.773 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
44 6.811 1.862 -0.044 1.763 1.745 1.761 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
46 6.825 1.859 -0.044 1.753 1.757 1.782 -0.101 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
48 6.810 1.859 -0.043 1.753 1.756 1.762 -0.101 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.824 1.858 -0.044 1.767 1.743 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.769 1.757 1.776 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.833 1.858 -0.045 1.770 1.759 1.776 -0.106 -0.106 -0.108
0.009 0.006 0.007 0.008 0.006
59 6.836 1.858 -0.046 1.769 1.756 1.785 -0.106 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.767 1.760 1.781 -0.106 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.841 1.860 -0.048 1.766 1.776 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 1.859 -0.048 1.766 1.781 1.772 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.860 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.875 1.642 -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 1.874 1.644 -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 1.642 -0.083 -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 1.643 -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 1.874 1.644 -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 2.629 1.194 0.016 0.225 0.388 0.304 0.058 0.022 0.071
0.076 0.063 0.069 0.062 0.081
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 972 MB
siesta: ==============================
Begin CG move = 109
==============================
outcoor: Atomic coordinates (fractional):
1.00410164 0.66025297 0.37392489 1 1 Zn
0.50479286 0.66145969 0.37678917 1 2 Zn
1.01821671 0.32470940 0.39097260 1 3 Zn
0.48387050 0.32582860 0.37975236 1 4 Zn
1.00397187 0.99740141 0.37602688 1 5 Zn
0.52646986 0.99672964 0.37670644 1 6 Zn
0.68435836 0.66269379 0.38861653 2 7 O
0.18322472 0.66315949 0.38661547 2 8 O
0.67689088 0.30385585 0.38760254 2 9 O
0.20382998 0.32682444 0.38724138 2 10 O
0.71293471 1.02811971 0.39103932 2 11 O
0.18329663 0.99464982 0.38705950 2 12 O
0.23816923 0.15611420 0.35304342 1 13 Zn
0.43792231 0.15431960 0.34955725 2 14 O
0.73933364 0.82802468 0.35628337 1 15 Zn
0.92906190 0.83037655 0.34962722 2 16 O
0.23660627 0.82909362 0.35403592 1 17 Zn
0.43760600 0.83596988 0.35283394 2 18 O
0.73706540 0.49296252 0.35698111 1 19 Zn
0.93374777 0.48125059 0.35612953 2 20 O
0.23539926 0.49843860 0.35310655 1 21 Zn
0.43394758 0.49531559 0.35019172 2 22 O
0.73549683 0.16240083 0.33678954 1 23 Zn
0.92792063 0.17226915 0.35178611 2 24 O
0.48121957 0.16252084 0.28289748 1 25 Zn
0.99442116 0.82747337 0.28342877 1 26 Zn
0.49405482 0.82821523 0.28631499 1 27 Zn
0.99284022 0.49432402 0.28999948 1 28 Zn
0.49213843 0.49415118 0.28373813 1 29 Zn
0.99516102 0.16290731 0.28692498 1 30 Zn
0.18903117 0.16028289 0.28711650 2 31 O
0.68720543 0.82902933 0.29060035 2 32 O
0.18727845 0.82792686 0.28748021 2 33 O
0.68641837 0.49348295 0.29035317 2 34 O
0.18611126 0.49680551 0.28718030 2 35 O
0.67684063 0.16270665 0.27769323 2 36 O
0.24283634 0.99367675 0.25184612 1 37 Zn
0.43530797 0.99075088 0.25190665 2 38 O
0.73817792 0.66063711 0.25300629 1 39 Zn
0.93322511 0.65733040 0.25377657 2 40 O
0.24318264 0.66166667 0.25194548 1 41 Zn
0.43675469 0.66359837 0.25245759 2 42 O
0.74609407 0.33882063 0.25079462 1 43 Zn
0.94006671 0.33051262 0.25354244 2 44 O
0.23362665 0.32920853 0.25185550 1 45 Zn
0.42951860 0.33060894 0.25150815 2 46 O
0.74156651 0.98508691 0.25113037 1 47 Zn
0.93394782 0.99735246 0.25318750 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
0.79512988 0.19055372 0.41823968 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 1.2201 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 -92231.3219 -92231.2425 -92231.2506 0.1552 -3.5365
Dipole moment in unit cell = -0.0000 -0.0000 -6.2353 D
Electric field for dipole correction = 0.000000 0.000000 0.003005 Ry/Bohr/e
siesta: 2 -92233.0726 -92230.9851 -92230.9931 0.5569 -3.8174
Dipole moment in unit cell = 0.0000 0.0000 0.5245 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000253 Ry/Bohr/e
siesta: 3 -92231.2887 -92231.2464 -92231.2676 0.1113 -3.5184
Dipole moment in unit cell = 0.0000 0.0000 0.3569 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000172 Ry/Bohr/e
siesta: 4 -92231.2862 -92231.2468 -92231.2549 0.0979 -3.5178
Dipole moment in unit cell = 0.0000 0.0000 0.7524 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 5 -92231.2793 -92231.2519 -92231.2601 0.0694 -3.5405
Dipole moment in unit cell = 0.0000 0.0000 0.5057 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000244 Ry/Bohr/e
siesta: 6 -92231.2799 -92231.2513 -92231.2593 0.0229 -3.5550
Dipole moment in unit cell = 0.0000 0.0000 0.5134 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: 7 -92231.2762 -92231.2533 -92231.2614 0.0193 -3.5472
Dipole moment in unit cell = 0.0000 0.0000 0.4602 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e
siesta: 8 -92231.2752 -92231.2582 -92231.2663 0.0098 -3.5232
Dipole moment in unit cell = 0.0000 0.0000 0.5844 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e
siesta: 9 -92231.2733 -92231.2626 -92231.2707 0.0034 -3.5294
Dipole moment in unit cell = 0.0000 0.0000 0.5223 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e
siesta: 10 -92231.2729 -92231.2641 -92231.2722 0.0025 -3.5286
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: 11 -92231.2727 -92231.2655 -92231.2737 0.0018 -3.5295
Dipole moment in unit cell = 0.0000 0.0000 0.5082 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000245 Ry/Bohr/e
siesta: 12 -92231.2727 -92231.2676 -92231.2758 0.0012 -3.5295
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: 13 -92231.2728 -92231.2701 -92231.2782 0.0002 -3.5303
Dipole moment in unit cell = 0.0000 0.0000 0.4994 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e
siesta: E_KS(eV) = -92231.2702
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.404710 -4.788127 -1.000883
----------------------------------------
Max 1.375592
Res 0.359241 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.465987 constrained
Stress-tensor-Voigt (kbar): -19.29 -28.80 -15.34 0.05 -0.38 1.26
(Free)E + p*V (eV/cell) -92191.1569
Target enthalpy (eV/cell) -92231.2783
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 0.469 0.214 1.978 1.982 1.969 1.982 1.970 0.008
0.003 0.001 0.002 0.009 0.236 0.181 0.231
2 11.216 0.470 0.209 1.979 1.980 1.973 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.175 0.222
3 11.349 0.570 0.186 1.977 1.978 1.977 1.975 1.966 0.008
0.005 0.004 0.008 0.007 0.210 0.224 0.253
4 11.200 0.494 0.186 1.979 1.976 1.977 1.985 1.975 0.007
0.005 0.002 0.002 0.008 0.233 0.155 0.214
5 11.248 0.461 0.225 1.977 1.978 1.972 1.975 1.969 0.009
0.005 0.003 0.005 0.009 0.237 0.189 0.235
6 11.245 0.517 0.202 1.972 1.981 1.975 1.975 1.975 0.007
0.004 0.003 0.004 0.009 0.242 0.161 0.216
13 11.215 0.373 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.219
15 11.233 0.402 0.220 1.980 1.976 1.975 1.982 1.973 0.003
0.007 0.007 0.005 0.006 0.224 0.239 0.233
17 11.216 0.385 0.219 1.982 1.974 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.214
19 11.219 0.427 0.196 1.981 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.007 0.226 0.232 0.218
21 11.215 0.372 0.226 1.984 1.973 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.244 0.242 0.217
23 11.209 0.366 0.284 1.985 1.977 1.959 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.218 0.210 0.232
25 11.181 0.357 0.231 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.235 0.226 0.219
26 11.212 0.388 0.216 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.239 0.225 0.231
27 11.208 0.387 0.218 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.227 0.226
28 11.214 0.396 0.211 1.983 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.234 0.231 0.228
29 11.206 0.391 0.216 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.225
30 11.214 0.383 0.222 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.233
37 11.198 0.383 0.214 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.224
39 11.230 0.433 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.005 0.225 0.233 0.229
41 11.199 0.391 0.209 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.200 0.377 0.222 1.981 1.976 1.975 1.980 1.976 0.005
0.006 0.006 0.005 0.006 0.225 0.233 0.229
45 11.188 0.375 0.217 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.221
47 11.195 0.370 0.225 1.981 1.975 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.233 0.228
49 11.165 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 0.224
50 11.179 0.350 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.225
51 11.173 0.333 0.241 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.172 0.335 0.239 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.228 0.225
53 11.168 0.327 0.243 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.224
54 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 0.227 0.226
61 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
63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.158 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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
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 0.190 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.883 -0.047 1.659 1.883 1.672 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.780 1.886 -0.047 1.704 1.853 1.652 -0.084 -0.138 -0.077
0.007 0.006 0.006 0.007 0.005
9 6.732 1.826 -0.025 1.757 1.735 1.689 -0.100 -0.091 -0.083
0.007 0.004 0.003 0.006 0.004
10 6.774 1.886 -0.047 1.700 1.843 1.661 -0.083 -0.128 -0.086
0.008 0.005 0.006 0.006 0.005
11 6.700 1.839 -0.027 1.741 1.716 1.665 -0.099 -0.089 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.776 1.884 -0.046 1.708 1.842 1.649 -0.084 -0.134 -0.074
0.007 0.006 0.006 0.007 0.006
14 6.804 1.874 -0.050 1.735 1.717 1.799 -0.095 -0.097 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.811 1.870 -0.049 1.727 1.761 1.777 -0.097 -0.106 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.785 1.875 -0.048 1.714 1.734 1.771 -0.089 -0.097 -0.108
0.008 0.006 0.005 0.008 0.007
20 6.785 1.874 -0.047 1.731 1.727 1.765 -0.094 -0.098 -0.105
0.008 0.006 0.005 0.007 0.007
22 6.807 1.875 -0.050 1.716 1.726 1.811 -0.092 -0.099 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.754 1.886 -0.055 1.753 1.704 1.731 -0.102 -0.096 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.810 1.865 -0.046 1.766 1.743 1.761 -0.103 -0.104 -0.105
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.044 1.768 1.709 1.772 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.802 1.863 -0.043 1.768 1.739 1.753 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.793 1.864 -0.043 1.767 1.714 1.765 -0.103 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.766 1.740 1.764 -0.103 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
36 6.819 1.866 -0.047 1.780 1.713 1.783 -0.112 -0.090 -0.110
0.008 0.007 0.007 0.008 0.006
38 6.828 1.860 -0.045 1.759 1.756 1.779 -0.103 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.801 1.860 -0.041 1.753 1.744 1.760 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.819 1.861 -0.045 1.757 1.753 1.772 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.812 1.862 -0.044 1.763 1.746 1.763 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
46 6.824 1.859 -0.044 1.750 1.756 1.784 -0.100 -0.104 -0.110
0.008 0.007 0.006 0.008 0.006
48 6.811 1.859 -0.043 1.753 1.755 1.764 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.768 1.757 1.778 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.767 1.743 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.758 1.776 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.834 1.858 -0.045 1.770 1.759 1.777 -0.106 -0.106 -0.108
0.009 0.007 0.007 0.008 0.006
59 6.837 1.858 -0.046 1.771 1.755 1.786 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.768 1.759 1.781 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
64 6.841 1.860 -0.048 1.766 1.776 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.860 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.658 1.260 0.014 0.226 0.380 0.308 0.053 0.021 0.065
0.072 0.059 0.067 0.059 0.077
mulliken: Qtot = 867.000
cgvc: Finished line minimization 42. Mean atomic displacement = 0.0421
* Maximum dynamic memory allocated = 974 MB
siesta: ==============================
Begin CG move = 110
==============================
outcoor: Atomic coordinates (fractional):
1.00531728 0.66173830 0.37406181 1 1 Zn
0.50250777 0.66242516 0.37671904 1 2 Zn
1.01107461 0.32417163 0.39161186 1 3 Zn
0.48930834 0.32554302 0.37956814 1 4 Zn
1.00396720 0.99663970 0.37764148 1 5 Zn
0.52469987 0.99742444 0.37695337 1 6 Zn
0.68725707 0.66252099 0.38922381 2 7 O
0.18619959 0.66235708 0.38620051 2 8 O
0.68029940 0.30910763 0.38662073 2 9 O
0.20327882 0.32690330 0.38694173 2 10 O
0.71409043 1.02637278 0.39088168 2 11 O
0.18350368 0.99490466 0.38671605 2 12 O
0.23814858 0.15783789 0.35324400 1 13 Zn
0.43823358 0.15400613 0.35025814 2 14 O
0.74111931 0.82777718 0.35638923 1 15 Zn
0.93125014 0.82971639 0.34968109 2 16 O
0.23773226 0.82962573 0.35477946 1 17 Zn
0.43852443 0.83628696 0.35307262 2 18 O
0.73797680 0.49246496 0.35696151 1 19 Zn
0.93192783 0.48351624 0.35643176 2 20 O
0.23619997 0.49417877 0.35312404 1 21 Zn
0.43443915 0.49398973 0.35063937 2 22 O
0.73627818 0.16363148 0.33687354 1 23 Zn
0.92466781 0.16948195 0.35196269 2 24 O
0.48158936 0.16163375 0.28315201 1 25 Zn
0.99504997 0.82825165 0.28365086 1 26 Zn
0.49312724 0.82816845 0.28659582 1 27 Zn
0.99368600 0.49306479 0.28941134 1 28 Zn
0.49477267 0.49437055 0.28419456 1 29 Zn
0.99595604 0.16299404 0.28523578 1 30 Zn
0.18767702 0.16026634 0.28719542 2 31 O
0.68612919 0.82916405 0.29037213 2 32 O
0.18711136 0.82801830 0.28738075 2 33 O
0.68581845 0.49401061 0.29070592 2 34 O
0.18540571 0.49693199 0.28764484 2 35 O
0.67279679 0.16242849 0.27616306 2 36 O
0.24189070 0.99340150 0.25175487 1 37 Zn
0.43502917 0.99028364 0.25208142 2 38 O
0.73705544 0.66128704 0.25320168 1 39 Zn
0.93273162 0.65751813 0.25353471 2 40 O
0.24260137 0.66225176 0.25190195 1 41 Zn
0.43743649 0.66357768 0.25280902 2 42 O
0.74557492 0.33853455 0.25109559 1 43 Zn
0.93816875 0.32929565 0.25374303 2 44 O
0.23797834 0.32944875 0.25230541 1 45 Zn
0.42723616 0.33106252 0.25149608 2 46 O
0.74388579 0.98511767 0.25084383 1 47 Zn
0.93538924 0.99728544 0.25302124 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
0.79481778 0.18438331 0.41704039 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 0.4332 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000209 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.2924 -92231.2459 -92231.2540 0.0765 -3.5188
Dipole moment in unit cell = 0.0000 0.0000 2.0782 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001002 Ry/Bohr/e
siesta: 2 -92231.3962 -92231.1945 -92231.2026 0.1029 -3.6038
Dipole moment in unit cell = 0.0000 0.0000 1.1616 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000560 Ry/Bohr/e
siesta: 3 -92231.2682 -92231.2452 -92231.2537 0.0234 -3.5445
Dipole moment in unit cell = 0.0000 0.0000 1.2070 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e
siesta: 4 -92231.2705 -92231.2448 -92231.2529 0.0238 -3.5470
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: 5 -92231.2618 -92231.2362 -92231.2443 0.0242 -3.5157
Dipole moment in unit cell = 0.0000 0.0000 0.3602 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000174 Ry/Bohr/e
siesta: 6 -92231.2597 -92231.2363 -92231.2445 0.0167 -3.5154
Dipole moment in unit cell = 0.0000 0.0000 0.5630 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000271 Ry/Bohr/e
siesta: 7 -92231.2539 -92231.2360 -92231.2442 0.0071 -3.5295
Dipole moment in unit cell = 0.0000 0.0000 0.6218 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: 8 -92231.2526 -92231.2375 -92231.2457 0.0048 -3.5306
Dipole moment in unit cell = 0.0000 0.0000 0.5412 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000261 Ry/Bohr/e
siesta: 9 -92231.2511 -92231.2416 -92231.2497 0.0022 -3.5248
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: 10 -92231.2510 -92231.2433 -92231.2514 0.0016 -3.5253
Dipole moment in unit cell = 0.0000 0.0000 0.5583 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e
siesta: 11 -92231.2509 -92231.2460 -92231.2541 0.0008 -3.5249
Dipole moment in unit cell = 0.0000 0.0000 0.5551 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e
siesta: 12 -92231.2509 -92231.2478 -92231.2559 0.0004 -3.5240
Dipole moment in unit cell = 0.0000 0.0000 0.5576 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e
siesta: E_KS(eV) = -92231.2483
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.967696 -4.771065 -0.879578
----------------------------------------
Max 1.375600
Res 0.378232 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.829649 constrained
Stress-tensor-Voigt (kbar): -19.88 -29.32 -14.27 -0.03 -0.23 1.43
(Free)E + p*V (eV/cell) -92191.1083
Target enthalpy (eV/cell) -92231.2564
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 0.468 0.213 1.978 1.982 1.969 1.982 1.970 0.008
0.003 0.001 0.002 0.009 0.235 0.179 0.231
2 11.224 0.484 0.202 1.979 1.980 1.974 1.983 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.172 0.223
3 11.369 0.596 0.176 1.976 1.977 1.978 1.976 1.968 0.008
0.006 0.005 0.007 0.008 0.210 0.225 0.253
4 11.197 0.488 0.190 1.979 1.977 1.976 1.984 1.975 0.007
0.005 0.002 0.002 0.008 0.233 0.155 0.214
5 11.249 0.466 0.222 1.977 1.977 1.973 1.975 1.969 0.009
0.005 0.003 0.005 0.008 0.235 0.191 0.235
6 11.239 0.514 0.202 1.973 1.980 1.976 1.976 1.976 0.007
0.004 0.003 0.004 0.009 0.242 0.159 0.215
13 11.212 0.373 0.224 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.244 0.242 0.217
15 11.236 0.410 0.216 1.980 1.976 1.976 1.983 1.973 0.003
0.007 0.007 0.005 0.006 0.224 0.239 0.232
17 11.213 0.382 0.221 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.212
19 11.206 0.403 0.206 1.981 1.975 1.977 1.982 1.974 0.004
0.007 0.007 0.005 0.006 0.227 0.232 0.220
21 11.209 0.365 0.228 1.984 1.973 1.977 1.983 1.973 0.003
0.007 0.007 0.003 0.005 0.245 0.242 0.216
23 11.225 0.378 0.280 1.985 1.977 1.961 1.973 1.977 0.003
0.008 0.006 0.006 0.005 0.217 0.213 0.234
25 11.183 0.356 0.232 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.235 0.225 0.222
26 11.208 0.385 0.216 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.231
27 11.203 0.380 0.221 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.226
28 11.215 0.402 0.207 1.982 1.974 1.977 1.980 1.975 0.005
0.005 0.007 0.005 0.006 0.233 0.229 0.228
29 11.208 0.391 0.216 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.236 0.225 0.226
30 11.205 0.375 0.226 1.981 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.236 0.222 0.234
37 11.200 0.383 0.214 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.006 0.005 0.005 0.230 0.231 0.225
39 11.229 0.432 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.005 0.225 0.233 0.229
41 11.202 0.397 0.206 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.200 0.372 0.225 1.980 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.229
45 11.187 0.369 0.220 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.005 0.229 0.230 0.224
47 11.196 0.372 0.225 1.980 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.227
49 11.165 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 0.227 0.224
50 11.179 0.349 0.232 1.980 1.975 1.977 1.981 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 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.175 0.339 0.237 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.226
53 11.168 0.329 0.242 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
54 11.175 0.337 0.239 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 11.155 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.227 0.229
63 11.160 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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
67 11.158 0.310 0.253 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
69 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 0.229 0.227 0.229
71 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 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.243 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 0.168 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.768 1.886 -0.046 1.653 1.877 1.669 -0.078 -0.141 -0.081
0.007 0.006 0.006 0.006 0.005
8 6.780 1.885 -0.047 1.700 1.861 1.650 -0.083 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.734 1.827 -0.026 1.750 1.739 1.689 -0.099 -0.091 -0.081
0.008 0.005 0.004 0.006 0.004
10 6.771 1.884 -0.046 1.693 1.844 1.665 -0.079 -0.129 -0.091
0.007 0.005 0.006 0.005 0.005
11 6.707 1.835 -0.026 1.745 1.719 1.672 -0.102 -0.089 -0.074
0.007 0.006 0.004 0.005 0.005
12 6.782 1.880 -0.045 1.710 1.850 1.649 -0.085 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.803 1.874 -0.050 1.734 1.717 1.798 -0.094 -0.097 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.815 1.870 -0.050 1.733 1.757 1.780 -0.098 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.793 1.876 -0.049 1.714 1.736 1.778 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.786 1.872 -0.046 1.732 1.729 1.764 -0.095 -0.100 -0.104
0.008 0.006 0.005 0.007 0.006
22 6.806 1.875 -0.050 1.713 1.728 1.810 -0.091 -0.099 -0.114
0.009 0.006 0.006 0.008 0.006
24 6.748 1.885 -0.055 1.755 1.707 1.721 -0.103 -0.097 -0.097
0.006 0.006 0.007 0.007 0.006
31 6.809 1.865 -0.045 1.769 1.746 1.755 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.793 1.864 -0.043 1.767 1.710 1.770 -0.104 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.802 1.863 -0.044 1.765 1.742 1.751 -0.102 -0.105 -0.101
0.007 0.006 0.006 0.008 0.006
34 6.798 1.864 -0.043 1.770 1.722 1.761 -0.105 -0.102 -0.102
0.007 0.006 0.006 0.008 0.005
35 6.809 1.863 -0.045 1.769 1.743 1.758 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.809 1.866 -0.046 1.777 1.716 1.771 -0.110 -0.094 -0.106
0.008 0.007 0.006 0.008 0.006
38 6.826 1.860 -0.045 1.758 1.753 1.781 -0.103 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.797 1.859 -0.041 1.751 1.743 1.758 -0.100 -0.102 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.816 1.861 -0.044 1.755 1.750 1.772 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.817 1.861 -0.044 1.761 1.753 1.764 -0.101 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
46 6.825 1.859 -0.045 1.759 1.760 1.773 -0.104 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.819 1.860 -0.044 1.755 1.761 1.766 -0.101 -0.107 -0.105
0.008 0.006 0.006 0.008 0.006
55 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
56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.833 1.858 -0.045 1.770 1.759 1.776 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.767 1.757 1.781 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.768 1.761 1.780 -0.106 -0.107 -0.109
0.009 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.841 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 1.860 -0.048 1.766 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -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 6.842 1.859 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.655 1.226 0.014 0.226 0.385 0.301 0.059 0.028 0.070
0.075 0.062 0.067 0.061 0.080
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 975 MB
siesta: ==============================
Begin CG move = 111
==============================
outcoor: Atomic coordinates (fractional):
1.00469775 0.66098133 0.37399203 1 1 Zn
0.50367232 0.66193312 0.37675478 1 2 Zn
1.01471444 0.32444570 0.39128607 1 3 Zn
0.48653705 0.32568856 0.37966203 1 4 Zn
1.00396958 0.99702789 0.37681863 1 5 Zn
0.52560191 0.99707035 0.37682752 1 6 Zn
0.68577980 0.66260906 0.38891432 2 7 O
0.18468350 0.66276601 0.38641199 2 8 O
0.67856231 0.30643116 0.38712109 2 9 O
0.20355971 0.32686311 0.38709444 2 10 O
0.71350144 1.02726307 0.39096202 2 11 O
0.18339816 0.99477478 0.38689108 2 12 O
0.23815910 0.15695944 0.35314178 1 13 Zn
0.43807495 0.15416588 0.34990095 2 14 O
0.74020928 0.82790331 0.35633528 1 15 Zn
0.93013494 0.83005283 0.34965363 2 16 O
0.23715842 0.82935455 0.35440053 1 17 Zn
0.43805637 0.83612537 0.35295098 2 18 O
0.73751232 0.49271853 0.35697150 1 19 Zn
0.93285533 0.48236159 0.35627774 2 20 O
0.23579190 0.49634971 0.35311513 1 21 Zn
0.43418863 0.49466543 0.35041124 2 22 O
0.73587998 0.16300430 0.33683073 1 23 Zn
0.92632555 0.17090240 0.35187270 2 24 O
0.48140091 0.16208584 0.28302229 1 25 Zn
0.99472951 0.82785501 0.28353768 1 26 Zn
0.49359997 0.82819229 0.28645270 1 27 Zn
0.99325496 0.49370653 0.28971107 1 28 Zn
0.49343018 0.49425875 0.28396195 1 29 Zn
0.99555087 0.16294984 0.28609665 1 30 Zn
0.18836714 0.16027477 0.28715520 2 31 O
0.68667768 0.82909539 0.29048844 2 32 O
0.18719651 0.82797170 0.28743144 2 33 O
0.68612419 0.49374170 0.29052614 2 34 O
0.18576528 0.49686753 0.28740810 2 35 O
0.67485766 0.16257025 0.27694288 2 36 O
0.24237263 0.99354177 0.25180137 1 37 Zn
0.43517125 0.99052176 0.25199235 2 38 O
0.73762749 0.66095581 0.25310211 1 39 Zn
0.93298312 0.65742246 0.25365797 2 40 O
0.24289760 0.66195358 0.25192413 1 41 Zn
0.43708902 0.66358822 0.25262992 2 42 O
0.74583950 0.33868034 0.25094220 1 43 Zn
0.93913601 0.32991586 0.25364080 2 44 O
0.23576059 0.32932633 0.25207612 1 45 Zn
0.42839936 0.33083136 0.25150223 2 46 O
0.74270381 0.98510199 0.25098986 1 47 Zn
0.93465465 0.99731960 0.25310597 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
0.79497684 0.18752794 0.41765159 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 0.8042 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.3523 -92231.3060 -92231.3142 0.0439 -3.5376
Dipole moment in unit cell = -0.0000 -0.0000 -2.4120 D
Electric field for dipole correction = 0.000000 0.000000 0.001163 Ry/Bohr/e
siesta: 2 -92231.7117 -92231.2868 -92231.2949 0.1061 -3.6547
Dipole moment in unit cell = 0.0000 0.0000 0.3118 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000150 Ry/Bohr/e
siesta: 3 -92231.3454 -92231.3125 -92231.3211 0.0265 -3.5223
Dipole moment in unit cell = 0.0000 0.0000 0.3179 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000153 Ry/Bohr/e
siesta: 4 -92231.3451 -92231.3128 -92231.3210 0.0262 -3.5225
Dipole moment in unit cell = 0.0000 0.0000 0.5020 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000242 Ry/Bohr/e
siesta: 5 -92231.3435 -92231.3279 -92231.3361 0.0213 -3.5331
Dipole moment in unit cell = 0.0000 0.0000 0.7672 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e
siesta: 6 -92231.3430 -92231.3299 -92231.3380 0.0088 -3.5392
Dipole moment in unit cell = 0.0000 0.0000 0.5137 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000248 Ry/Bohr/e
siesta: 7 -92231.3400 -92231.3329 -92231.3410 0.0034 -3.5230
Dipole moment in unit cell = 0.0000 0.0000 0.5401 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e
siesta: 8 -92231.3397 -92231.3331 -92231.3412 0.0033 -3.5239
Dipole moment in unit cell = 0.0000 0.0000 0.5364 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000259 Ry/Bohr/e
siesta: 9 -92231.3391 -92231.3358 -92231.3439 0.0011 -3.5264
Dipole moment in unit cell = 0.0000 0.0000 0.5406 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000261 Ry/Bohr/e
siesta: 10 -92231.3391 -92231.3358 -92231.3439 0.0010 -3.5266
Dipole moment in unit cell = 0.0000 0.0000 0.5277 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e
siesta: 11 -92231.3391 -92231.3372 -92231.3453 0.0005 -3.5266
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: E_KS(eV) = -92231.3377
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.109041 -4.812870 -0.894848
----------------------------------------
Max 1.375912
Res 0.355205 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.405084 constrained
Stress-tensor-Voigt (kbar): -19.50 -29.04 -14.74 0.02 -0.34 1.35
(Free)E + p*V (eV/cell) -92191.3253
Target enthalpy (eV/cell) -92231.3458
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 0.468 0.213 1.978 1.982 1.969 1.982 1.970 0.008
0.003 0.001 0.002 0.009 0.236 0.180 0.231
2 11.220 0.477 0.206 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.222
3 11.359 0.583 0.181 1.977 1.978 1.978 1.976 1.967 0.008
0.006 0.005 0.007 0.008 0.210 0.224 0.253
4 11.198 0.491 0.188 1.979 1.976 1.977 1.985 1.975 0.007
0.005 0.002 0.002 0.008 0.233 0.155 0.214
5 11.248 0.463 0.223 1.977 1.977 1.972 1.975 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.190 0.235
6 11.242 0.515 0.202 1.973 1.981 1.976 1.975 1.976 0.007
0.004 0.003 0.004 0.009 0.242 0.160 0.216
13 11.214 0.373 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.218
15 11.234 0.406 0.218 1.980 1.976 1.976 1.982 1.973 0.003
0.007 0.007 0.005 0.006 0.224 0.239 0.233
17 11.215 0.383 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.213
19 11.213 0.415 0.201 1.981 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.227 0.232 0.219
21 11.212 0.369 0.227 1.984 1.973 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.244 0.242 0.217
23 11.217 0.373 0.281 1.985 1.977 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.218 0.211 0.233
25 11.182 0.357 0.231 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.235 0.225 0.220
26 11.210 0.386 0.216 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.225 0.231
27 11.206 0.384 0.220 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.226
28 11.215 0.399 0.209 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.230 0.228
29 11.207 0.391 0.216 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.236 0.225 0.226
30 11.210 0.380 0.224 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.234
37 11.199 0.383 0.214 1.983 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.225
39 11.230 0.433 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.005 0.225 0.233 0.229
41 11.201 0.394 0.207 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.200 0.374 0.224 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.233 0.229
45 11.188 0.372 0.218 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.195 0.371 0.225 1.981 1.976 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.225 0.234 0.227
49 11.165 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 0.227 0.224
50 11.179 0.349 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.225
51 11.174 0.335 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.173 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.232 0.227 0.226
53 11.168 0.328 0.243 1.980 1.975 1.976 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
54 11.176 0.339 0.237 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
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 0.227 0.229
63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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
67 11.158 0.309 0.253 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
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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
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 0.243 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 0.168 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.774 1.885 -0.046 1.656 1.880 1.671 -0.079 -0.141 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.780 1.885 -0.047 1.702 1.857 1.651 -0.083 -0.139 -0.077
0.007 0.006 0.006 0.006 0.005
9 6.733 1.827 -0.026 1.754 1.737 1.689 -0.100 -0.091 -0.082
0.007 0.005 0.004 0.006 0.004
10 6.772 1.885 -0.047 1.696 1.844 1.663 -0.081 -0.129 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.703 1.837 -0.026 1.743 1.717 1.668 -0.100 -0.089 -0.073
0.007 0.006 0.004 0.005 0.005
12 6.779 1.882 -0.045 1.709 1.846 1.649 -0.084 -0.134 -0.074
0.007 0.006 0.006 0.006 0.006
14 6.803 1.874 -0.050 1.734 1.717 1.798 -0.095 -0.097 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.813 1.870 -0.049 1.730 1.759 1.779 -0.097 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.789 1.876 -0.049 1.714 1.735 1.775 -0.089 -0.098 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.785 1.873 -0.047 1.732 1.728 1.764 -0.095 -0.099 -0.105
0.008 0.006 0.005 0.007 0.006
22 6.807 1.875 -0.050 1.714 1.727 1.811 -0.091 -0.099 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.751 1.885 -0.055 1.754 1.705 1.726 -0.103 -0.096 -0.099
0.007 0.006 0.007 0.007 0.006
31 6.810 1.865 -0.046 1.767 1.744 1.758 -0.104 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
32 6.794 1.864 -0.043 1.768 1.710 1.771 -0.104 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.802 1.863 -0.043 1.766 1.740 1.752 -0.103 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
34 6.795 1.864 -0.043 1.769 1.718 1.763 -0.104 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.814 1.866 -0.047 1.779 1.715 1.777 -0.111 -0.092 -0.108
0.008 0.007 0.006 0.008 0.006
38 6.827 1.860 -0.045 1.759 1.755 1.780 -0.103 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.799 1.860 -0.041 1.752 1.743 1.759 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.817 1.861 -0.044 1.756 1.751 1.772 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.814 1.862 -0.044 1.762 1.749 1.764 -0.102 -0.105 -0.106
0.007 0.006 0.006 0.008 0.006
46 6.824 1.859 -0.044 1.755 1.758 1.779 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.815 1.859 -0.043 1.754 1.758 1.765 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.834 1.858 -0.045 1.770 1.759 1.777 -0.106 -0.106 -0.108
0.009 0.007 0.007 0.008 0.006
59 6.835 1.858 -0.045 1.769 1.756 1.783 -0.106 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.768 1.760 1.781 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
62 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
64 6.841 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.859 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.657 1.244 0.014 0.226 0.383 0.304 0.056 0.024 0.067
0.073 0.061 0.067 0.060 0.078
mulliken: Qtot = 867.000
cgvc: Finished line minimization 43. Mean atomic displacement = 0.0206
* Maximum dynamic memory allocated = 977 MB
siesta: ==============================
Begin CG move = 112
==============================
outcoor: Atomic coordinates (fractional):
1.00610334 0.66133444 0.37412996 1 1 Zn
0.50504661 0.66219489 0.37690955 1 2 Zn
1.01338048 0.32435170 0.39106377 1 3 Zn
0.48735850 0.32601392 0.37958429 1 4 Zn
1.00385608 0.99640210 0.37740359 1 5 Zn
0.52446960 0.99698865 0.37713803 1 6 Zn
0.68605258 0.66240081 0.38902474 2 7 O
0.18648378 0.66165782 0.38607839 2 8 O
0.68176732 0.30898734 0.38682174 2 9 O
0.20048596 0.32637761 0.38705273 2 10 O
0.71222426 1.02506586 0.39076877 2 11 O
0.18390470 0.99513472 0.38678780 2 12 O
0.23792030 0.15853419 0.35310420 1 13 Zn
0.43800517 0.15460967 0.35026251 2 14 O
0.74198554 0.82712806 0.35619880 1 15 Zn
0.93172399 0.83015005 0.34971930 2 16 O
0.23771803 0.82938584 0.35498863 1 17 Zn
0.43832796 0.83596734 0.35311706 2 18 O
0.73769392 0.49378507 0.35688753 1 19 Zn
0.93268273 0.48384677 0.35614368 2 20 O
0.23595167 0.49422727 0.35309239 1 21 Zn
0.43483913 0.49394787 0.35070820 2 22 O
0.73466134 0.16325407 0.33612717 1 23 Zn
0.92496439 0.16883310 0.35186713 2 24 O
0.48166856 0.16181084 0.28302303 1 25 Zn
0.99469935 0.82767802 0.28359302 1 26 Zn
0.49327130 0.82845026 0.28658422 1 27 Zn
0.99358190 0.49368767 0.28939909 1 28 Zn
0.49461050 0.49416961 0.28418337 1 29 Zn
0.99552197 0.16248620 0.28581604 1 30 Zn
0.18763797 0.16028597 0.28720334 2 31 O
0.68617048 0.82970697 0.29041115 2 32 O
0.18739253 0.82810608 0.28749128 2 33 O
0.68649207 0.49388891 0.29051068 2 34 O
0.18542239 0.49688109 0.28751673 2 35 O
0.67425797 0.16235762 0.27704529 2 36 O
0.24213847 0.99361026 0.25183240 1 37 Zn
0.43451361 0.99050796 0.25208856 2 38 O
0.73677998 0.66148717 0.25322826 1 39 Zn
0.93256930 0.65776379 0.25349386 2 40 O
0.24301629 0.66186398 0.25197575 1 41 Zn
0.43721545 0.66286954 0.25284456 2 42 O
0.74487963 0.33794984 0.25111188 1 43 Zn
0.93709994 0.32968366 0.25355132 2 44 O
0.23538731 0.32947034 0.25212279 1 45 Zn
0.42860258 0.33121675 0.25173044 2 46 O
0.74411000 0.98550509 0.25090564 1 47 Zn
0.93540332 0.99694309 0.25285886 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
0.79445720 0.18630871 0.41727682 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)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.2668 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000129 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4003 -92231.4654 -92231.4735 0.0244 -3.5102
Dipole moment in unit cell = 0.0000 0.0000 4.1131 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001982 Ry/Bohr/e
siesta: 2 -92231.8084 -92231.3016 -92231.3098 0.0829 -3.8306
Dipole moment in unit cell = 0.0000 0.0000 0.9144 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e
siesta: 3 -92231.3936 -92231.4495 -92231.4617 0.0200 -3.5320
Dipole moment in unit cell = 0.0000 0.0000 0.8801 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000424 Ry/Bohr/e
siesta: 4 -92231.3929 -92231.4502 -92231.4582 0.0201 -3.5303
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: 5 -92231.3919 -92231.4158 -92231.4238 0.0102 -3.5338
Dipole moment in unit cell = 0.0000 0.0000 0.5194 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e
siesta: 6 -92231.3893 -92231.4007 -92231.4088 0.0114 -3.5187
Dipole moment in unit cell = 0.0000 0.0000 0.5345 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000258 Ry/Bohr/e
siesta: 7 -92231.3884 -92231.3943 -92231.4024 0.0085 -3.5195
Dipole moment in unit cell = 0.0000 0.0000 0.5613 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000271 Ry/Bohr/e
siesta: 8 -92231.3870 -92231.3856 -92231.3937 0.0030 -3.5208
Dipole moment in unit cell = 0.0000 0.0000 0.5567 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e
siesta: 9 -92231.3864 -92231.3845 -92231.3926 0.0019 -3.5200
Dipole moment in unit cell = 0.0000 0.0000 0.5561 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e
siesta: 10 -92231.3864 -92231.3845 -92231.3926 0.0019 -3.5200
Dipole moment in unit cell = 0.0000 0.0000 0.5564 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e
siesta: 11 -92231.3865 -92231.3853 -92231.3934 0.0003 -3.5196
Dipole moment in unit cell = 0.0000 0.0000 0.5573 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e
siesta: E_KS(eV) = -92231.3854
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.356081 -4.488702 -1.072074
----------------------------------------
Max 1.375079
Res 0.353002 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.262318 constrained
Stress-tensor-Voigt (kbar): -20.24 -29.19 -14.78 0.04 -0.35 1.27
(Free)E + p*V (eV/cell) -92190.7818
Target enthalpy (eV/cell) -92231.3935
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 0.468 0.213 1.978 1.982 1.969 1.982 1.970 0.008
0.003 0.001 0.002 0.009 0.236 0.180 0.231
2 11.219 0.475 0.207 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.222
3 11.356 0.580 0.182 1.977 1.978 1.978 1.976 1.967 0.008
0.005 0.004 0.007 0.007 0.211 0.224 0.252
4 11.202 0.494 0.189 1.979 1.976 1.977 1.985 1.975 0.007
0.005 0.002 0.002 0.008 0.234 0.155 0.214
5 11.248 0.465 0.222 1.977 1.977 1.973 1.975 1.969 0.009
0.005 0.003 0.005 0.009 0.235 0.190 0.235
6 11.237 0.511 0.202 1.973 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.241 0.160 0.216
13 11.211 0.371 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.243 0.241 0.217
15 11.232 0.408 0.215 1.980 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.231
17 11.213 0.382 0.221 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.242 0.242 0.213
19 11.207 0.404 0.205 1.981 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.227 0.232 0.219
21 11.208 0.365 0.228 1.984 1.973 1.977 1.983 1.973 0.002
0.007 0.007 0.003 0.005 0.244 0.242 0.216
23 11.216 0.375 0.281 1.985 1.977 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.218 0.209 0.233
25 11.183 0.357 0.232 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.236 0.225 0.220
26 11.209 0.385 0.216 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.231
27 11.206 0.385 0.219 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.226
28 11.216 0.402 0.207 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.230 0.228
29 11.207 0.389 0.218 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.225 0.226
30 11.211 0.382 0.223 1.981 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.234
37 11.198 0.382 0.214 1.983 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.224
39 11.229 0.432 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.229
41 11.202 0.397 0.206 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.195 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.233 0.229
45 11.191 0.376 0.217 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.195 0.370 0.226 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.227
49 11.166 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 0.227 0.224
50 11.178 0.349 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.175 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.174 0.339 0.237 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.170 0.331 0.241 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
54 11.174 0.336 0.239 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 11.155 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 0.227 0.229
63 11.160 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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
67 11.158 0.310 0.253 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
69 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 0.228 0.227 0.229
71 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 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.243 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 0.190 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 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.776 1.885 -0.047 1.662 1.876 1.670 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.782 1.884 -0.047 1.700 1.863 1.652 -0.083 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.732 1.826 -0.025 1.748 1.736 1.692 -0.099 -0.091 -0.083
0.007 0.005 0.004 0.006 0.004
10 6.778 1.883 -0.046 1.700 1.843 1.669 -0.081 -0.129 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.700 1.836 -0.025 1.738 1.720 1.665 -0.098 -0.089 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.780 1.880 -0.045 1.707 1.851 1.649 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.802 1.874 -0.050 1.733 1.717 1.798 -0.094 -0.097 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.816 1.870 -0.050 1.734 1.758 1.780 -0.098 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.792 1.875 -0.049 1.715 1.735 1.778 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.786 1.873 -0.046 1.731 1.728 1.766 -0.094 -0.099 -0.104
0.008 0.006 0.005 0.007 0.006
22 6.806 1.875 -0.050 1.713 1.727 1.810 -0.091 -0.099 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.748 1.885 -0.054 1.754 1.703 1.725 -0.103 -0.096 -0.099
0.006 0.006 0.007 0.007 0.006
31 6.810 1.865 -0.046 1.769 1.745 1.756 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.794 1.864 -0.043 1.768 1.712 1.769 -0.104 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.800 1.863 -0.043 1.764 1.741 1.751 -0.102 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.043 1.768 1.721 1.764 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.811 1.864 -0.045 1.768 1.743 1.760 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.821 1.867 -0.048 1.784 1.716 1.779 -0.113 -0.091 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.827 1.860 -0.045 1.758 1.755 1.780 -0.103 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.799 1.859 -0.041 1.752 1.743 1.759 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.816 1.861 -0.044 1.756 1.750 1.771 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.814 1.861 -0.044 1.762 1.751 1.761 -0.102 -0.105 -0.105
0.007 0.006 0.006 0.008 0.006
46 6.822 1.859 -0.044 1.754 1.756 1.777 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.818 1.860 -0.044 1.757 1.760 1.765 -0.102 -0.107 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.834 1.858 -0.045 1.770 1.759 1.777 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.755 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.107 -0.109
0.009 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.841 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -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 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.660 1.239 0.014 0.226 0.390 0.302 0.057 0.023 0.066
0.073 0.062 0.068 0.060 0.079
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 977 MB
siesta: ==============================
Begin CG move = 113
==============================
outcoor: Atomic coordinates (fractional):
1.00835228 0.66189941 0.37435065 1 1 Zn
0.50724546 0.66261370 0.37715719 1 2 Zn
1.01124615 0.32420129 0.39070809 1 3 Zn
0.48867282 0.32653449 0.37945992 1 4 Zn
1.00367448 0.99540084 0.37833953 1 5 Zn
0.52265791 0.99685793 0.37763484 1 6 Zn
0.68648902 0.66206760 0.38920141 2 7 O
0.18936421 0.65988471 0.38554463 2 8 O
0.68689535 0.31307723 0.38634278 2 9 O
0.19556798 0.32560080 0.38698599 2 10 O
0.71018078 1.02155032 0.39045957 2 11 O
0.18471517 0.99571063 0.38662255 2 12 O
0.23753821 0.16105380 0.35304409 1 13 Zn
0.43789352 0.15531973 0.35084100 2 14 O
0.74482756 0.82588765 0.35598043 1 15 Zn
0.93426647 0.83030560 0.34982438 2 16 O
0.23861341 0.82943590 0.35592959 1 17 Zn
0.43876251 0.83571450 0.35338278 2 18 O
0.73798447 0.49549154 0.35675317 1 19 Zn
0.93240657 0.48622306 0.35592920 2 20 O
0.23620729 0.49083136 0.35305602 1 21 Zn
0.43587993 0.49279977 0.35118334 2 22 O
0.73271151 0.16365370 0.33500148 1 23 Zn
0.92278653 0.16552224 0.35185821 2 24 O
0.48209681 0.16137083 0.28302422 1 25 Zn
0.99465108 0.82739484 0.28368156 1 26 Zn
0.49274545 0.82886302 0.28679464 1 27 Zn
0.99410501 0.49365748 0.28889991 1 28 Zn
0.49649901 0.49402697 0.28453764 1 29 Zn
0.99547573 0.16174439 0.28536707 1 30 Zn
0.18647131 0.16030388 0.28728038 2 31 O
0.68535898 0.83068549 0.29028749 2 32 O
0.18770615 0.82832107 0.28758702 2 33 O
0.68708069 0.49412445 0.29048593 2 34 O
0.18487377 0.49690279 0.28769055 2 35 O
0.67329847 0.16201741 0.27720914 2 36 O
0.24176381 0.99371984 0.25188205 1 37 Zn
0.43346137 0.99048588 0.25224249 2 38 O
0.73542396 0.66233735 0.25343010 1 39 Zn
0.93190718 0.65830992 0.25323129 2 40 O
0.24320620 0.66172063 0.25205832 1 41 Zn
0.43741773 0.66171964 0.25318797 2 42 O
0.74334385 0.33678103 0.25138335 1 43 Zn
0.93384224 0.32931215 0.25340815 2 44 O
0.23479007 0.32970077 0.25219747 1 45 Zn
0.42892773 0.33183337 0.25209556 2 46 O
0.74635989 0.98615003 0.25077088 1 47 Zn
0.93660120 0.99634068 0.25246348 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
0.79362577 0.18435794 0.41667719 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 0.3431 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000165 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.2991 -92231.4281 -92231.4361 0.0333 -3.5005
Dipole moment in unit cell = 0.0000 0.0000 3.8309 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001846 Ry/Bohr/e
siesta: 2 -92231.6672 -92231.1819 -92231.1900 0.0710 -3.7881
Dipole moment in unit cell = 0.0000 0.0000 1.1937 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000575 Ry/Bohr/e
siesta: 3 -92231.2893 -92231.3850 -92231.3958 0.0236 -3.5340
Dipole moment in unit cell = 0.0000 0.0000 1.2871 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000620 Ry/Bohr/e
siesta: 4 -92231.2931 -92231.3812 -92231.3891 0.0241 -3.5397
Dipole moment in unit cell = 0.0000 0.0000 0.9089 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000438 Ry/Bohr/e
siesta: 5 -92231.2823 -92231.3107 -92231.3186 0.0155 -3.5248
Dipole moment in unit cell = 0.0000 0.0000 0.5059 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000244 Ry/Bohr/e
siesta: 6 -92231.2797 -92231.2978 -92231.3058 0.0222 -3.5097
Dipole moment in unit cell = 0.0000 0.0000 0.5655 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e
siesta: 7 -92231.2773 -92231.2851 -92231.2933 0.0163 -3.5112
Dipole moment in unit cell = 0.0000 0.0000 0.6075 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e
siesta: 8 -92231.2737 -92231.2680 -92231.2761 0.0053 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.5876 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e
siesta: 9 -92231.2723 -92231.2671 -92231.2752 0.0026 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.5956 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e
siesta: 10 -92231.2722 -92231.2670 -92231.2750 0.0029 -3.5112
Dipole moment in unit cell = 0.0000 0.0000 0.5936 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000286 Ry/Bohr/e
siesta: 11 -92231.2721 -92231.2690 -92231.2771 0.0005 -3.5100
Dipole moment in unit cell = 0.0000 0.0000 0.5955 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e
siesta: 12 -92231.2721 -92231.2691 -92231.2772 0.0005 -3.5101
Dipole moment in unit cell = 0.0000 0.0000 0.5944 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000286 Ry/Bohr/e
siesta: 13 -92231.2721 -92231.2703 -92231.2783 0.0003 -3.5106
Dipole moment in unit cell = 0.0000 0.0000 0.5962 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e
siesta: E_KS(eV) = -92231.2706
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.019274 -4.580918 -0.803762
----------------------------------------
Max 1.376304
Res 0.382427 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.197323 constrained
Stress-tensor-Voigt (kbar): -21.45 -29.42 -14.91 0.11 -0.36 1.10
(Free)E + p*V (eV/cell) -92189.6677
Target enthalpy (eV/cell) -92231.2786
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 0.467 0.213 1.978 1.982 1.970 1.982 1.970 0.007
0.003 0.001 0.002 0.008 0.236 0.180 0.231
2 11.217 0.472 0.208 1.979 1.981 1.972 1.982 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.222
3 11.352 0.576 0.184 1.976 1.978 1.977 1.976 1.966 0.008
0.006 0.004 0.007 0.007 0.212 0.224 0.250
4 11.208 0.499 0.190 1.979 1.975 1.977 1.985 1.974 0.007
0.005 0.002 0.002 0.009 0.234 0.154 0.215
5 11.249 0.468 0.220 1.977 1.976 1.973 1.975 1.969 0.009
0.005 0.003 0.005 0.008 0.234 0.191 0.236
6 11.229 0.505 0.202 1.974 1.980 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.239 0.161 0.216
13 11.208 0.369 0.226 1.983 1.973 1.977 1.981 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.217
15 11.230 0.410 0.212 1.981 1.976 1.977 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.237 0.229
17 11.210 0.381 0.222 1.981 1.974 1.978 1.983 1.972 0.004
0.006 0.007 0.003 0.006 0.241 0.241 0.212
19 11.197 0.387 0.213 1.981 1.974 1.977 1.983 1.973 0.004
0.007 0.007 0.005 0.006 0.227 0.233 0.220
21 11.203 0.361 0.230 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.003 0.005 0.243 0.241 0.215
23 11.216 0.378 0.282 1.985 1.977 1.958 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.218 0.206 0.233
25 11.185 0.358 0.232 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.003 0.006 0.237 0.225 0.219
26 11.207 0.384 0.217 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.232
27 11.206 0.387 0.217 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.226 0.225
28 11.217 0.407 0.205 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.230 0.227
29 11.207 0.386 0.220 1.980 1.975 1.977 1.979 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.227
30 11.213 0.385 0.222 1.981 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.235 0.223 0.235
37 11.197 0.380 0.216 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.005 0.230 0.231 0.224
39 11.228 0.432 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.007 0.007 0.005 0.006 0.225 0.233 0.228
41 11.204 0.401 0.204 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.187 0.353 0.235 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.223 0.233 0.230
45 11.196 0.382 0.214 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.006 0.229 0.231 0.224
47 11.194 0.368 0.228 1.980 1.977 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.223 0.234 0.227
49 11.167 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.226 0.224
50 11.178 0.347 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.177 0.340 0.238 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.176 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
54 11.171 0.329 0.242 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.226 0.227
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 11.160 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.230
65 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 0.229 0.228 0.229
67 11.157 0.310 0.253 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
69 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 0.228 0.227 0.229
71 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 0.228 0.226 0.228
73 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 0.218
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 0.243 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 0.243 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 0.190 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 11.211 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
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 0.482 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
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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.884 -0.047 1.672 1.871 1.669 -0.082 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
8 6.786 1.882 -0.046 1.697 1.871 1.653 -0.083 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.728 1.825 -0.023 1.738 1.735 1.696 -0.096 -0.090 -0.083
0.007 0.005 0.004 0.005 0.004
10 6.788 1.879 -0.046 1.706 1.842 1.679 -0.083 -0.129 -0.090
0.007 0.005 0.006 0.006 0.006
11 6.695 1.834 -0.023 1.729 1.723 1.660 -0.095 -0.089 -0.069
0.007 0.005 0.004 0.005 0.005
12 6.782 1.879 -0.044 1.705 1.857 1.651 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
14 6.800 1.875 -0.050 1.730 1.716 1.797 -0.093 -0.097 -0.113
0.008 0.006 0.005 0.008 0.007
16 6.821 1.871 -0.051 1.741 1.755 1.782 -0.099 -0.106 -0.108
0.008 0.007 0.006 0.008 0.007
18 6.796 1.874 -0.049 1.716 1.736 1.783 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.786 1.872 -0.045 1.730 1.728 1.767 -0.094 -0.099 -0.104
0.008 0.006 0.005 0.007 0.006
22 6.805 1.875 -0.050 1.711 1.728 1.809 -0.089 -0.099 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.743 1.883 -0.053 1.753 1.699 1.723 -0.102 -0.094 -0.098
0.006 0.006 0.007 0.007 0.006
31 6.811 1.865 -0.046 1.770 1.746 1.754 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.794 1.863 -0.043 1.767 1.715 1.767 -0.104 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.796 1.864 -0.042 1.759 1.741 1.748 -0.101 -0.105 -0.101
0.007 0.006 0.006 0.007 0.005
34 6.803 1.864 -0.044 1.767 1.727 1.766 -0.105 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
35 6.812 1.864 -0.046 1.770 1.745 1.758 -0.105 -0.106 -0.102
0.008 0.006 0.006 0.008 0.006
36 6.832 1.868 -0.051 1.791 1.718 1.783 -0.115 -0.089 -0.111
0.009 0.007 0.007 0.009 0.006
38 6.826 1.860 -0.045 1.757 1.755 1.780 -0.102 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.798 1.859 -0.040 1.751 1.743 1.760 -0.100 -0.102 -0.104
0.007 0.006 0.006 0.007 0.006
42 6.814 1.861 -0.044 1.756 1.749 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.813 1.861 -0.043 1.762 1.753 1.758 -0.102 -0.106 -0.103
0.007 0.006 0.006 0.008 0.006
46 6.818 1.859 -0.043 1.752 1.754 1.775 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.824 1.861 -0.046 1.761 1.763 1.765 -0.103 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
55 6.833 1.858 -0.045 1.768 1.757 1.779 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.830 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.834 1.857 -0.045 1.770 1.759 1.778 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.771 1.754 1.782 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.834 1.858 -0.045 1.769 1.760 1.778 -0.106 -0.107 -0.108
0.009 0.006 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.779 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 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 1.779 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 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.666 1.233 0.014 0.226 0.402 0.299 0.059 0.021 0.064
0.074 0.063 0.069 0.061 0.081
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 979 MB
siesta: ==============================
Begin CG move = 114
==============================
outcoor: Atomic coordinates (fractional):
1.00616302 0.66134943 0.37413582 1 1 Zn
0.50510496 0.66220600 0.37691613 1 2 Zn
1.01332384 0.32434770 0.39105433 1 3 Zn
0.48739338 0.32602773 0.37958099 1 4 Zn
1.00385126 0.99637553 0.37742843 1 5 Zn
0.52442152 0.99698518 0.37715122 1 6 Zn
0.68606416 0.66239196 0.38902943 2 7 O
0.18656022 0.66161076 0.38606422 2 8 O
0.68190342 0.30909588 0.38680903 2 9 O
0.20035545 0.32635699 0.38705096 2 10 O
0.71217003 1.02497256 0.39076056 2 11 O
0.18392621 0.99515001 0.38678341 2 12 O
0.23791016 0.15860106 0.35310261 1 13 Zn
0.43800221 0.15462851 0.35027786 2 14 O
0.74206096 0.82709514 0.35619300 1 15 Zn
0.93179146 0.83015418 0.34972209 2 16 O
0.23774180 0.82938717 0.35501360 1 17 Zn
0.43833950 0.83596063 0.35312411 2 18 O
0.73770163 0.49383036 0.35688396 1 19 Zn
0.93267540 0.48390984 0.35613799 2 20 O
0.23595845 0.49413715 0.35309143 1 21 Zn
0.43486675 0.49391740 0.35072081 2 22 O
0.73460959 0.16326468 0.33609730 1 23 Zn
0.92490659 0.16874524 0.35186689 2 24 O
0.48167993 0.16179916 0.28302307 1 25 Zn
0.99469807 0.82767051 0.28359537 1 26 Zn
0.49325735 0.82846122 0.28658980 1 27 Zn
0.99359579 0.49368687 0.28938584 1 28 Zn
0.49466062 0.49416582 0.28419277 1 29 Zn
0.99552074 0.16246652 0.28580413 1 30 Zn
0.18760701 0.16028644 0.28720539 2 31 O
0.68614895 0.82973294 0.29040787 2 32 O
0.18740085 0.82811178 0.28749382 2 33 O
0.68650769 0.49389516 0.29051002 2 34 O
0.18540783 0.49688167 0.28752135 2 35 O
0.67423250 0.16234859 0.27704964 2 36 O
0.24212852 0.99361317 0.25183372 1 37 Zn
0.43448568 0.99050738 0.25209264 2 38 O
0.73674399 0.66150973 0.25323361 1 39 Zn
0.93255172 0.65777829 0.25348690 2 40 O
0.24302133 0.66186018 0.25197794 1 41 Zn
0.43722082 0.66283902 0.25285367 2 42 O
0.74483887 0.33791882 0.25111908 1 43 Zn
0.93701349 0.32967380 0.25354752 2 44 O
0.23537146 0.32947646 0.25212478 1 45 Zn
0.42861121 0.33123311 0.25174013 2 46 O
0.74416970 0.98552220 0.25090206 1 47 Zn
0.93543511 0.99692710 0.25284837 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
0.79443513 0.18625694 0.41726091 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 1.1300 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000545 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4238 -92231.2067 -92231.2147 0.0347 -3.5532
Dipole moment in unit cell = -0.0000 -0.0000 -5.5847 D
Electric field for dipole correction = 0.000000 0.000000 0.002692 Ry/Bohr/e
siesta: 2 -92232.8343 -92231.1610 -92231.1691 0.1983 -3.8719
Dipole moment in unit cell = 0.0000 0.0000 0.3370 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000162 Ry/Bohr/e
siesta: 3 -92231.3989 -92231.2308 -92231.2540 0.0247 -3.5176
Dipole moment in unit cell = 0.0000 0.0000 0.3681 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000177 Ry/Bohr/e
siesta: 4 -92231.3982 -92231.2318 -92231.2400 0.0247 -3.5183
Dipole moment in unit cell = 0.0000 0.0000 0.3612 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000174 Ry/Bohr/e
siesta: 5 -92231.3938 -92231.3223 -92231.3305 0.0129 -3.5168
Dipole moment in unit cell = 0.0000 0.0000 0.6392 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 6 -92231.3921 -92231.3307 -92231.3388 0.0177 -3.5239
Dipole moment in unit cell = 0.0000 0.0000 0.6228 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: 7 -92231.3884 -92231.3432 -92231.3512 0.0113 -3.5219
Dipole moment in unit cell = 0.0000 0.0000 0.5592 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e
siesta: 8 -92231.3880 -92231.3693 -92231.3773 0.0049 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 0.5746 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000277 Ry/Bohr/e
siesta: 9 -92231.3866 -92231.3789 -92231.3870 0.0023 -3.5197
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: 10 -92231.3867 -92231.3798 -92231.3879 0.0028 -3.5195
Dipole moment in unit cell = 0.0000 0.0000 0.5609 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e
siesta: 11 -92231.3865 -92231.3835 -92231.3916 0.0005 -3.5197
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: E_KS(eV) = -92231.3836
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.376110 -4.485990 -1.071899
----------------------------------------
Max 1.375336
Res 0.353279 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.254411 constrained
Stress-tensor-Voigt (kbar): -20.27 -29.20 -14.79 0.03 -0.36 1.27
(Free)E + p*V (eV/cell) -92190.7533
Target enthalpy (eV/cell) -92231.3917
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 0.468 0.213 1.978 1.982 1.969 1.982 1.970 0.008
0.003 0.001 0.002 0.009 0.236 0.180 0.231
2 11.218 0.475 0.207 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.222
3 11.356 0.580 0.182 1.977 1.978 1.978 1.976 1.966 0.008
0.005 0.004 0.007 0.007 0.211 0.224 0.252
4 11.202 0.494 0.189 1.979 1.976 1.977 1.985 1.974 0.007
0.005 0.002 0.002 0.008 0.234 0.155 0.214
5 11.248 0.465 0.222 1.977 1.977 1.973 1.975 1.969 0.009
0.005 0.003 0.005 0.008 0.235 0.190 0.235
6 11.237 0.511 0.202 1.973 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.241 0.160 0.216
13 11.211 0.371 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.243 0.241 0.217
15 11.232 0.408 0.215 1.980 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.231
17 11.213 0.382 0.221 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.242 0.241 0.213
19 11.206 0.404 0.205 1.982 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.227 0.232 0.219
21 11.208 0.365 0.228 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.242 0.216
23 11.216 0.375 0.281 1.985 1.977 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.218 0.209 0.233
25 11.183 0.358 0.232 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.236 0.225 0.220
26 11.209 0.385 0.216 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.231
27 11.206 0.385 0.219 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.226
28 11.216 0.402 0.207 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.230 0.228
29 11.207 0.389 0.218 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.225 0.226
30 11.211 0.382 0.223 1.981 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.234
37 11.198 0.382 0.214 1.983 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.224
39 11.229 0.433 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.007 0.007 0.006 0.006 0.225 0.233 0.229
41 11.202 0.397 0.206 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.195 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.233 0.229
45 11.192 0.376 0.217 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.195 0.370 0.226 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.227
49 11.166 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 0.227 0.224
50 11.178 0.348 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.175 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.174 0.339 0.237 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.170 0.331 0.241 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
54 11.174 0.335 0.239 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 11.155 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 0.227 0.229
63 11.160 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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
67 11.158 0.310 0.253 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
69 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 0.228 0.227 0.229
71 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 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.243 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 0.190 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 11.211 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
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 0.481 0.191 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.777 1.885 -0.047 1.662 1.876 1.670 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.783 1.884 -0.047 1.700 1.863 1.652 -0.083 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.732 1.826 -0.025 1.748 1.736 1.692 -0.098 -0.091 -0.083
0.007 0.005 0.004 0.006 0.004
10 6.779 1.883 -0.047 1.700 1.843 1.670 -0.082 -0.129 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.700 1.835 -0.025 1.738 1.720 1.664 -0.098 -0.089 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.780 1.880 -0.045 1.707 1.851 1.649 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.802 1.874 -0.050 1.732 1.717 1.798 -0.094 -0.097 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.816 1.870 -0.050 1.735 1.758 1.780 -0.098 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.792 1.875 -0.049 1.715 1.735 1.778 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.785 1.872 -0.046 1.731 1.728 1.766 -0.094 -0.099 -0.104
0.008 0.006 0.005 0.007 0.006
22 6.806 1.875 -0.050 1.713 1.727 1.810 -0.091 -0.099 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.747 1.884 -0.054 1.754 1.703 1.725 -0.102 -0.096 -0.099
0.006 0.006 0.007 0.007 0.006
31 6.810 1.865 -0.046 1.769 1.745 1.756 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.794 1.864 -0.043 1.768 1.712 1.769 -0.104 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.800 1.863 -0.043 1.763 1.741 1.750 -0.102 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.044 1.768 1.721 1.764 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.811 1.864 -0.045 1.769 1.743 1.760 -0.104 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
36 6.821 1.867 -0.048 1.784 1.716 1.780 -0.113 -0.091 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.827 1.860 -0.045 1.758 1.755 1.780 -0.103 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.799 1.859 -0.041 1.752 1.743 1.759 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.816 1.861 -0.044 1.756 1.750 1.771 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.814 1.861 -0.044 1.762 1.751 1.761 -0.102 -0.105 -0.105
0.007 0.006 0.006 0.008 0.006
46 6.822 1.859 -0.044 1.753 1.756 1.777 -0.101 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.819 1.860 -0.044 1.757 1.760 1.765 -0.102 -0.107 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.834 1.857 -0.045 1.770 1.759 1.777 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.755 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.107 -0.109
0.009 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.841 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -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 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.660 1.239 0.014 0.226 0.391 0.302 0.057 0.023 0.066
0.073 0.062 0.068 0.060 0.079
mulliken: Qtot = 867.000
cgvc: Finished line minimization 44. Mean atomic displacement = 0.0215
* Maximum dynamic memory allocated = 980 MB
siesta: ==============================
Begin CG move = 115
==============================
outcoor: Atomic coordinates (fractional):
1.00710892 0.66025075 0.37429665 1 1 Zn
0.50537178 0.66141211 0.37687981 1 2 Zn
1.01341283 0.32439975 0.39039257 1 3 Zn
0.48828120 0.32588412 0.37983684 1 4 Zn
1.00459975 0.99686184 0.37735188 1 5 Zn
0.52478484 0.99632049 0.37736925 1 6 Zn
0.68642333 0.66314142 0.38906174 2 7 O
0.18776169 0.65975195 0.38583307 2 8 O
0.68427778 0.30830471 0.38671229 2 9 O
0.19611275 0.32589476 0.38732524 2 10 O
0.70947351 1.02430585 0.39033883 2 11 O
0.18441438 0.99649473 0.38680799 2 12 O
0.23718250 0.15967795 0.35294658 1 13 Zn
0.43750649 0.15569678 0.35044029 2 14 O
0.74544877 0.82676445 0.35601296 1 15 Zn
0.93339363 0.83013499 0.34978314 2 16 O
0.23844081 0.82908044 0.35564244 1 17 Zn
0.43829183 0.83515508 0.35326575 2 18 O
0.73830044 0.49539771 0.35657565 1 19 Zn
0.93384915 0.48491246 0.35574052 2 20 O
0.23620031 0.49500886 0.35299980 1 21 Zn
0.43535736 0.49500471 0.35101341 2 22 O
0.73512851 0.16280548 0.33599290 1 23 Zn
0.92402343 0.16695391 0.35174238 2 24 O
0.48103082 0.16220168 0.28297595 1 25 Zn
0.99518613 0.82683698 0.28352389 1 26 Zn
0.49290442 0.82839039 0.28646252 1 27 Zn
0.99264935 0.49431393 0.28937073 1 28 Zn
0.49340861 0.49406407 0.28449847 1 29 Zn
0.99472728 0.16261272 0.28648272 1 30 Zn
0.18734173 0.16070126 0.28719998 2 31 O
0.68641810 0.83096204 0.29049502 2 32 O
0.18777079 0.82805301 0.28777880 2 33 O
0.68767030 0.49396144 0.29033426 2 34 O
0.18552522 0.49655616 0.28739377 2 35 O
0.67436038 0.16143211 0.27677293 2 36 O
0.24169439 0.99360901 0.25192715 1 37 Zn
0.43396449 0.99080528 0.25208364 2 38 O
0.73629471 0.66160195 0.25331115 1 39 Zn
0.93189110 0.65831780 0.25337606 2 40 O
0.24356234 0.66190061 0.25210015 1 41 Zn
0.43734419 0.66220985 0.25302048 2 42 O
0.74435849 0.33841616 0.25096543 1 43 Zn
0.93548111 0.32981487 0.25340277 2 44 O
0.23399252 0.32938683 0.25190609 1 45 Zn
0.42973681 0.33125501 0.25203925 2 46 O
0.74399823 0.98541367 0.25082028 1 47 Zn
0.93581105 0.99625485 0.25261199 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
0.79404901 0.18621709 0.41680698 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 0.4213 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4131 -92231.5826 -92231.5907 0.0328 -3.5138
Dipole moment in unit cell = 0.0000 0.0000 2.1823 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001052 Ry/Bohr/e
siesta: 2 -92231.5072 -92231.3661 -92231.3742 0.0476 -3.6001
Dipole moment in unit cell = 0.0000 0.0000 0.9818 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000473 Ry/Bohr/e
siesta: 3 -92231.4049 -92231.5176 -92231.5260 0.0213 -3.5282
Dipole moment in unit cell = 0.0000 0.0000 1.0444 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000503 Ry/Bohr/e
siesta: 4 -92231.4067 -92231.5158 -92231.5237 0.0210 -3.5311
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: 5 -92231.4031 -92231.4284 -92231.4364 0.0110 -3.5071
Dipole moment in unit cell = 0.0000 0.0000 0.4944 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e
siesta: 6 -92231.4031 -92231.4204 -92231.4284 0.0114 -3.5055
Dipole moment in unit cell = 0.0000 0.0000 0.6053 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000292 Ry/Bohr/e
siesta: 7 -92231.3991 -92231.3966 -92231.4047 0.0023 -3.5152
Dipole moment in unit cell = 0.0000 0.0000 0.5641 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000272 Ry/Bohr/e
siesta: 8 -92231.3990 -92231.3967 -92231.4048 0.0023 -3.5140
Dipole moment in unit cell = 0.0000 0.0000 0.5858 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e
siesta: 9 -92231.3982 -92231.3945 -92231.4025 0.0012 -3.5134
Dipole moment in unit cell = 0.0000 0.0000 0.5825 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e
siesta: 10 -92231.3982 -92231.3945 -92231.4026 0.0011 -3.5132
Dipole moment in unit cell = 0.0000 0.0000 0.5910 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000285 Ry/Bohr/e
siesta: 11 -92231.3981 -92231.3963 -92231.4043 0.0004 -3.5131
Dipole moment in unit cell = 0.0000 0.0000 0.5942 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000286 Ry/Bohr/e
siesta: E_KS(eV) = -92231.3966
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.203465 -4.475332 -0.926897
----------------------------------------
Max 1.376817
Res 0.355516 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.414362 constrained
Stress-tensor-Voigt (kbar): -20.98 -29.32 -15.10 0.04 -0.66 1.25
(Free)E + p*V (eV/cell) -92190.0459
Target enthalpy (eV/cell) -92231.4046
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 0.464 0.214 1.978 1.982 1.970 1.982 1.970 0.007
0.003 0.001 0.002 0.008 0.235 0.179 0.231
2 11.214 0.470 0.209 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.222
3 11.347 0.566 0.188 1.977 1.978 1.977 1.976 1.965 0.008
0.005 0.004 0.007 0.007 0.212 0.225 0.252
4 11.208 0.505 0.186 1.979 1.976 1.977 1.985 1.974 0.007
0.005 0.002 0.002 0.008 0.233 0.153 0.214
5 11.247 0.462 0.224 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.235 0.191 0.236
6 11.230 0.506 0.202 1.974 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.239 0.161 0.215
13 11.210 0.369 0.226 1.983 1.973 1.977 1.981 1.973 0.003
0.007 0.007 0.004 0.005 0.243 0.241 0.218
15 11.229 0.406 0.215 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.212 0.384 0.219 1.982 1.974 1.978 1.983 1.972 0.004
0.006 0.007 0.003 0.006 0.241 0.241 0.213
19 11.211 0.409 0.204 1.982 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.227 0.233 0.219
21 11.207 0.364 0.229 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.242 0.215
23 11.215 0.372 0.283 1.985 1.977 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.218 0.210 0.232
25 11.184 0.359 0.231 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.225 0.220
26 11.209 0.385 0.217 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.224 0.232
27 11.208 0.390 0.216 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 11.217 0.404 0.206 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.230 0.228
29 11.207 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
30 11.216 0.388 0.220 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.234
37 11.198 0.383 0.214 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.224
39 11.229 0.432 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.007 0.007 0.005 0.006 0.226 0.233 0.228
41 11.204 0.399 0.205 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.191 0.360 0.231 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.233 0.229
45 11.193 0.379 0.216 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.192 0.364 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.227
49 11.166 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 0.227 0.224
50 11.178 0.348 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.176 0.338 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.225
52 11.174 0.339 0.237 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.170 0.333 0.241 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
54 11.172 0.333 0.240 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 11.154 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
63 11.159 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.230
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.158 0.309 0.253 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
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.482 0.190 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.776 1.884 -0.047 1.664 1.874 1.671 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.788 1.882 -0.047 1.699 1.867 1.656 -0.083 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.735 1.827 -0.026 1.751 1.736 1.696 -0.100 -0.090 -0.084
0.007 0.005 0.004 0.006 0.004
10 6.782 1.881 -0.046 1.707 1.840 1.670 -0.084 -0.129 -0.086
0.007 0.005 0.006 0.006 0.005
11 6.704 1.836 -0.026 1.740 1.724 1.662 -0.099 -0.090 -0.070
0.007 0.005 0.004 0.005 0.005
12 6.780 1.880 -0.045 1.706 1.852 1.650 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.798 1.874 -0.049 1.730 1.715 1.797 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.819 1.870 -0.050 1.737 1.760 1.779 -0.099 -0.107 -0.106
0.008 0.007 0.005 0.008 0.007
18 6.793 1.874 -0.048 1.715 1.736 1.779 -0.089 -0.099 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.791 1.873 -0.047 1.732 1.729 1.771 -0.095 -0.099 -0.106
0.008 0.006 0.005 0.007 0.006
22 6.808 1.875 -0.051 1.715 1.727 1.810 -0.090 -0.099 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.755 1.885 -0.056 1.758 1.706 1.728 -0.104 -0.097 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.810 1.865 -0.046 1.769 1.744 1.757 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.794 1.863 -0.043 1.768 1.713 1.768 -0.104 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.798 1.863 -0.043 1.762 1.740 1.750 -0.101 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.043 1.766 1.719 1.769 -0.103 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.819 1.867 -0.048 1.782 1.715 1.779 -0.112 -0.091 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.826 1.860 -0.045 1.758 1.755 1.780 -0.103 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.753 1.744 1.760 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.007 0.006
42 6.817 1.862 -0.045 1.756 1.752 1.772 -0.100 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.812 1.861 -0.043 1.763 1.749 1.760 -0.102 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
46 6.821 1.859 -0.044 1.750 1.754 1.781 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
48 6.816 1.860 -0.044 1.757 1.756 1.765 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.768 1.757 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.830 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.857 -0.045 1.770 1.760 1.778 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.836 1.858 -0.046 1.772 1.754 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.836 1.857 -0.045 1.769 1.761 1.779 -0.106 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 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 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.656 1.236 0.014 0.226 0.390 0.302 0.056 0.023 0.066
0.073 0.062 0.068 0.060 0.080
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 981 MB
siesta: ==============================
Begin CG move = 116
==============================
outcoor: Atomic coordinates (fractional):
1.00668088 0.66074793 0.37422387 1 1 Zn
0.50525104 0.66177137 0.37689625 1 2 Zn
1.01337256 0.32437620 0.39069203 1 3 Zn
0.48787944 0.32594911 0.37972106 1 4 Zn
1.00426104 0.99664177 0.37738652 1 5 Zn
0.52462043 0.99662128 0.37727058 1 6 Zn
0.68626080 0.66280227 0.38904712 2 7 O
0.18721800 0.66059311 0.38593767 2 8 O
0.68320332 0.30866273 0.38675607 2 9 O
0.19803268 0.32610393 0.38720112 2 10 O
0.71069375 1.02460755 0.39052967 2 11 O
0.18419347 0.99588621 0.38679687 2 12 O
0.23751178 0.15919063 0.35301719 1 13 Zn
0.43773081 0.15521336 0.35036679 2 14 O
0.74391570 0.82691409 0.35609443 1 15 Zn
0.93266861 0.83014367 0.34975551 2 16 O
0.23812449 0.82921924 0.35535788 1 17 Zn
0.43831340 0.83551961 0.35320166 2 18 O
0.73802946 0.49468844 0.35671517 1 19 Zn
0.93331800 0.48445875 0.35592038 2 20 O
0.23609086 0.49461439 0.35304126 1 21 Zn
0.43513535 0.49451267 0.35088100 2 22 O
0.73489368 0.16301328 0.33604014 1 23 Zn
0.92442308 0.16776453 0.35179872 2 24 O
0.48132456 0.16201953 0.28299727 1 25 Zn
0.99496527 0.82721417 0.28355624 1 26 Zn
0.49306413 0.82842244 0.28652012 1 27 Zn
0.99307764 0.49403017 0.28937757 1 28 Zn
0.49397517 0.49411012 0.28436013 1 29 Zn
0.99508634 0.16254656 0.28617564 1 30 Zn
0.18746178 0.16051354 0.28720243 2 31 O
0.68629630 0.83040584 0.29045558 2 32 O
0.18760338 0.82807961 0.28764984 2 33 O
0.68714419 0.49393145 0.29041379 2 34 O
0.18547210 0.49670346 0.28745150 2 35 O
0.67430251 0.16184684 0.27689815 2 36 O
0.24189085 0.99361089 0.25188487 1 37 Zn
0.43420034 0.99067047 0.25208772 2 38 O
0.73649802 0.66156022 0.25327606 1 39 Zn
0.93219005 0.65807366 0.25342621 2 40 O
0.24331752 0.66188231 0.25204485 1 41 Zn
0.43728836 0.66249456 0.25294500 2 42 O
0.74457588 0.33819110 0.25103496 1 43 Zn
0.93617455 0.32975103 0.25346827 2 44 O
0.23461653 0.32942739 0.25200505 1 45 Zn
0.42922745 0.33124510 0.25190389 2 46 O
0.74407583 0.98546278 0.25085729 1 47 Zn
0.93564093 0.99655906 0.25271895 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
0.79422374 0.18623512 0.41701239 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 0.6966 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4161 -92231.3190 -92231.3270 0.0488 -3.5176
Dipole moment in unit cell = -0.0000 -0.0000 -0.6223 D
Electric field for dipole correction = 0.000000 0.000000 0.000300 Ry/Bohr/e
siesta: 2 -92231.4783 -92231.4035 -92231.4115 0.0308 -3.5220
Dipole moment in unit cell = 0.0000 0.0000 0.5129 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: 3 -92231.4144 -92231.3340 -92231.3425 0.0410 -3.5129
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: 4 -92231.4140 -92231.3416 -92231.3496 0.0370 -3.5126
Dipole moment in unit cell = 0.0000 0.0000 0.5825 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e
siesta: 5 -92231.4138 -92231.3907 -92231.3988 0.0108 -3.5193
Dipole moment in unit cell = 0.0000 0.0000 0.4959 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e
siesta: 6 -92231.4135 -92231.3947 -92231.4027 0.0088 -3.5154
Dipole moment in unit cell = 0.0000 0.0000 0.5773 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e
siesta: 7 -92231.4129 -92231.4089 -92231.4169 0.0015 -3.5149
Dipole moment in unit cell = 0.0000 0.0000 0.6047 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e
siesta: 8 -92231.4127 -92231.4090 -92231.4171 0.0014 -3.5159
Dipole moment in unit cell = 0.0000 0.0000 0.5793 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e
siesta: 9 -92231.4127 -92231.4117 -92231.4198 0.0005 -3.5159
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: 10 -92231.4126 -92231.4120 -92231.4200 0.0003 -3.5159
Dipole moment in unit cell = 0.0000 0.0000 0.5748 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000277 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4122
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.341788 -4.485831 -0.980108
----------------------------------------
Max 1.376215
Res 0.350174 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.168851 constrained
Stress-tensor-Voigt (kbar): -20.65 -29.29 -14.96 0.04 -0.51 1.27
(Free)E + p*V (eV/cell) -92190.3717
Target enthalpy (eV/cell) -92231.4202
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 0.466 0.214 1.978 1.982 1.970 1.982 1.970 0.007
0.003 0.001 0.002 0.009 0.235 0.180 0.231
2 11.216 0.472 0.208 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.222
3 11.351 0.573 0.185 1.977 1.978 1.977 1.976 1.966 0.008
0.005 0.004 0.007 0.007 0.211 0.225 0.252
4 11.206 0.500 0.187 1.979 1.976 1.977 1.985 1.974 0.007
0.005 0.002 0.002 0.008 0.234 0.154 0.214
5 11.248 0.463 0.223 1.977 1.977 1.973 1.975 1.969 0.009
0.005 0.003 0.005 0.008 0.235 0.191 0.235
6 11.233 0.508 0.202 1.973 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.211 0.370 0.226 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.243 0.241 0.218
15 11.230 0.407 0.215 1.980 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.231
17 11.212 0.383 0.220 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.006 0.241 0.241 0.213
19 11.209 0.407 0.205 1.982 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.227 0.233 0.219
21 11.208 0.365 0.229 1.984 1.973 1.977 1.983 1.973 0.002
0.006 0.007 0.003 0.005 0.243 0.242 0.216
23 11.215 0.373 0.282 1.985 1.977 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.218 0.210 0.232
25 11.184 0.358 0.231 1.981 1.973 1.976 1.981 1.975 0.004
0.006 0.006 0.004 0.006 0.236 0.225 0.220
26 11.209 0.385 0.216 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.224 0.232
27 11.207 0.388 0.217 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.226
28 11.217 0.403 0.207 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.230 0.228
29 11.207 0.389 0.217 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
30 11.214 0.385 0.221 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.234
37 11.198 0.382 0.214 1.983 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.224
39 11.229 0.432 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.007 0.007 0.006 0.006 0.225 0.233 0.228
41 11.203 0.398 0.206 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.193 0.363 0.230 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.233 0.229
45 11.192 0.378 0.216 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.193 0.367 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.227
49 11.166 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 0.227 0.224
50 11.178 0.348 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.175 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.174 0.339 0.237 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.170 0.332 0.241 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
54 11.173 0.334 0.240 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 11.155 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 0.227 0.229
63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.230
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.158 0.309 0.253 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
69 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 0.228 0.227 0.229
71 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 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.190 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 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.776 1.885 -0.047 1.663 1.875 1.670 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.785 1.883 -0.047 1.700 1.865 1.654 -0.083 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.733 1.826 -0.025 1.750 1.736 1.694 -0.099 -0.091 -0.083
0.007 0.005 0.004 0.006 0.004
10 6.780 1.882 -0.046 1.704 1.842 1.670 -0.083 -0.129 -0.088
0.007 0.005 0.006 0.006 0.005
11 6.702 1.836 -0.025 1.739 1.722 1.663 -0.098 -0.090 -0.071
0.007 0.005 0.004 0.005 0.005
12 6.780 1.880 -0.045 1.707 1.852 1.650 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.731 1.716 1.798 -0.094 -0.097 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.818 1.870 -0.050 1.736 1.759 1.779 -0.099 -0.107 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.792 1.875 -0.049 1.715 1.736 1.778 -0.089 -0.098 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.788 1.873 -0.047 1.731 1.729 1.769 -0.095 -0.099 -0.105
0.008 0.006 0.005 0.007 0.006
22 6.807 1.875 -0.050 1.714 1.727 1.810 -0.091 -0.099 -0.115
0.008 0.006 0.006 0.008 0.006
24 6.751 1.885 -0.055 1.756 1.705 1.727 -0.103 -0.096 -0.099
0.007 0.006 0.007 0.007 0.006
31 6.810 1.865 -0.046 1.769 1.745 1.757 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.794 1.864 -0.043 1.768 1.712 1.769 -0.104 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.799 1.863 -0.043 1.762 1.741 1.750 -0.102 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.043 1.767 1.720 1.767 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.768 1.742 1.760 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.820 1.867 -0.048 1.783 1.716 1.779 -0.112 -0.091 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.826 1.860 -0.045 1.758 1.755 1.780 -0.103 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.752 1.743 1.760 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.007 0.006
42 6.817 1.861 -0.044 1.756 1.751 1.771 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.813 1.861 -0.043 1.762 1.750 1.761 -0.102 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
46 6.821 1.859 -0.044 1.751 1.755 1.779 -0.100 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.817 1.860 -0.044 1.757 1.758 1.765 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.768 1.757 1.779 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.830 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.834 1.857 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.836 1.858 -0.046 1.771 1.755 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -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 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.658 1.237 0.014 0.226 0.391 0.302 0.057 0.023 0.066
0.073 0.062 0.068 0.060 0.080
mulliken: Qtot = 867.000
cgvc: Finished line minimization 45. Mean atomic displacement = 0.0118
* Maximum dynamic memory allocated = 983 MB
siesta: ==============================
Begin CG move = 117
==============================
outcoor: Atomic coordinates (fractional):
1.00673707 0.66075193 0.37436453 1 1 Zn
0.50507797 0.66218383 0.37694454 1 2 Zn
1.01172698 0.32430983 0.39050947 1 3 Zn
0.48901149 0.32589975 0.37988600 1 4 Zn
1.00499797 0.99706694 0.37709255 1 5 Zn
0.52403513 0.99618724 0.37699580 1 6 Zn
0.68668945 0.66371612 0.38896112 2 7 O
0.18712250 0.66057018 0.38613292 2 8 O
0.68299542 0.30770860 0.38661160 2 9 O
0.19738924 0.32695537 0.38716993 2 10 O
0.70947980 1.02550605 0.39030003 2 11 O
0.18460390 0.99647528 0.38689338 2 12 O
0.23717553 0.15976428 0.35291596 1 13 Zn
0.43728023 0.15569423 0.35045180 2 14 O
0.74503612 0.82709775 0.35611866 1 15 Zn
0.93456318 0.82966313 0.34986147 2 16 O
0.23861649 0.82942530 0.35558317 1 17 Zn
0.43818697 0.83510431 0.35321827 2 18 O
0.73881013 0.49477912 0.35641314 1 19 Zn
0.93389322 0.48407678 0.35558287 2 20 O
0.23621059 0.49422035 0.35293263 1 21 Zn
0.43487904 0.49428320 0.35107730 2 22 O
0.73484165 0.16223144 0.33586110 1 23 Zn
0.92456620 0.16735766 0.35172882 2 24 O
0.48065242 0.16187037 0.28314579 1 25 Zn
0.99534812 0.82726810 0.28340217 1 26 Zn
0.49315502 0.82851685 0.28650669 1 27 Zn
0.99230140 0.49428398 0.28931591 1 28 Zn
0.49372560 0.49400420 0.28478218 1 29 Zn
0.99459820 0.16270810 0.28641924 1 30 Zn
0.18728534 0.16096353 0.28713668 2 31 O
0.68658637 0.83077100 0.29062665 2 32 O
0.18801405 0.82782121 0.28798311 2 33 O
0.68714143 0.49411977 0.29034865 2 34 O
0.18543396 0.49638482 0.28728664 2 35 O
0.67459608 0.16159480 0.27673562 2 36 O
0.24127077 0.99349814 0.25192189 1 37 Zn
0.43406583 0.99087487 0.25202901 2 38 O
0.73651621 0.66176388 0.25330115 1 39 Zn
0.93177976 0.65828100 0.25337403 2 40 O
0.24352777 0.66206026 0.25203976 1 41 Zn
0.43751092 0.66251997 0.25292714 2 42 O
0.74448264 0.33837462 0.25082527 1 43 Zn
0.93672265 0.32980703 0.25352710 2 44 O
0.23523372 0.32923394 0.25190226 1 45 Zn
0.42927892 0.33128432 0.25185828 2 46 O
0.74367495 0.98514164 0.25076660 1 47 Zn
0.93570282 0.99646417 0.25282948 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
0.79458589 0.18611389 0.41699174 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 0.4340 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000209 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4300 -92231.4372 -92231.4452 0.0285 -3.5212
Dipole moment in unit cell = 0.0000 0.0000 1.7421 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000840 Ry/Bohr/e
siesta: 2 -92231.4792 -92231.4125 -92231.4206 0.0392 -3.5616
Dipole moment in unit cell = 0.0000 0.0000 0.7701 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e
siesta: 3 -92231.4279 -92231.4335 -92231.4415 0.0207 -3.5251
Dipole moment in unit cell = 0.0000 0.0000 0.7663 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000369 Ry/Bohr/e
siesta: 4 -92231.4278 -92231.4335 -92231.4415 0.0206 -3.5249
Dipole moment in unit cell = 0.0000 0.0000 0.5626 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000271 Ry/Bohr/e
siesta: 5 -92231.4278 -92231.4251 -92231.4331 0.0042 -3.5085
Dipole moment in unit cell = 0.0000 0.0000 0.5104 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e
siesta: 6 -92231.4271 -92231.4248 -92231.4328 0.0032 -3.5110
Dipole moment in unit cell = 0.0000 0.0000 0.5689 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e
siesta: 7 -92231.4262 -92231.4241 -92231.4322 0.0017 -3.5205
Dipole moment in unit cell = 0.0000 0.0000 0.5267 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e
siesta: 8 -92231.4260 -92231.4244 -92231.4325 0.0013 -3.5184
Dipole moment in unit cell = 0.0000 0.0000 0.5634 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000272 Ry/Bohr/e
siesta: 9 -92231.4259 -92231.4246 -92231.4326 0.0004 -3.5179
Dipole moment in unit cell = 0.0000 0.0000 0.5680 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4249
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.144707 -4.479754 -0.689646
----------------------------------------
Max 1.376102
Res 0.349661 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.134422 constrained
Stress-tensor-Voigt (kbar): -20.43 -29.28 -15.20 0.07 -0.29 1.17
(Free)E + p*V (eV/cell) -92190.3773
Target enthalpy (eV/cell) -92231.4330
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 0.463 0.214 1.978 1.981 1.970 1.982 1.970 0.007
0.004 0.001 0.002 0.009 0.234 0.180 0.231
2 11.216 0.473 0.207 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.232 0.173 0.222
3 11.351 0.569 0.187 1.976 1.977 1.977 1.976 1.966 0.008
0.006 0.004 0.007 0.007 0.211 0.226 0.252
4 11.203 0.497 0.188 1.979 1.976 1.977 1.985 1.975 0.007
0.005 0.002 0.002 0.008 0.233 0.154 0.214
5 11.246 0.459 0.225 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.235 0.191 0.236
6 11.230 0.505 0.203 1.973 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.213 0.372 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.243 0.242 0.218
15 11.232 0.410 0.214 1.980 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.211 0.382 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.241 0.212
19 11.212 0.412 0.202 1.982 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.227 0.233 0.219
21 11.209 0.366 0.228 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.242 0.215
23 11.214 0.372 0.283 1.985 1.977 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.218 0.210 0.232
25 11.187 0.362 0.230 1.982 1.973 1.976 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.226 0.220
26 11.209 0.385 0.217 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.224 0.232
27 11.208 0.389 0.217 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.226
28 11.214 0.400 0.208 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.229 0.228
29 11.208 0.392 0.216 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.226
30 11.212 0.383 0.222 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.234
37 11.200 0.386 0.212 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.006 0.005 0.005 0.230 0.231 0.224
39 11.229 0.431 0.192 1.984 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.228
41 11.205 0.400 0.205 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.194 0.365 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.233 0.229
45 11.190 0.375 0.217 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.193 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.227
49 11.166 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 0.227 0.224
50 11.178 0.348 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.175 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.174 0.339 0.237 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.169 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
54 11.174 0.335 0.239 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 11.154 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
63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.230
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.158 0.309 0.253 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
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.190 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 11.211 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
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 0.481 0.191 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.775 1.885 -0.047 1.662 1.876 1.669 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.784 1.883 -0.047 1.701 1.865 1.653 -0.083 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.734 1.826 -0.025 1.752 1.737 1.692 -0.100 -0.091 -0.082
0.007 0.005 0.003 0.006 0.004
10 6.779 1.882 -0.046 1.703 1.841 1.670 -0.082 -0.129 -0.088
0.007 0.005 0.006 0.006 0.005
11 6.704 1.836 -0.026 1.741 1.721 1.665 -0.099 -0.090 -0.071
0.007 0.005 0.004 0.005 0.005
12 6.780 1.881 -0.045 1.707 1.851 1.649 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.731 1.716 1.798 -0.094 -0.097 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.819 1.871 -0.051 1.734 1.760 1.782 -0.098 -0.107 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.795 1.874 -0.049 1.715 1.738 1.780 -0.089 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.791 1.872 -0.047 1.734 1.729 1.771 -0.096 -0.099 -0.106
0.008 0.006 0.005 0.007 0.006
22 6.807 1.875 -0.050 1.715 1.727 1.809 -0.091 -0.099 -0.114
0.009 0.006 0.006 0.008 0.006
24 6.755 1.885 -0.056 1.757 1.706 1.730 -0.104 -0.097 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.810 1.865 -0.046 1.769 1.744 1.757 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.794 1.864 -0.043 1.768 1.712 1.768 -0.104 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.798 1.864 -0.043 1.762 1.739 1.750 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.044 1.768 1.720 1.767 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.808 1.863 -0.045 1.767 1.741 1.760 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.819 1.867 -0.048 1.782 1.714 1.780 -0.112 -0.090 -0.110
0.008 0.007 0.007 0.008 0.006
38 6.825 1.860 -0.045 1.757 1.754 1.780 -0.102 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.753 1.745 1.759 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.816 1.862 -0.044 1.756 1.750 1.771 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.813 1.861 -0.043 1.762 1.749 1.762 -0.102 -0.105 -0.105
0.007 0.006 0.006 0.008 0.006
46 6.821 1.859 -0.044 1.753 1.754 1.779 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.816 1.860 -0.044 1.755 1.757 1.766 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.768 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.830 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.771 1.759 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.836 1.858 -0.046 1.770 1.756 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.836 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 1.779 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 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.657 1.239 0.014 0.226 0.388 0.302 0.056 0.023 0.068
0.073 0.061 0.068 0.060 0.079
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 983 MB
siesta: ==============================
Begin CG move = 118
==============================
outcoor: Atomic coordinates (fractional):
1.00673219 0.66075158 0.37435233 1 1 Zn
0.50509298 0.66214804 0.37694035 1 2 Zn
1.01186975 0.32431559 0.39052530 1 3 Zn
0.48891328 0.32590403 0.37987169 1 4 Zn
1.00493403 0.99703005 0.37711805 1 5 Zn
0.52408591 0.99622489 0.37701964 1 6 Zn
0.68665226 0.66363684 0.38896858 2 7 O
0.18713079 0.66057217 0.38611598 2 8 O
0.68301346 0.30779138 0.38662413 2 9 O
0.19744506 0.32688150 0.38717264 2 10 O
0.70958512 1.02542810 0.39031996 2 11 O
0.18456830 0.99642417 0.38688501 2 12 O
0.23720470 0.15971451 0.35292474 1 13 Zn
0.43731932 0.15565251 0.35044442 2 14 O
0.74493892 0.82708182 0.35611656 1 15 Zn
0.93439881 0.82970482 0.34985228 2 16 O
0.23857381 0.82940742 0.35556363 1 17 Zn
0.43819794 0.83514034 0.35321683 2 18 O
0.73874240 0.49477126 0.35643935 1 19 Zn
0.93384332 0.48410992 0.35561215 2 20 O
0.23620020 0.49425454 0.35294205 1 21 Zn
0.43490127 0.49430311 0.35106027 2 22 O
0.73484617 0.16229927 0.33587663 1 23 Zn
0.92455379 0.16739296 0.35173489 2 24 O
0.48071074 0.16188331 0.28313290 1 25 Zn
0.99531490 0.82726342 0.28341554 1 26 Zn
0.49314714 0.82850866 0.28650785 1 27 Zn
0.99236874 0.49426196 0.28932126 1 28 Zn
0.49374726 0.49401339 0.28474557 1 29 Zn
0.99464055 0.16269408 0.28639810 1 30 Zn
0.18730065 0.16092449 0.28714238 2 31 O
0.68656120 0.83073932 0.29061181 2 32 O
0.18797842 0.82784363 0.28795420 2 33 O
0.68714167 0.49410343 0.29035430 2 34 O
0.18543727 0.49641246 0.28730094 2 35 O
0.67457061 0.16161667 0.27674972 2 36 O
0.24132457 0.99350792 0.25191868 1 37 Zn
0.43407750 0.99085713 0.25203411 2 38 O
0.73651463 0.66174621 0.25329898 1 39 Zn
0.93181536 0.65826301 0.25337855 2 40 O
0.24350953 0.66204482 0.25204020 1 41 Zn
0.43749161 0.66251776 0.25292869 2 42 O
0.74449073 0.33835870 0.25084346 1 43 Zn
0.93667509 0.32980217 0.25352199 2 44 O
0.23518017 0.32925072 0.25191118 1 45 Zn
0.42927446 0.33128092 0.25186224 2 46 O
0.74370973 0.98516951 0.25077447 1 47 Zn
0.93569745 0.99647240 0.25281989 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
0.79455447 0.18612441 0.41699353 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 0.5812 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000280 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4259 -92231.4235 -92231.4316 0.0008 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 0.4352 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e
siesta: 2 -92231.4269 -92231.4261 -92231.4341 0.0041 -3.5153
Dipole moment in unit cell = 0.0000 0.0000 0.5633 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000271 Ry/Bohr/e
siesta: 3 -92231.4260 -92231.4240 -92231.4321 0.0006 -3.5172
Dipole moment in unit cell = 0.0000 0.0000 0.5599 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e
siesta: 4 -92231.4260 -92231.4248 -92231.4329 0.0004 -3.5177
Dipole moment in unit cell = 0.0000 0.0000 0.5671 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4253
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.173450 -4.497182 -0.724907
----------------------------------------
Max 1.376036
Res 0.349457 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.128801 constrained
Stress-tensor-Voigt (kbar): -20.44 -29.27 -15.17 0.07 -0.31 1.18
(Free)E + p*V (eV/cell) -92190.3972
Target enthalpy (eV/cell) -92231.4334
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 0.464 0.214 1.978 1.981 1.970 1.982 1.970 0.007
0.004 0.001 0.002 0.009 0.235 0.180 0.231
2 11.216 0.473 0.207 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.232 0.173 0.222
3 11.351 0.570 0.187 1.976 1.977 1.977 1.976 1.966 0.008
0.006 0.004 0.007 0.007 0.211 0.226 0.252
4 11.203 0.497 0.188 1.979 1.976 1.977 1.985 1.975 0.007
0.005 0.002 0.002 0.008 0.233 0.154 0.214
5 11.246 0.459 0.225 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.235 0.191 0.236
6 11.230 0.505 0.203 1.973 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.213 0.371 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.243 0.242 0.218
15 11.232 0.409 0.214 1.980 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.211 0.382 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.241 0.212
19 11.212 0.412 0.202 1.982 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.227 0.233 0.219
21 11.208 0.366 0.228 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.242 0.215
23 11.214 0.372 0.283 1.985 1.977 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.218 0.210 0.232
25 11.186 0.362 0.230 1.982 1.973 1.976 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.226 0.220
26 11.209 0.385 0.217 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.224 0.232
27 11.208 0.389 0.217 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.226
28 11.215 0.400 0.208 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.229 0.228
29 11.208 0.392 0.216 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.226
30 11.212 0.383 0.222 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.234
37 11.200 0.386 0.212 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.005 0.230 0.231 0.224
39 11.229 0.431 0.192 1.984 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.228
41 11.204 0.400 0.205 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
43 11.194 0.365 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.233 0.229
45 11.190 0.375 0.217 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.193 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.227
49 11.166 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 0.227 0.224
50 11.178 0.348 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.175 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
52 11.174 0.339 0.237 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.225
53 11.169 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
54 11.174 0.335 0.239 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 11.154 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
63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.230
65 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
67 11.158 0.309 0.253 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
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.190 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 11.211 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
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 0.481 0.191 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.775 1.885 -0.047 1.662 1.876 1.669 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.785 1.883 -0.047 1.701 1.865 1.653 -0.083 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.734 1.826 -0.025 1.752 1.737 1.692 -0.100 -0.091 -0.083
0.007 0.005 0.003 0.006 0.004
10 6.779 1.882 -0.046 1.703 1.841 1.670 -0.082 -0.129 -0.088
0.007 0.005 0.006 0.006 0.005
11 6.703 1.836 -0.026 1.741 1.721 1.665 -0.099 -0.090 -0.071
0.007 0.005 0.004 0.005 0.005
12 6.780 1.881 -0.045 1.707 1.851 1.649 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.731 1.716 1.798 -0.094 -0.097 -0.113
0.008 0.006 0.005 0.008 0.006
16 6.819 1.871 -0.051 1.734 1.760 1.782 -0.098 -0.107 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.795 1.874 -0.049 1.715 1.738 1.780 -0.089 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.791 1.872 -0.047 1.734 1.729 1.771 -0.096 -0.099 -0.106
0.008 0.006 0.005 0.007 0.006
22 6.807 1.875 -0.050 1.715 1.727 1.809 -0.091 -0.099 -0.115
0.009 0.006 0.006 0.008 0.006
24 6.755 1.885 -0.056 1.757 1.706 1.730 -0.104 -0.097 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.810 1.865 -0.046 1.769 1.744 1.757 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.793 1.864 -0.043 1.768 1.712 1.768 -0.104 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.798 1.864 -0.043 1.762 1.740 1.750 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.044 1.768 1.720 1.767 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.809 1.863 -0.045 1.767 1.741 1.760 -0.103 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.819 1.867 -0.048 1.782 1.714 1.780 -0.112 -0.090 -0.110
0.008 0.007 0.007 0.008 0.006
38 6.825 1.860 -0.045 1.757 1.754 1.780 -0.102 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.753 1.744 1.759 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.816 1.862 -0.044 1.756 1.750 1.771 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.813 1.861 -0.043 1.762 1.749 1.762 -0.102 -0.105 -0.105
0.007 0.006 0.006 0.008 0.006
46 6.821 1.859 -0.044 1.753 1.754 1.779 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.816 1.860 -0.044 1.755 1.757 1.766 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.768 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.830 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.771 1.759 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.836 1.858 -0.046 1.770 1.756 1.784 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.836 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.107 -0.109
0.009 0.007 0.006 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 1.779 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 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.657 1.239 0.014 0.226 0.388 0.302 0.056 0.023 0.068
0.073 0.061 0.068 0.060 0.079
mulliken: Qtot = 867.000
cgvc: Finished line minimization 46. Mean atomic displacement = 0.0107
* Maximum dynamic memory allocated = 983 MB
siesta: ==============================
Begin CG move = 119
==============================
outcoor: Atomic coordinates (fractional):
1.00708616 0.65999532 0.37464349 1 1 Zn
0.50574964 0.66187612 0.37703934 1 2 Zn
1.01103994 0.32421586 0.39066821 1 3 Zn
0.49047019 0.32596535 0.37990550 1 4 Zn
1.00538967 0.99720251 0.37694983 1 5 Zn
0.52363806 0.99641893 0.37679796 1 6 Zn
0.68680669 0.66365243 0.38871632 2 7 O
0.18718080 0.66064614 0.38633627 2 8 O
0.68305829 0.30747656 0.38642031 2 9 O
0.19623576 0.32727858 0.38709746 2 10 O
0.70885663 1.02603527 0.39013866 2 11 O
0.18527963 0.99696372 0.38699848 2 12 O
0.23684379 0.16072795 0.35301464 1 13 Zn
0.43682129 0.15610138 0.35053588 2 14 O
0.74526726 0.82769955 0.35615133 1 15 Zn
0.93535723 0.82977977 0.34988220 2 16 O
0.23888496 0.82931356 0.35571982 1 17 Zn
0.43783455 0.83488882 0.35308052 2 18 O
0.73968796 0.49488941 0.35635995 1 19 Zn
0.93395862 0.48402836 0.35533067 2 20 O
0.23573453 0.49462810 0.35284977 1 21 Zn
0.43494080 0.49399942 0.35138976 2 22 O
0.73470830 0.16172767 0.33569568 1 23 Zn
0.92441684 0.16713259 0.35166194 2 24 O
0.47976526 0.16195346 0.28316858 1 25 Zn
0.99545635 0.82731816 0.28335385 1 26 Zn
0.49334717 0.82863443 0.28646751 1 27 Zn
0.99232182 0.49435098 0.28917110 1 28 Zn
0.49383737 0.49401491 0.28539784 1 29 Zn
0.99487765 0.16278118 0.28620929 1 30 Zn
0.18701257 0.16100936 0.28705909 2 31 O
0.68671617 0.83082812 0.29080388 2 32 O
0.18846235 0.82772519 0.28824401 2 33 O
0.68690272 0.49417189 0.29027700 2 34 O
0.18514918 0.49636931 0.28710772 2 35 O
0.67434245 0.16183007 0.27653922 2 36 O
0.24033658 0.99341566 0.25200416 1 37 Zn
0.43378316 0.99085219 0.25202732 2 38 O
0.73633458 0.66203097 0.25331883 1 39 Zn
0.93150989 0.65862078 0.25330873 2 40 O
0.24360240 0.66189252 0.25207584 1 41 Zn
0.43793854 0.66242747 0.25297154 2 42 O
0.74486761 0.33819172 0.25075702 1 43 Zn
0.93695956 0.32972664 0.25355673 2 44 O
0.23518738 0.32940610 0.25192584 1 45 Zn
0.42966190 0.33144736 0.25186419 2 46 O
0.74394722 0.98498338 0.25066383 1 47 Zn
0.93555272 0.99666956 0.25295756 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
0.79461256 0.18585464 0.41696372 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 0.5517 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4404 -92231.4397 -92231.4478 0.0153 -3.5131
Dipole moment in unit cell = 0.0000 0.0000 1.1453 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000552 Ry/Bohr/e
siesta: 2 -92231.4551 -92231.4327 -92231.4408 0.0224 -3.5437
Dipole moment in unit cell = 0.0000 0.0000 0.6931 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e
siesta: 3 -92231.4387 -92231.4390 -92231.4469 0.0113 -3.5188
Dipole moment in unit cell = 0.0000 0.0000 0.6456 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 4 -92231.4384 -92231.4391 -92231.4471 0.0107 -3.5171
Dipole moment in unit cell = 0.0000 0.0000 0.5572 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e
siesta: 5 -92231.4387 -92231.4378 -92231.4459 0.0040 -3.5151
Dipole moment in unit cell = 0.0000 0.0000 0.5761 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e
siesta: 6 -92231.4381 -92231.4374 -92231.4454 0.0012 -3.5151
Dipole moment in unit cell = 0.0000 0.0000 0.5884 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000284 Ry/Bohr/e
siesta: 7 -92231.4381 -92231.4373 -92231.4454 0.0016 -3.5154
Dipole moment in unit cell = 0.0000 0.0000 0.5918 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000285 Ry/Bohr/e
siesta: 8 -92231.4380 -92231.4375 -92231.4456 0.0004 -3.5159
Dipole moment in unit cell = 0.0000 0.0000 0.5945 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4374
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.948765 -4.589066 -0.426153
----------------------------------------
Max 1.375042
Res 0.349896 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.208553 constrained
Stress-tensor-Voigt (kbar): -20.69 -29.26 -15.12 0.06 -0.31 1.17
(Free)E + p*V (eV/cell) -92190.2845
Target enthalpy (eV/cell) -92231.4455
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 0.465 0.214 1.978 1.981 1.970 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.235 0.180 0.230
2 11.216 0.473 0.208 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.232 0.173 0.222
3 11.352 0.570 0.187 1.976 1.977 1.977 1.976 1.966 0.008
0.006 0.004 0.007 0.007 0.211 0.227 0.253
4 11.200 0.492 0.190 1.978 1.976 1.977 1.984 1.975 0.007
0.005 0.002 0.002 0.008 0.233 0.154 0.214
5 11.247 0.460 0.225 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.235 0.191 0.236
6 11.230 0.504 0.203 1.973 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.213 0.371 0.225 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.218
15 11.232 0.411 0.213 1.980 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.209 0.381 0.220 1.982 1.974 1.978 1.982 1.973 0.004
0.006 0.007 0.003 0.006 0.241 0.241 0.212
19 11.212 0.411 0.202 1.982 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.233 0.220
21 11.210 0.369 0.227 1.984 1.973 1.977 1.982 1.973 0.002
0.006 0.007 0.003 0.005 0.244 0.242 0.215
23 11.214 0.372 0.283 1.985 1.977 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.218 0.210 0.232
25 11.189 0.364 0.229 1.982 1.972 1.976 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.237 0.226 0.220
26 11.210 0.387 0.216 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.224 0.231
27 11.208 0.389 0.217 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.226
28 11.212 0.397 0.209 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.229 0.228
29 11.209 0.392 0.215 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.210 0.378 0.225 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.234
37 11.201 0.386 0.212 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.006 0.005 0.005 0.230 0.231 0.224
39 11.228 0.431 0.192 1.984 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.228
41 11.206 0.402 0.204 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.194 0.365 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.233 0.229
45 11.190 0.375 0.218 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.227
49 11.166 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 0.227 0.224
50 11.178 0.348 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.175 0.338 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.174 0.338 0.237 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.168 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.175 0.336 0.239 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 11.154 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
63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.230
65 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
67 11.158 0.309 0.253 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
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 11.148 0.304 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.243 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 0.190 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 11.211 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
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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.777 1.883 -0.046 1.663 1.879 1.669 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.785 1.884 -0.047 1.702 1.863 1.653 -0.084 -0.140 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.735 1.826 -0.026 1.754 1.738 1.691 -0.100 -0.091 -0.082
0.007 0.005 0.003 0.006 0.004
10 6.780 1.880 -0.045 1.703 1.840 1.672 -0.082 -0.129 -0.088
0.007 0.005 0.006 0.006 0.005
11 6.705 1.836 -0.026 1.742 1.721 1.666 -0.099 -0.090 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.779 1.882 -0.045 1.706 1.851 1.649 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.731 1.716 1.797 -0.094 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.817 1.871 -0.050 1.733 1.759 1.782 -0.098 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.794 1.874 -0.049 1.716 1.738 1.779 -0.090 -0.099 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.793 1.873 -0.047 1.736 1.729 1.771 -0.096 -0.100 -0.105
0.008 0.006 0.005 0.008 0.006
22 6.808 1.875 -0.050 1.716 1.727 1.809 -0.091 -0.099 -0.115
0.009 0.006 0.006 0.008 0.006
24 6.755 1.885 -0.055 1.756 1.706 1.730 -0.103 -0.097 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.811 1.865 -0.046 1.768 1.746 1.757 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.793 1.864 -0.043 1.769 1.711 1.768 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.798 1.864 -0.043 1.762 1.738 1.751 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.043 1.768 1.721 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 1.767 1.742 1.761 -0.103 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.816 1.867 -0.048 1.781 1.712 1.779 -0.112 -0.090 -0.110
0.008 0.007 0.007 0.008 0.006
38 6.824 1.860 -0.045 1.756 1.753 1.781 -0.102 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.753 1.745 1.759 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.814 1.862 -0.044 1.756 1.748 1.771 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.814 1.861 -0.044 1.761 1.751 1.763 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.859 -0.044 1.753 1.752 1.779 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.817 1.860 -0.044 1.755 1.759 1.765 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.769 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.767 1.744 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.830 1.858 -0.045 1.768 1.757 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.836 1.858 -0.046 1.770 1.756 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.836 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.841 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.767 1.780 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 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.656 1.239 0.014 0.226 0.389 0.301 0.056 0.023 0.069
0.073 0.061 0.068 0.060 0.078
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 984 MB
siesta: ==============================
Begin CG move = 120
==============================
outcoor: Atomic coordinates (fractional):
1.00765250 0.65878530 0.37510934 1 1 Zn
0.50680029 0.66144105 0.37719772 1 2 Zn
1.00971225 0.32405629 0.39089685 1 3 Zn
0.49296124 0.32606346 0.37995959 1 4 Zn
1.00611868 0.99747844 0.37668069 1 5 Zn
0.52292150 0.99672939 0.37644326 1 6 Zn
0.68705378 0.66367739 0.38831270 2 7 O
0.18726081 0.66076450 0.38668875 2 8 O
0.68313002 0.30697285 0.38609419 2 9 O
0.19430087 0.32791390 0.38697718 2 10 O
0.70769105 1.02700675 0.38984858 2 11 O
0.18641776 0.99782698 0.38718004 2 12 O
0.23626634 0.16234945 0.35315848 1 13 Zn
0.43602443 0.15681958 0.35068221 2 14 O
0.74579261 0.82868791 0.35620698 1 15 Zn
0.93689070 0.82989968 0.34993008 2 16 O
0.23938281 0.82916339 0.35596974 1 17 Zn
0.43725313 0.83448639 0.35286243 2 18 O
0.74120086 0.49507845 0.35623293 1 19 Zn
0.93414311 0.48389786 0.35488029 2 20 O
0.23498944 0.49522581 0.35270212 1 21 Zn
0.43500404 0.49351352 0.35191694 2 22 O
0.73448770 0.16081311 0.33540615 1 23 Zn
0.92419773 0.16671599 0.35154524 2 24 O
0.47825250 0.16206571 0.28322567 1 25 Zn
0.99568267 0.82740575 0.28325514 1 26 Zn
0.49366723 0.82883568 0.28640296 1 27 Zn
0.99224674 0.49449340 0.28893083 1 28 Zn
0.49398155 0.49401733 0.28644147 1 29 Zn
0.99525701 0.16292053 0.28590718 1 30 Zn
0.18655164 0.16114515 0.28692581 2 31 O
0.68696412 0.83097021 0.29111119 2 32 O
0.18923665 0.82753568 0.28870772 2 33 O
0.68652039 0.49428142 0.29015331 2 34 O
0.18468825 0.49630026 0.28679857 2 35 O
0.67397739 0.16217152 0.27620241 2 36 O
0.23875580 0.99326804 0.25214093 1 37 Zn
0.43331221 0.99084427 0.25201647 2 38 O
0.73604649 0.66248658 0.25335060 1 39 Zn
0.93102114 0.65919320 0.25319702 2 40 O
0.24375100 0.66164884 0.25213286 1 41 Zn
0.43865364 0.66228301 0.25304010 2 42 O
0.74547062 0.33792456 0.25061872 1 43 Zn
0.93741470 0.32960579 0.25361231 2 44 O
0.23519892 0.32965470 0.25194929 1 45 Zn
0.43028181 0.33171366 0.25186732 2 46 O
0.74432720 0.98468557 0.25048681 1 47 Zn
0.93532115 0.99698500 0.25317783 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
0.79470551 0.18542300 0.41691601 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 0.6086 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4339 -92231.4374 -92231.4455 0.0321 -3.5097
Dipole moment in unit cell = 0.0000 0.0000 1.0724 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000517 Ry/Bohr/e
siesta: 2 -92231.4485 -92231.4205 -92231.4287 0.0224 -3.5365
Dipole moment in unit cell = 0.0000 0.0000 0.8423 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000406 Ry/Bohr/e
siesta: 3 -92231.4318 -92231.4310 -92231.4390 0.0139 -3.5218
Dipole moment in unit cell = 0.0000 0.0000 0.5496 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e
siesta: 4 -92231.4307 -92231.4284 -92231.4364 0.0067 -3.5113
Dipole moment in unit cell = 0.0000 0.0000 0.5501 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e
siesta: 5 -92231.4313 -92231.4271 -92231.4352 0.0049 -3.5115
Dipole moment in unit cell = 0.0000 0.0000 0.6267 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e
siesta: 6 -92231.4291 -92231.4264 -92231.4344 0.0024 -3.5122
Dipole moment in unit cell = 0.0000 0.0000 0.6407 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e
siesta: 7 -92231.4290 -92231.4264 -92231.4345 0.0022 -3.5127
Dipole moment in unit cell = 0.0000 0.0000 0.6342 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000306 Ry/Bohr/e
siesta: 8 -92231.4287 -92231.4271 -92231.4352 0.0006 -3.5129
Dipole moment in unit cell = 0.0000 0.0000 0.6305 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e
siesta: 9 -92231.4287 -92231.4274 -92231.4355 0.0004 -3.5125
Dipole moment in unit cell = 0.0000 0.0000 0.6325 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4278
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.556023 -4.780791 -0.269999
----------------------------------------
Max 1.376902
Res 0.357075 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.362409 constrained
Stress-tensor-Voigt (kbar): -21.11 -29.13 -15.01 0.04 -0.35 1.18
(Free)E + p*V (eV/cell) -92190.1646
Target enthalpy (eV/cell) -92231.4359
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 0.467 0.213 1.978 1.981 1.970 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.235 0.180 0.230
2 11.216 0.473 0.208 1.979 1.981 1.972 1.982 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.174 0.222
3 11.355 0.570 0.188 1.976 1.977 1.977 1.976 1.965 0.008
0.006 0.004 0.008 0.007 0.210 0.229 0.254
4 11.195 0.484 0.194 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.155 0.215
5 11.249 0.460 0.226 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.192 0.237
6 11.229 0.503 0.203 1.973 1.981 1.974 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.241 0.161 0.214
13 11.213 0.371 0.226 1.983 1.972 1.977 1.982 1.972 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.219
15 11.233 0.413 0.211 1.980 1.977 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.206 0.378 0.221 1.982 1.974 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.240 0.212
19 11.211 0.410 0.203 1.981 1.975 1.977 1.982 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.233 0.220
21 11.212 0.373 0.225 1.984 1.973 1.977 1.982 1.974 0.002
0.007 0.007 0.003 0.005 0.243 0.242 0.215
23 11.214 0.372 0.282 1.985 1.977 1.960 1.973 1.978 0.002
0.008 0.006 0.006 0.005 0.217 0.210 0.233
25 11.192 0.368 0.227 1.982 1.972 1.976 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.237 0.226 0.220
26 11.212 0.389 0.215 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.231
27 11.209 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.225
28 11.208 0.392 0.211 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.229 0.227
29 11.210 0.393 0.214 1.982 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.227
30 11.206 0.371 0.229 1.981 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.234
37 11.202 0.388 0.212 1.983 1.975 1.976 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.225
39 11.227 0.430 0.192 1.984 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.227
41 11.208 0.405 0.202 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.193 0.364 0.228 1.981 1.977 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.228
45 11.190 0.374 0.218 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.195 0.366 0.229 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.235 0.227
49 11.165 0.328 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.178 0.347 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.225
51 11.175 0.338 0.238 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.175 0.338 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.226
53 11.166 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
54 11.177 0.338 0.238 1.981 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
61 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
63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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
67 11.157 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 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 11.148 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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
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 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.882 -0.046 1.664 1.883 1.668 -0.081 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.785 1.884 -0.047 1.704 1.861 1.652 -0.084 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.738 1.826 -0.026 1.757 1.741 1.689 -0.101 -0.092 -0.081
0.008 0.005 0.003 0.006 0.004
10 6.782 1.879 -0.045 1.703 1.839 1.676 -0.083 -0.129 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.708 1.836 -0.027 1.744 1.721 1.669 -0.100 -0.090 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.777 1.883 -0.045 1.704 1.851 1.648 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.873 -0.049 1.731 1.717 1.796 -0.094 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.814 1.871 -0.050 1.731 1.757 1.782 -0.097 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.794 1.874 -0.048 1.716 1.739 1.777 -0.090 -0.099 -0.108
0.008 0.006 0.005 0.008 0.007
20 6.795 1.873 -0.048 1.740 1.728 1.771 -0.097 -0.100 -0.105
0.008 0.006 0.005 0.008 0.006
22 6.809 1.875 -0.051 1.718 1.727 1.810 -0.091 -0.098 -0.115
0.009 0.006 0.006 0.008 0.006
24 6.754 1.884 -0.055 1.755 1.706 1.731 -0.103 -0.097 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.813 1.866 -0.046 1.768 1.748 1.757 -0.104 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.793 1.864 -0.043 1.771 1.709 1.768 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.796 1.864 -0.043 1.760 1.736 1.752 -0.101 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.863 -0.043 1.769 1.722 1.764 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.811 1.863 -0.045 1.768 1.743 1.762 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.813 1.867 -0.047 1.779 1.709 1.779 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.822 1.860 -0.044 1.755 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.752 1.746 1.759 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.757 1.745 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.761 1.753 1.764 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.818 1.859 -0.043 1.753 1.748 1.780 -0.101 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.818 1.860 -0.044 1.755 1.761 1.765 -0.101 -0.107 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.769 1.755 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.766 1.744 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.770 1.761 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.836 1.858 -0.046 1.770 1.756 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.836 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.841 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.860 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.654 1.238 0.014 0.226 0.389 0.299 0.056 0.023 0.070
0.073 0.061 0.067 0.060 0.077
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 986 MB
siesta: ==============================
Begin CG move = 121
==============================
outcoor: Atomic coordinates (fractional):
1.00722777 0.65969276 0.37475997 1 1 Zn
0.50601235 0.66176734 0.37707894 1 2 Zn
1.01070796 0.32417596 0.39072538 1 3 Zn
0.49109307 0.32598988 0.37991902 1 4 Zn
1.00557195 0.99727151 0.37688254 1 5 Zn
0.52345889 0.99649656 0.37670927 1 6 Zn
0.68686847 0.66365867 0.38861540 2 7 O
0.18720080 0.66067574 0.38642441 2 8 O
0.68307623 0.30735061 0.38633876 2 9 O
0.19575195 0.32743744 0.38706739 2 10 O
0.70856518 1.02627819 0.39006612 2 11 O
0.18556421 0.99717957 0.38704388 2 12 O
0.23669940 0.16113340 0.35305061 1 13 Zn
0.43662204 0.15628096 0.35057247 2 14 O
0.74539862 0.82794668 0.35616525 1 15 Zn
0.93574067 0.82980975 0.34989417 2 16 O
0.23900945 0.82927601 0.35578231 1 17 Zn
0.43768917 0.83478820 0.35302599 2 18 O
0.74006625 0.49493668 0.35632819 1 19 Zn
0.93400475 0.48399572 0.35521805 2 20 O
0.23554822 0.49477756 0.35281285 1 21 Zn
0.43495661 0.49387792 0.35152158 2 22 O
0.73465314 0.16149899 0.33562328 1 23 Zn
0.92436205 0.16702842 0.35163276 2 24 O
0.47938700 0.16198153 0.28318286 1 25 Zn
0.99551294 0.82734006 0.28332916 1 26 Zn
0.49342720 0.82868475 0.28645137 1 27 Zn
0.99230305 0.49438659 0.28911102 1 28 Zn
0.49387342 0.49401551 0.28565879 1 29 Zn
0.99497251 0.16281602 0.28613375 1 30 Zn
0.18689731 0.16104331 0.28702576 2 31 O
0.68677817 0.83086365 0.29088072 2 32 O
0.18865596 0.82767780 0.28835996 2 33 O
0.68680712 0.49419928 0.29024607 2 34 O
0.18503393 0.49635204 0.28703042 2 35 O
0.67425117 0.16191545 0.27645500 2 36 O
0.23994131 0.99337874 0.25203836 1 37 Zn
0.43366540 0.99085021 0.25202461 2 38 O
0.73626254 0.66214489 0.25332677 1 39 Zn
0.93138768 0.65876391 0.25328080 2 40 O
0.24363956 0.66183159 0.25209010 1 41 Zn
0.43811735 0.66239135 0.25298868 2 42 O
0.74501839 0.33812492 0.25072244 1 43 Zn
0.93707337 0.32969642 0.25357063 2 44 O
0.23519027 0.32946826 0.25193170 1 45 Zn
0.42981690 0.33151394 0.25186498 2 46 O
0.74404223 0.98490891 0.25061957 1 47 Zn
0.93549481 0.99674843 0.25301263 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
0.79463580 0.18574671 0.41695179 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 0.6682 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4427 -92231.4281 -92231.4362 0.0250 -3.5187
Dipole moment in unit cell = -0.0000 -0.0000 -0.2524 D
Electric field for dipole correction = 0.000000 0.000000 0.000122 Ry/Bohr/e
siesta: 2 -92231.4809 -92231.4333 -92231.4414 0.0289 -3.5055
Dipole moment in unit cell = 0.0000 0.0000 0.4721 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e
siesta: 3 -92231.4412 -92231.4313 -92231.4397 0.0190 -3.5115
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: 4 -92231.4409 -92231.4329 -92231.4410 0.0149 -3.5107
Dipole moment in unit cell = 0.0000 0.0000 0.6448 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 5 -92231.4409 -92231.4360 -92231.4442 0.0043 -3.5151
Dipole moment in unit cell = 0.0000 0.0000 0.6107 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000294 Ry/Bohr/e
siesta: 6 -92231.4399 -92231.4372 -92231.4453 0.0023 -3.5145
Dipole moment in unit cell = 0.0000 0.0000 0.6063 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000292 Ry/Bohr/e
siesta: 7 -92231.4397 -92231.4378 -92231.4459 0.0018 -3.5147
Dipole moment in unit cell = 0.0000 0.0000 0.6082 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e
siesta: 8 -92231.4396 -92231.4387 -92231.4467 0.0005 -3.5146
Dipole moment in unit cell = 0.0000 0.0000 0.6021 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000290 Ry/Bohr/e
siesta: 9 -92231.4395 -92231.4386 -92231.4467 0.0004 -3.5144
Dipole moment in unit cell = 0.0000 0.0000 0.6007 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4392
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.860587 -4.644702 -0.345124
----------------------------------------
Max 1.375470
Res 0.350927 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.246533 constrained
Stress-tensor-Voigt (kbar): -20.80 -29.23 -15.08 0.06 -0.33 1.18
(Free)E + p*V (eV/cell) -92190.2675
Target enthalpy (eV/cell) -92231.4473
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 0.465 0.213 1.978 1.981 1.970 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.235 0.180 0.230
2 11.216 0.473 0.208 1.979 1.980 1.973 1.982 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.173 0.222
3 11.353 0.570 0.187 1.976 1.977 1.977 1.976 1.966 0.008
0.006 0.004 0.007 0.007 0.211 0.227 0.253
4 11.199 0.490 0.191 1.978 1.977 1.976 1.984 1.974 0.007
0.005 0.002 0.002 0.008 0.233 0.154 0.215
5 11.248 0.460 0.225 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.236 0.191 0.236
6 11.229 0.504 0.203 1.973 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.214
13 11.213 0.371 0.226 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.219
15 11.232 0.411 0.212 1.980 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.208 0.380 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.241 0.212
19 11.211 0.411 0.203 1.981 1.975 1.977 1.983 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.233 0.220
21 11.210 0.370 0.226 1.984 1.973 1.977 1.982 1.973 0.002
0.007 0.007 0.003 0.005 0.243 0.242 0.215
23 11.214 0.372 0.282 1.985 1.977 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.232
25 11.189 0.365 0.228 1.982 1.972 1.976 1.981 1.975 0.004
0.006 0.007 0.004 0.006 0.237 0.226 0.220
26 11.210 0.387 0.216 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.238 0.224 0.231
27 11.208 0.389 0.217 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.225
28 11.211 0.396 0.209 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.229 0.228
29 11.209 0.393 0.215 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.209 0.376 0.226 1.981 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.234
37 11.201 0.387 0.212 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.006 0.005 0.005 0.230 0.231 0.224
39 11.228 0.431 0.192 1.984 1.975 1.975 1.981 1.976 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.228
41 11.206 0.402 0.204 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.193 0.365 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.233 0.228
45 11.190 0.374 0.218 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.235 0.227
49 11.166 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 0.227 0.224
50 11.178 0.348 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.175 0.338 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.174 0.338 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.226
53 11.168 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.176 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.227
61 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
63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.230
65 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 0.228 0.228 0.229
67 11.157 0.309 0.253 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
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 11.148 0.304 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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
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 0.243 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 0.190 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 11.211 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
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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.777 1.883 -0.046 1.663 1.880 1.669 -0.081 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.785 1.884 -0.047 1.702 1.863 1.652 -0.084 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.736 1.826 -0.026 1.754 1.739 1.690 -0.101 -0.092 -0.082
0.007 0.005 0.003 0.006 0.004
10 6.780 1.880 -0.045 1.703 1.840 1.673 -0.083 -0.129 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.706 1.836 -0.026 1.743 1.721 1.667 -0.099 -0.090 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.778 1.882 -0.045 1.705 1.851 1.649 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.731 1.716 1.797 -0.094 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.816 1.871 -0.050 1.732 1.758 1.781 -0.098 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.794 1.874 -0.049 1.716 1.738 1.778 -0.090 -0.099 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.793 1.873 -0.048 1.737 1.729 1.771 -0.097 -0.100 -0.105
0.008 0.006 0.005 0.008 0.006
22 6.808 1.875 -0.050 1.717 1.727 1.809 -0.091 -0.099 -0.115
0.009 0.006 0.006 0.008 0.006
24 6.754 1.884 -0.055 1.756 1.706 1.730 -0.103 -0.097 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.812 1.865 -0.046 1.768 1.746 1.757 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.793 1.864 -0.043 1.770 1.710 1.768 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.797 1.864 -0.043 1.761 1.738 1.752 -0.101 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.043 1.768 1.721 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 1.767 1.742 1.761 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.816 1.867 -0.047 1.780 1.711 1.779 -0.111 -0.090 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.823 1.860 -0.045 1.756 1.752 1.781 -0.102 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.753 1.745 1.759 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.814 1.862 -0.044 1.756 1.747 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.861 -0.044 1.761 1.751 1.763 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.819 1.859 -0.044 1.753 1.751 1.779 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.817 1.860 -0.044 1.755 1.760 1.765 -0.101 -0.107 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.832 1.858 -0.045 1.769 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.767 1.744 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.830 1.858 -0.045 1.768 1.757 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.836 1.858 -0.046 1.770 1.756 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.836 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
62 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
64 6.841 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.656 1.238 0.014 0.226 0.389 0.300 0.056 0.023 0.069
0.073 0.061 0.068 0.060 0.078
mulliken: Qtot = 867.000
cgvc: Finished line minimization 47. Mean atomic displacement = 0.0150
* Maximum dynamic memory allocated = 987 MB
siesta: ==============================
Begin CG move = 122
==============================
outcoor: Atomic coordinates (fractional):
1.00736037 0.65918779 0.37526538 1 1 Zn
0.50611243 0.66172188 0.37709816 1 2 Zn
1.00920400 0.32395897 0.39090631 1 3 Zn
0.49414465 0.32582037 0.37988648 1 4 Zn
1.00626579 0.99744107 0.37683153 1 5 Zn
0.52279339 0.99670205 0.37655112 1 6 Zn
0.68753450 0.66348507 0.38825038 2 7 O
0.18757944 0.66066811 0.38675948 2 8 O
0.68384398 0.30738515 0.38609334 2 9 O
0.19398139 0.32822907 0.38696333 2 10 O
0.70788751 1.02660927 0.38989833 2 11 O
0.18628586 0.99779725 0.38714544 2 12 O
0.23632865 0.16186490 0.35314996 1 13 Zn
0.43600591 0.15716031 0.35070121 2 14 O
0.74567304 0.82860323 0.35620818 1 15 Zn
0.93627897 0.82953392 0.34995662 2 16 O
0.23938302 0.82937512 0.35595040 1 17 Zn
0.43757407 0.83422414 0.35289940 2 18 O
0.74173849 0.49494625 0.35623499 1 19 Zn
0.93422796 0.48399318 0.35493412 2 20 O
0.23516554 0.49518458 0.35276582 1 21 Zn
0.43471450 0.49361541 0.35205992 2 22 O
0.73463520 0.16112245 0.33531036 1 23 Zn
0.92402839 0.16676379 0.35153179 2 24 O
0.47760447 0.16199630 0.28314884 1 25 Zn
0.99568190 0.82729789 0.28339609 1 26 Zn
0.49357288 0.82881080 0.28640394 1 27 Zn
0.99236350 0.49455865 0.28887425 1 28 Zn
0.49380925 0.49398180 0.28664673 1 29 Zn
0.99519124 0.16289424 0.28599478 1 30 Zn
0.18674816 0.16113385 0.28698329 2 31 O
0.68695938 0.83106057 0.29105745 2 32 O
0.18907168 0.82746115 0.28865900 2 33 O
0.68677300 0.49415525 0.29017867 2 34 O
0.18472222 0.49649792 0.28688374 2 35 O
0.67360553 0.16209442 0.27621061 2 36 O
0.23820611 0.99314150 0.25211269 1 37 Zn
0.43296895 0.99078117 0.25202037 2 38 O
0.73589462 0.66234779 0.25337074 1 39 Zn
0.93106508 0.65923765 0.25317915 2 40 O
0.24397208 0.66187369 0.25210980 1 41 Zn
0.43868727 0.66194421 0.25312262 2 42 O
0.74514152 0.33803354 0.25069211 1 43 Zn
0.93724787 0.32969954 0.25353507 2 44 O
0.23526194 0.32958514 0.25190190 1 45 Zn
0.43023383 0.33217513 0.25195781 2 46 O
0.74408718 0.98491091 0.25051358 1 47 Zn
0.93543935 0.99692359 0.25309961 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
0.79446940 0.18540899 0.41680511 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 0.5514 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4620 -92231.4489 -92231.4569 0.0319 -3.5101
Dipole moment in unit cell = 0.0000 0.0000 1.5996 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000771 Ry/Bohr/e
siesta: 2 -92231.4998 -92231.4484 -92231.4565 0.0347 -3.5581
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: 3 -92231.4603 -92231.4511 -92231.4591 0.0227 -3.5179
Dipole moment in unit cell = 0.0000 0.0000 0.8134 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: 4 -92231.4602 -92231.4512 -92231.4592 0.0226 -3.5174
Dipole moment in unit cell = 0.0000 0.0000 0.5949 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e
siesta: 5 -92231.4602 -92231.4553 -92231.4634 0.0056 -3.5082
Dipole moment in unit cell = 0.0000 0.0000 0.5685 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e
siesta: 6 -92231.4595 -92231.4563 -92231.4644 0.0031 -3.5093
Dipole moment in unit cell = 0.0000 0.0000 0.6306 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e
siesta: 7 -92231.4589 -92231.4569 -92231.4650 0.0011 -3.5138
Dipole moment in unit cell = 0.0000 0.0000 0.6030 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e
siesta: 8 -92231.4588 -92231.4575 -92231.4656 0.0009 -3.5117
Dipole moment in unit cell = 0.0000 0.0000 0.6298 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e
siesta: 9 -92231.4587 -92231.4576 -92231.4657 0.0006 -3.5120
Dipole moment in unit cell = 0.0000 0.0000 0.6338 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e
siesta: 10 -92231.4587 -92231.4581 -92231.4662 0.0003 -3.5123
Dipole moment in unit cell = 0.0000 0.0000 0.6339 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000306 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4581
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.549953 -4.782203 -0.371567
----------------------------------------
Max 1.376251
Res 0.352833 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.301535 constrained
Stress-tensor-Voigt (kbar): -20.98 -29.09 -15.07 0.05 -0.32 1.22
(Free)E + p*V (eV/cell) -92190.2643
Target enthalpy (eV/cell) -92231.4662
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 0.468 0.212 1.978 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.235 0.179 0.230
2 11.215 0.473 0.207 1.979 1.980 1.972 1.982 1.971 0.007
0.004 0.001 0.002 0.008 0.232 0.173 0.223
3 11.355 0.570 0.188 1.976 1.977 1.977 1.976 1.965 0.008
0.006 0.005 0.008 0.007 0.210 0.229 0.254
4 11.194 0.484 0.194 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.154 0.215
5 11.250 0.462 0.225 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.236 0.191 0.237
6 11.230 0.506 0.202 1.973 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.214
13 11.213 0.371 0.225 1.983 1.973 1.977 1.982 1.972 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.219
15 11.231 0.411 0.212 1.980 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.208 0.379 0.220 1.982 1.974 1.978 1.982 1.973 0.004
0.006 0.007 0.003 0.006 0.241 0.240 0.212
19 11.209 0.407 0.204 1.981 1.975 1.977 1.982 1.974 0.004
0.007 0.007 0.005 0.006 0.226 0.233 0.221
21 11.211 0.371 0.225 1.984 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.003 0.005 0.244 0.242 0.215
23 11.215 0.373 0.282 1.985 1.977 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.233
25 11.192 0.369 0.227 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.226 0.220
26 11.212 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.231
27 11.209 0.390 0.217 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.225
28 11.208 0.394 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.233 0.229 0.227
29 11.210 0.393 0.215 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.227
30 11.207 0.373 0.227 1.981 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.234
37 11.202 0.387 0.212 1.983 1.975 1.976 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.225
39 11.227 0.431 0.192 1.984 1.975 1.975 1.981 1.976 0.004
0.007 0.007 0.006 0.006 0.225 0.233 0.227
41 11.207 0.404 0.203 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.193 0.364 0.229 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.228
45 11.191 0.375 0.218 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.195 0.366 0.229 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.235 0.227
49 11.166 0.328 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.178 0.347 0.233 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.175 0.338 0.238 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.174 0.338 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.226
53 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
54 11.177 0.338 0.239 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
61 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
63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.230
65 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
67 11.157 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 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 11.148 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.778 1.882 -0.046 1.662 1.884 1.669 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.784 1.885 -0.047 1.703 1.861 1.651 -0.084 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.740 1.826 -0.027 1.758 1.743 1.690 -0.102 -0.093 -0.081
0.008 0.005 0.003 0.006 0.004
10 6.781 1.878 -0.044 1.702 1.840 1.676 -0.083 -0.129 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.707 1.835 -0.026 1.743 1.721 1.668 -0.099 -0.090 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.778 1.883 -0.045 1.705 1.851 1.648 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.873 -0.049 1.731 1.717 1.796 -0.094 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.814 1.871 -0.050 1.732 1.756 1.781 -0.098 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.795 1.874 -0.049 1.716 1.739 1.779 -0.090 -0.099 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.796 1.873 -0.048 1.740 1.729 1.771 -0.098 -0.100 -0.105
0.008 0.006 0.005 0.008 0.006
22 6.809 1.874 -0.051 1.718 1.728 1.809 -0.092 -0.098 -0.115
0.009 0.006 0.006 0.008 0.006
24 6.754 1.884 -0.055 1.756 1.706 1.730 -0.103 -0.097 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.812 1.866 -0.046 1.768 1.748 1.758 -0.104 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.793 1.864 -0.043 1.770 1.710 1.768 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.797 1.864 -0.043 1.761 1.737 1.752 -0.101 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.863 -0.043 1.768 1.722 1.765 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.811 1.863 -0.045 1.767 1.743 1.761 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.813 1.867 -0.047 1.779 1.709 1.779 -0.111 -0.089 -0.110
0.008 0.007 0.007 0.008 0.006
38 6.821 1.860 -0.044 1.754 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.757 1.745 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.761 1.752 1.764 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.818 1.859 -0.044 1.753 1.748 1.780 -0.101 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.817 1.860 -0.044 1.755 1.760 1.765 -0.101 -0.107 -0.105
0.008 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 6.825 1.858 -0.045 1.766 1.744 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.770 1.761 1.778 -0.106 -0.107 -0.109
0.009 0.007 0.007 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 6.836 1.858 -0.045 1.770 1.760 1.780 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.841 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.859 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.652 1.234 0.014 0.226 0.390 0.298 0.057 0.023 0.070
0.073 0.061 0.068 0.060 0.078
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 988 MB
siesta: ==============================
Begin CG move = 123
==============================
outcoor: Atomic coordinates (fractional):
1.00757254 0.65837984 0.37607403 1 1 Zn
0.50627257 0.66164915 0.37712892 1 2 Zn
1.00679767 0.32361178 0.39119580 1 3 Zn
0.49902720 0.32554915 0.37983441 1 4 Zn
1.00737593 0.99771238 0.37674991 1 5 Zn
0.52172860 0.99703083 0.37629809 1 6 Zn
0.68860014 0.66320731 0.38766636 2 7 O
0.18818525 0.66065590 0.38729561 2 8 O
0.68507239 0.30744041 0.38570065 2 9 O
0.19114848 0.32949568 0.38679684 2 10 O
0.70680322 1.02713901 0.38962987 2 11 O
0.18744050 0.99878554 0.38730794 2 12 O
0.23573545 0.16303530 0.35330893 1 13 Zn
0.43502011 0.15856726 0.35090719 2 14 O
0.74611211 0.82965370 0.35627687 1 15 Zn
0.93714024 0.82909259 0.35005652 2 16 O
0.23998072 0.82953369 0.35621935 1 17 Zn
0.43738990 0.83332164 0.35269687 2 18 O
0.74441406 0.49496157 0.35608586 1 19 Zn
0.93458508 0.48398911 0.35447982 2 20 O
0.23455325 0.49583581 0.35269058 1 21 Zn
0.43432713 0.49319540 0.35292127 2 22 O
0.73460651 0.16051999 0.33480968 1 23 Zn
0.92349454 0.16634040 0.35137024 2 24 O
0.47475242 0.16201993 0.28309442 1 25 Zn
0.99595224 0.82723042 0.28350316 1 26 Zn
0.49380598 0.82901246 0.28632805 1 27 Zn
0.99246022 0.49483396 0.28849543 1 28 Zn
0.49370657 0.49392785 0.28822743 1 29 Zn
0.99554122 0.16301938 0.28577244 1 30 Zn
0.18650952 0.16127870 0.28691534 2 31 O
0.68724931 0.83137564 0.29134023 2 32 O
0.18973682 0.82711451 0.28913746 2 33 O
0.68671842 0.49408481 0.29007082 2 34 O
0.18422349 0.49673132 0.28664904 2 35 O
0.67257252 0.16238077 0.27581959 2 36 O
0.23542979 0.99276191 0.25223161 1 37 Zn
0.43185463 0.99067071 0.25201360 2 38 O
0.73530594 0.66267243 0.25344110 1 39 Zn
0.93054892 0.65999565 0.25301652 2 40 O
0.24450411 0.66194105 0.25214133 1 41 Zn
0.43959914 0.66122879 0.25333691 2 42 O
0.74533853 0.33788734 0.25064359 1 43 Zn
0.93752707 0.32970452 0.25347818 2 44 O
0.23537662 0.32977214 0.25185422 1 45 Zn
0.43090091 0.33323303 0.25210635 2 46 O
0.74415910 0.98491409 0.25034399 1 47 Zn
0.93535060 0.99720383 0.25323876 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
0.79420316 0.18486863 0.41657043 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 0.6226 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4285 -92231.4025 -92231.4106 0.0329 -3.5081
Dipole moment in unit cell = 0.0000 0.0000 1.3917 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000671 Ry/Bohr/e
siesta: 2 -92231.4570 -92231.4084 -92231.4165 0.0335 -3.5324
Dipole moment in unit cell = 0.0000 0.0000 0.9130 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e
siesta: 3 -92231.4239 -92231.4096 -92231.4176 0.0190 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.7601 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e
siesta: 4 -92231.4221 -92231.4115 -92231.4195 0.0155 -3.5078
Dipole moment in unit cell = 0.0000 0.0000 0.6133 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000296 Ry/Bohr/e
siesta: 5 -92231.4242 -92231.4147 -92231.4228 0.0069 -3.5023
Dipole moment in unit cell = 0.0000 0.0000 0.6910 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000333 Ry/Bohr/e
siesta: 6 -92231.4220 -92231.4168 -92231.4249 0.0044 -3.5092
Dipole moment in unit cell = 0.0000 0.0000 0.6798 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 7 -92231.4217 -92231.4176 -92231.4257 0.0017 -3.5115
Dipole moment in unit cell = 0.0000 0.0000 0.6829 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: 8 -92231.4212 -92231.4191 -92231.4272 0.0012 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.6711 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 9 -92231.4212 -92231.4192 -92231.4273 0.0011 -3.5083
Dipole moment in unit cell = 0.0000 0.0000 0.6782 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: 10 -92231.4213 -92231.4201 -92231.4282 0.0006 -3.5088
Dipole moment in unit cell = 0.0000 0.0000 0.6789 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: 11 -92231.4213 -92231.4202 -92231.4283 0.0006 -3.5088
Dipole moment in unit cell = 0.0000 0.0000 0.6794 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: 12 -92231.4212 -92231.4207 -92231.4288 0.0002 -3.5083
Dipole moment in unit cell = 0.0000 0.0000 0.6779 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4208
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.486031 -5.035280 -0.137330
----------------------------------------
Max 1.377894
Res 0.359942 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.535767 constrained
Stress-tensor-Voigt (kbar): -21.32 -28.87 -14.94 0.08 -0.32 1.29
(Free)E + p*V (eV/cell) -92190.2386
Target enthalpy (eV/cell) -92231.4290
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 0.474 0.209 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.178 0.229
2 11.215 0.473 0.207 1.979 1.981 1.972 1.983 1.972 0.007
0.004 0.001 0.002 0.008 0.231 0.172 0.223
3 11.360 0.570 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.008 0.007 0.210 0.232 0.256
4 11.188 0.475 0.199 1.977 1.978 1.975 1.982 1.974 0.008
0.005 0.002 0.003 0.009 0.233 0.155 0.215
5 11.254 0.466 0.224 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.236 0.191 0.237
6 11.232 0.509 0.201 1.974 1.981 1.975 1.977 1.975 0.007
0.004 0.003 0.004 0.009 0.241 0.160 0.214
13 11.212 0.372 0.225 1.983 1.972 1.977 1.982 1.972 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.219
15 11.230 0.411 0.211 1.980 1.977 1.976 1.982 1.973 0.004
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.206 0.379 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.241 0.240 0.212
19 11.206 0.401 0.208 1.981 1.976 1.977 1.982 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.222
21 11.211 0.373 0.224 1.984 1.972 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.244 0.242 0.214
23 11.215 0.374 0.282 1.985 1.977 1.960 1.973 1.978 0.002
0.008 0.006 0.006 0.005 0.216 0.210 0.233
25 11.197 0.375 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.238 0.226 0.219
26 11.214 0.393 0.213 1.980 1.976 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.231
27 11.211 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.238 0.226 0.225
28 11.204 0.390 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.232 0.228 0.227
29 11.211 0.394 0.214 1.982 1.974 1.977 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.226 0.228
30 11.206 0.369 0.230 1.981 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.237 0.223 0.234
37 11.204 0.388 0.212 1.983 1.974 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.225
39 11.226 0.430 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.007 0.007 0.006 0.006 0.225 0.233 0.227
41 11.210 0.408 0.201 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.225
43 11.192 0.363 0.229 1.980 1.977 1.975 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.227
45 11.192 0.376 0.217 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.006 0.005 0.006 0.229 0.230 0.224
47 11.197 0.367 0.229 1.981 1.976 1.975 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.235 0.228
49 11.166 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.347 0.233 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.224
51 11.175 0.339 0.237 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
52 11.174 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.226
53 11.166 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.227 0.223
54 11.178 0.339 0.238 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
61 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
63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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
67 11.157 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 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 11.147 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.243 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 0.168 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 11.210 0.481 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.880 -0.045 1.660 1.889 1.669 -0.080 -0.142 -0.080
0.007 0.005 0.005 0.006 0.005
8 6.781 1.886 -0.047 1.704 1.858 1.649 -0.084 -0.138 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.748 1.827 -0.028 1.765 1.748 1.688 -0.104 -0.095 -0.080
0.008 0.005 0.004 0.006 0.005
10 6.781 1.875 -0.043 1.701 1.839 1.680 -0.083 -0.129 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.708 1.834 -0.026 1.744 1.722 1.670 -0.099 -0.090 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.777 1.884 -0.046 1.704 1.851 1.647 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.798 1.873 -0.048 1.731 1.718 1.793 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.811 1.871 -0.050 1.731 1.753 1.781 -0.097 -0.105 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.796 1.874 -0.049 1.715 1.740 1.779 -0.090 -0.099 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.800 1.873 -0.049 1.745 1.729 1.772 -0.099 -0.101 -0.104
0.008 0.006 0.005 0.008 0.007
22 6.811 1.874 -0.051 1.720 1.729 1.807 -0.092 -0.098 -0.115
0.009 0.007 0.005 0.008 0.007
24 6.753 1.884 -0.055 1.756 1.705 1.730 -0.103 -0.097 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.814 1.867 -0.047 1.767 1.750 1.758 -0.104 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.793 1.864 -0.043 1.771 1.708 1.768 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.796 1.865 -0.043 1.760 1.734 1.754 -0.101 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.863 -0.043 1.767 1.724 1.763 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.812 1.863 -0.045 1.768 1.744 1.761 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.808 1.868 -0.047 1.776 1.704 1.778 -0.110 -0.087 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.818 1.860 -0.044 1.750 1.748 1.783 -0.100 -0.103 -0.110
0.008 0.006 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.808 1.862 -0.043 1.757 1.741 1.767 -0.100 -0.103 -0.107
0.007 0.006 0.006 0.008 0.006
44 6.817 1.861 -0.044 1.761 1.753 1.765 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
46 6.815 1.860 -0.043 1.752 1.744 1.780 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.005
48 6.817 1.860 -0.044 1.755 1.761 1.764 -0.101 -0.107 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.771 1.753 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.766 1.744 1.783 -0.105 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.770 1.762 1.778 -0.106 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.837 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 6.837 1.858 -0.046 1.770 1.760 1.780 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 1.642 -0.083 -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 1.643 -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 1.874 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 2.648 1.227 0.015 0.225 0.391 0.295 0.058 0.024 0.073
0.073 0.062 0.068 0.060 0.078
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 988 MB
siesta: ==============================
Begin CG move = 124
==============================
outcoor: Atomic coordinates (fractional):
1.00738538 0.65909256 0.37536069 1 1 Zn
0.50613131 0.66171331 0.37710179 1 2 Zn
1.00892037 0.32391805 0.39094043 1 3 Zn
0.49472015 0.32578840 0.37988034 1 4 Zn
1.00639664 0.99747305 0.37682191 1 5 Zn
0.52266789 0.99674080 0.37652130 1 6 Zn
0.68766010 0.66345233 0.38818154 2 7 O
0.18765084 0.66066667 0.38682268 2 8 O
0.68398877 0.30739166 0.38604705 2 9 O
0.19364747 0.32837836 0.38694371 2 10 O
0.70775970 1.02667171 0.38986669 2 11 O
0.18642196 0.99791374 0.38716460 2 12 O
0.23625873 0.16200285 0.35316870 1 13 Zn
0.43588972 0.15732614 0.35072549 2 14 O
0.74572479 0.82872705 0.35621628 1 15 Zn
0.93638048 0.82948190 0.34996839 2 16 O
0.23945347 0.82939381 0.35598210 1 17 Zn
0.43755236 0.83411776 0.35287553 2 18 O
0.74205385 0.49494806 0.35621741 1 19 Zn
0.93427005 0.48399270 0.35488057 2 20 O
0.23509337 0.49526134 0.35275696 1 21 Zn
0.43466884 0.49356591 0.35216145 2 22 O
0.73463182 0.16105144 0.33525134 1 23 Zn
0.92396547 0.16671389 0.35151275 2 24 O
0.47726830 0.16199909 0.28314243 1 25 Zn
0.99571377 0.82728994 0.28340871 1 26 Zn
0.49360036 0.82883457 0.28639499 1 27 Zn
0.99237490 0.49459110 0.28882960 1 28 Zn
0.49379714 0.49397544 0.28683304 1 29 Zn
0.99523250 0.16290899 0.28596858 1 30 Zn
0.18672003 0.16115092 0.28697528 2 31 O
0.68699355 0.83109771 0.29109078 2 32 O
0.18915008 0.82742029 0.28871539 2 33 O
0.68676657 0.49414695 0.29016596 2 34 O
0.18466344 0.49652543 0.28685607 2 35 O
0.67348377 0.16212817 0.27616453 2 36 O
0.23787887 0.99309676 0.25212670 1 37 Zn
0.43283760 0.99076815 0.25201958 2 38 O
0.73582523 0.66238605 0.25337904 1 39 Zn
0.93100424 0.65932700 0.25315998 2 40 O
0.24403479 0.66188163 0.25211352 1 41 Zn
0.43879475 0.66185989 0.25314788 2 42 O
0.74516474 0.33801631 0.25068639 1 43 Zn
0.93728078 0.32970012 0.25352837 2 44 O
0.23527546 0.32960718 0.25189628 1 45 Zn
0.43031246 0.33229982 0.25197532 2 46 O
0.74409566 0.98491128 0.25049359 1 47 Zn
0.93542889 0.99695662 0.25311601 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
0.79443802 0.18534530 0.41677745 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 0.7943 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000383 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4658 -92231.4678 -92231.4760 0.0342 -3.5169
Dipole moment in unit cell = -0.0000 -0.0000 -1.1515 D
Electric field for dipole correction = 0.000000 0.000000 0.000555 Ry/Bohr/e
siesta: 2 -92231.6119 -92231.4376 -92231.4457 0.0520 -3.5486
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: 3 -92231.4625 -92231.4665 -92231.4751 0.0273 -3.5074
Dipole moment in unit cell = 0.0000 0.0000 0.4311 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e
siesta: 4 -92231.4623 -92231.4661 -92231.4742 0.0258 -3.5076
Dipole moment in unit cell = 0.0000 0.0000 0.6715 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: 5 -92231.4626 -92231.4562 -92231.4644 0.0083 -3.5177
Dipole moment in unit cell = 0.0000 0.0000 0.5965 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e
siesta: 6 -92231.4608 -92231.4567 -92231.4648 0.0067 -3.5126
Dipole moment in unit cell = 0.0000 0.0000 0.6429 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e
siesta: 7 -92231.4595 -92231.4559 -92231.4641 0.0017 -3.5092
Dipole moment in unit cell = 0.0000 0.0000 0.7124 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e
siesta: 8 -92231.4593 -92231.4564 -92231.4645 0.0024 -3.5126
Dipole moment in unit cell = 0.0000 0.0000 0.6445 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 9 -92231.4590 -92231.4569 -92231.4650 0.0011 -3.5118
Dipole moment in unit cell = 0.0000 0.0000 0.6497 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e
siesta: 10 -92231.4590 -92231.4574 -92231.4655 0.0008 -3.5119
Dipole moment in unit cell = 0.0000 0.0000 0.6386 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 11 -92231.4590 -92231.4578 -92231.4659 0.0005 -3.5114
Dipole moment in unit cell = 0.0000 0.0000 0.6383 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 12 -92231.4590 -92231.4584 -92231.4665 0.0002 -3.5118
Dipole moment in unit cell = 0.0000 0.0000 0.6383 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4584
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.464135 -4.811197 -0.362596
----------------------------------------
Max 1.376583
Res 0.353566 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.397693 constrained
Stress-tensor-Voigt (kbar): -21.02 -29.06 -15.04 0.05 -0.32 1.22
(Free)E + p*V (eV/cell) -92190.2803
Target enthalpy (eV/cell) -92231.4665
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 0.211 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.235 0.179 0.230
2 11.215 0.473 0.207 1.979 1.981 1.972 1.982 1.971 0.007
0.004 0.001 0.002 0.008 0.232 0.173 0.223
3 11.356 0.570 0.188 1.976 1.977 1.977 1.976 1.965 0.008
0.006 0.005 0.008 0.007 0.210 0.229 0.254
4 11.194 0.483 0.195 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.155 0.215
5 11.251 0.463 0.225 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.236 0.191 0.237
6 11.231 0.506 0.202 1.973 1.981 1.975 1.977 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.160 0.214
13 11.212 0.372 0.225 1.983 1.973 1.977 1.982 1.972 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.219
15 11.231 0.411 0.212 1.980 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.207 0.379 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.240 0.212
19 11.209 0.406 0.205 1.981 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.221
21 11.211 0.371 0.225 1.984 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.003 0.005 0.244 0.242 0.215
23 11.215 0.373 0.282 1.985 1.977 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.233
25 11.193 0.370 0.226 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.226 0.220
26 11.212 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.231
27 11.209 0.390 0.217 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.226 0.225
28 11.208 0.393 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.232 0.228 0.227
29 11.210 0.393 0.214 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.226 0.227
30 11.207 0.373 0.228 1.981 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.237 0.223 0.234
37 11.203 0.388 0.212 1.983 1.975 1.976 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.231 0.225
39 11.227 0.431 0.192 1.984 1.975 1.975 1.981 1.976 0.004
0.007 0.007 0.006 0.006 0.225 0.233 0.227
41 11.208 0.405 0.202 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.193 0.364 0.229 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.228
45 11.191 0.375 0.218 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.195 0.366 0.229 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.235 0.227
49 11.166 0.328 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.178 0.347 0.233 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.175 0.338 0.238 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.174 0.338 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.226
53 11.167 0.331 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
54 11.177 0.338 0.239 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
61 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
63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.230
65 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
67 11.157 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 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 11.148 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.778 1.882 -0.046 1.662 1.884 1.669 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.783 1.885 -0.047 1.703 1.861 1.651 -0.084 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.741 1.827 -0.027 1.759 1.743 1.690 -0.102 -0.093 -0.081
0.008 0.005 0.004 0.006 0.004
10 6.781 1.878 -0.044 1.702 1.839 1.677 -0.083 -0.129 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.707 1.835 -0.026 1.743 1.721 1.668 -0.099 -0.090 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.778 1.883 -0.046 1.705 1.851 1.648 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.873 -0.049 1.731 1.717 1.796 -0.094 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.814 1.871 -0.050 1.731 1.756 1.781 -0.098 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.795 1.874 -0.049 1.716 1.739 1.779 -0.090 -0.099 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.797 1.873 -0.048 1.741 1.729 1.771 -0.098 -0.100 -0.105
0.008 0.006 0.005 0.008 0.006
22 6.809 1.874 -0.051 1.719 1.728 1.809 -0.092 -0.098 -0.115
0.009 0.006 0.006 0.008 0.006
24 6.754 1.884 -0.055 1.756 1.706 1.730 -0.103 -0.097 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.813 1.866 -0.047 1.768 1.748 1.758 -0.104 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.793 1.864 -0.043 1.770 1.709 1.768 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.797 1.864 -0.043 1.761 1.736 1.753 -0.101 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.863 -0.043 1.768 1.723 1.765 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.811 1.863 -0.045 1.768 1.743 1.761 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
36 6.812 1.867 -0.047 1.778 1.708 1.779 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.821 1.860 -0.044 1.753 1.750 1.782 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.811 1.862 -0.044 1.757 1.745 1.769 -0.100 -0.103 -0.107
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.761 1.752 1.764 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.817 1.859 -0.043 1.753 1.748 1.780 -0.101 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.817 1.860 -0.044 1.755 1.760 1.765 -0.101 -0.107 -0.105
0.008 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 6.825 1.858 -0.045 1.766 1.744 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.770 1.761 1.778 -0.106 -0.107 -0.109
0.009 0.007 0.007 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 6.836 1.858 -0.045 1.770 1.760 1.780 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.841 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.859 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.652 1.233 0.014 0.226 0.390 0.298 0.057 0.023 0.071
0.073 0.061 0.068 0.060 0.078
mulliken: Qtot = 867.000
cgvc: Finished line minimization 48. Mean atomic displacement = 0.0179
* Maximum dynamic memory allocated = 988 MB
siesta: ==============================
Begin CG move = 125
==============================
outcoor: Atomic coordinates (fractional):
1.00720744 0.65925175 0.37619300 1 1 Zn
0.50590837 0.66209677 0.37707007 1 2 Zn
1.00626146 0.32352302 0.39100588 1 3 Zn
0.49780380 0.32559624 0.37975448 1 4 Zn
1.00692857 0.99751025 0.37691708 1 5 Zn
0.52180556 0.99683864 0.37652209 1 6 Zn
0.68850838 0.66315504 0.38778303 2 7 O
0.18823352 0.66072522 0.38718334 2 8 O
0.68601216 0.30784863 0.38584482 2 9 O
0.19161195 0.32928687 0.38681108 2 10 O
0.70730178 1.02657697 0.38977053 2 11 O
0.18684192 0.99830588 0.38723189 2 12 O
0.23606026 0.16221863 0.35326051 1 13 Zn
0.43552349 0.15849293 0.35087406 2 14 O
0.74585916 0.82892380 0.35624380 1 15 Zn
0.93632834 0.82886106 0.35013158 2 16 O
0.23982628 0.82958533 0.35609102 1 17 Zn
0.43792749 0.83356090 0.35284806 2 18 O
0.74461791 0.49495622 0.35608260 1 19 Zn
0.93498608 0.48417846 0.35471165 2 20 O
0.23516510 0.49531315 0.35282392 1 21 Zn
0.43404958 0.49317001 0.35286624 2 22 O
0.73477997 0.16107542 0.33492807 1 23 Zn
0.92352135 0.16635892 0.35141409 2 24 O
0.47475409 0.16188991 0.28307353 1 25 Zn
0.99574137 0.82709228 0.28360034 1 26 Zn
0.49357869 0.82889319 0.28634810 1 27 Zn
0.99246020 0.49489698 0.28851594 1 28 Zn
0.49355306 0.49393245 0.28731027 1 29 Zn
0.99506155 0.16304427 0.28603563 1 30 Zn
0.18693532 0.16131270 0.28703109 2 31 O
0.68710538 0.83149673 0.29113207 2 32 O
0.18921275 0.82710180 0.28891984 2 33 O
0.68709264 0.49395518 0.29018817 2 34 O
0.18462243 0.49687524 0.28685268 2 35 O
0.67227142 0.16206495 0.27599944 2 36 O
0.23539674 0.99276650 0.25213079 1 37 Zn
0.43158850 0.99056992 0.25199300 2 38 O
0.73547487 0.66233136 0.25347607 1 39 Zn
0.93072288 0.65976378 0.25305589 2 40 O
0.24458832 0.66217751 0.25209264 1 41 Zn
0.43936188 0.66103765 0.25339672 2 42 O
0.74475512 0.33815493 0.25072346 1 43 Zn
0.93719292 0.32979607 0.25339473 2 44 O
0.23553547 0.32964341 0.25183897 1 45 Zn
0.43050982 0.33359674 0.25216435 2 46 O
0.74373232 0.98513204 0.25046655 1 47 Zn
0.93561008 0.99688206 0.25309035 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
0.79411018 0.18487053 0.41649334 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 0.4252 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 -92231.4842 -92231.4492 -92231.4573 0.0328 -3.5094
Dipole moment in unit cell = 0.0000 0.0000 3.1196 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001504 Ry/Bohr/e
siesta: 2 -92231.6906 -92231.4340 -92231.4422 0.0667 -3.6697
Dipole moment in unit cell = 0.0000 0.0000 0.8505 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 3 -92231.4799 -92231.4532 -92231.4623 0.0272 -3.5178
Dipole moment in unit cell = 0.0000 0.0000 0.8531 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e
siesta: 4 -92231.4799 -92231.4532 -92231.4613 0.0272 -3.5179
Dipole moment in unit cell = 0.0000 0.0000 0.7381 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000356 Ry/Bohr/e
siesta: 5 -92231.4791 -92231.4667 -92231.4748 0.0094 -3.5033
Dipole moment in unit cell = 0.0000 0.0000 0.5851 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e
siesta: 6 -92231.4794 -92231.4682 -92231.4764 0.0080 -3.4989
Dipole moment in unit cell = 0.0000 0.0000 0.7015 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e
siesta: 7 -92231.4776 -92231.4723 -92231.4804 0.0046 -3.5111
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: 8 -92231.4775 -92231.4736 -92231.4818 0.0018 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.6412 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e
siesta: 9 -92231.4772 -92231.4755 -92231.4836 0.0008 -3.5103
Dipole moment in unit cell = 0.0000 0.0000 0.6460 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 10 -92231.4772 -92231.4755 -92231.4836 0.0007 -3.5104
Dipole moment in unit cell = 0.0000 0.0000 0.6525 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e
siesta: 11 -92231.4772 -92231.4762 -92231.4844 0.0004 -3.5103
Dipole moment in unit cell = 0.0000 0.0000 0.6523 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4762
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.548419 -4.925479 -0.389568
----------------------------------------
Max 1.376030
Res 0.353557 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.393230 constrained
Stress-tensor-Voigt (kbar): -20.91 -29.09 -15.01 0.07 -0.23 1.19
(Free)E + p*V (eV/cell) -92190.3703
Target enthalpy (eV/cell) -92231.4844
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 0.473 0.209 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.178 0.229
2 11.214 0.472 0.207 1.979 1.980 1.972 1.983 1.972 0.007
0.004 0.001 0.002 0.008 0.231 0.172 0.223
3 11.359 0.570 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.008 0.007 0.210 0.231 0.255
4 11.190 0.478 0.197 1.977 1.978 1.975 1.982 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.154 0.215
5 11.253 0.465 0.224 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.236 0.191 0.237
6 11.231 0.509 0.201 1.974 1.981 1.975 1.977 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.160 0.214
13 11.213 0.373 0.224 1.983 1.973 1.977 1.982 1.972 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.219
15 11.229 0.409 0.212 1.980 1.976 1.976 1.982 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.238 0.230
17 11.208 0.380 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.240 0.212
19 11.205 0.400 0.208 1.981 1.976 1.977 1.982 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.222
21 11.209 0.372 0.224 1.984 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.244 0.242 0.214
23 11.216 0.374 0.282 1.985 1.977 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.216 0.210 0.233
25 11.195 0.375 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.238 0.226 0.219
26 11.213 0.392 0.214 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.231
27 11.210 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.238 0.225 0.226
28 11.206 0.393 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.232 0.228 0.227
29 11.210 0.392 0.215 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.226 0.227
30 11.209 0.375 0.227 1.981 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.237 0.223 0.234
37 11.203 0.387 0.213 1.983 1.974 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.225
39 11.227 0.431 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.007 0.007 0.005 0.006 0.225 0.233 0.227
41 11.209 0.406 0.202 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.193 0.364 0.229 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.228
45 11.192 0.376 0.217 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.231 0.224
47 11.196 0.367 0.228 1.981 1.976 1.975 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.235 0.227
49 11.166 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.347 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 0.224
51 11.176 0.340 0.237 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.174 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.167 0.332 0.240 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
54 11.177 0.337 0.239 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
61 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 0.228 0.227 0.229
63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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
67 11.157 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 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 11.147 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.190 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 11.211 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
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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.880 -0.045 1.661 1.888 1.669 -0.080 -0.142 -0.081
0.007 0.005 0.005 0.006 0.005
8 6.781 1.885 -0.047 1.704 1.859 1.649 -0.084 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.746 1.827 -0.028 1.763 1.746 1.691 -0.104 -0.094 -0.081
0.008 0.005 0.004 0.006 0.005
10 6.780 1.876 -0.043 1.700 1.840 1.679 -0.082 -0.130 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.707 1.834 -0.026 1.743 1.722 1.668 -0.099 -0.090 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.778 1.883 -0.046 1.706 1.851 1.647 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.873 -0.048 1.731 1.717 1.795 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.813 1.871 -0.050 1.732 1.754 1.781 -0.098 -0.105 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.798 1.874 -0.049 1.715 1.740 1.781 -0.090 -0.099 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.800 1.873 -0.048 1.745 1.730 1.773 -0.099 -0.101 -0.104
0.008 0.006 0.005 0.008 0.006
22 6.808 1.874 -0.050 1.718 1.731 1.805 -0.091 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.755 1.884 -0.055 1.757 1.706 1.731 -0.104 -0.098 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.813 1.867 -0.047 1.767 1.748 1.758 -0.104 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
32 6.793 1.864 -0.043 1.770 1.710 1.768 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.797 1.865 -0.043 1.761 1.735 1.753 -0.101 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.863 -0.043 1.767 1.724 1.765 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.810 1.863 -0.045 1.767 1.744 1.760 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.809 1.868 -0.047 1.776 1.706 1.777 -0.110 -0.088 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.818 1.860 -0.044 1.750 1.749 1.783 -0.100 -0.103 -0.110
0.008 0.006 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.811 1.862 -0.044 1.757 1.744 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.861 -0.044 1.760 1.752 1.764 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.818 1.860 -0.044 1.752 1.747 1.780 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.815 1.860 -0.044 1.755 1.759 1.764 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.771 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.825 1.858 -0.045 1.766 1.744 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.770 1.761 1.778 -0.106 -0.107 -0.109
0.009 0.007 0.007 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 6.837 1.858 -0.046 1.770 1.760 1.780 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.646 1.221 0.015 0.226 0.391 0.295 0.058 0.024 0.073
0.073 0.062 0.068 0.060 0.079
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 990 MB
siesta: ==============================
Begin CG move = 126
==============================
outcoor: Atomic coordinates (fractional):
1.00724985 0.65921381 0.37599462 1 1 Zn
0.50596151 0.66200537 0.37707763 1 2 Zn
1.00689521 0.32361717 0.39099028 1 3 Zn
0.49706881 0.32564204 0.37978448 1 4 Zn
1.00680179 0.99750139 0.37689439 1 5 Zn
0.52201110 0.99681532 0.37652190 1 6 Zn
0.68830619 0.66322590 0.38787801 2 7 O
0.18809464 0.66071126 0.38709737 2 8 O
0.68552988 0.30773971 0.38589303 2 9 O
0.19209712 0.32907032 0.38684269 2 10 O
0.70741093 1.02659955 0.38979345 2 11 O
0.18674182 0.99821241 0.38721585 2 12 O
0.23610757 0.16216720 0.35323863 1 13 Zn
0.43561078 0.15821483 0.35083865 2 14 O
0.74582713 0.82887690 0.35623724 1 15 Zn
0.93634077 0.82900904 0.35009268 2 16 O
0.23973742 0.82953968 0.35606506 1 17 Zn
0.43783808 0.83369362 0.35285460 2 18 O
0.74400677 0.49495427 0.35611473 1 19 Zn
0.93481541 0.48413419 0.35475191 2 20 O
0.23514800 0.49530080 0.35280796 1 21 Zn
0.43419718 0.49326437 0.35269826 2 22 O
0.73474466 0.16106970 0.33500512 1 23 Zn
0.92362720 0.16644353 0.35143761 2 24 O
0.47535336 0.16191593 0.28308995 1 25 Zn
0.99573479 0.82713939 0.28355466 1 26 Zn
0.49358385 0.82887922 0.28635928 1 27 Zn
0.99243987 0.49482408 0.28859070 1 28 Zn
0.49361124 0.49394269 0.28719652 1 29 Zn
0.99510229 0.16301202 0.28601965 1 30 Zn
0.18688400 0.16127414 0.28701779 2 31 O
0.68707873 0.83140163 0.29112223 2 32 O
0.18919781 0.82717772 0.28887111 2 33 O
0.68701492 0.49400089 0.29018287 2 34 O
0.18463220 0.49679186 0.28685349 2 35 O
0.67256038 0.16208002 0.27603879 2 36 O
0.23598835 0.99284522 0.25212982 1 37 Zn
0.43188623 0.99061717 0.25199933 2 38 O
0.73555838 0.66234440 0.25345294 1 39 Zn
0.93078994 0.65965967 0.25308070 2 40 O
0.24445639 0.66210699 0.25209762 1 41 Zn
0.43922670 0.66123363 0.25333741 2 42 O
0.74485276 0.33812189 0.25071463 1 43 Zn
0.93721386 0.32977320 0.25342658 2 44 O
0.23547350 0.32963477 0.25185263 1 45 Zn
0.43046278 0.33328762 0.25211929 2 46 O
0.74381892 0.98507942 0.25047299 1 47 Zn
0.93556689 0.99689983 0.25309646 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
0.79418832 0.18498369 0.41656106 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 0.7108 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4788 -92231.4832 -92231.4913 0.0348 -3.5115
Dipole moment in unit cell = -0.0000 -0.0000 -0.0224 D
Electric field for dipole correction = 0.000000 0.000000 0.000011 Ry/Bohr/e
siesta: 2 -92231.4986 -92231.4766 -92231.4848 0.0180 -3.5056
Dipole moment in unit cell = 0.0000 0.0000 0.5705 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000275 Ry/Bohr/e
siesta: 3 -92231.4789 -92231.4824 -92231.4908 0.0274 -3.5083
Dipole moment in unit cell = 0.0000 0.0000 0.5431 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000262 Ry/Bohr/e
siesta: 4 -92231.4790 -92231.4811 -92231.4892 0.0195 -3.5086
Dipole moment in unit cell = 0.0000 0.0000 0.6533 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e
siesta: 5 -92231.4787 -92231.4782 -92231.4863 0.0034 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 0.6460 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 6 -92231.4785 -92231.4782 -92231.4863 0.0012 -3.5102
Dipole moment in unit cell = 0.0000 0.0000 0.6500 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e
siesta: 7 -92231.4784 -92231.4780 -92231.4862 0.0006 -3.5097
Dipole moment in unit cell = 0.0000 0.0000 0.6512 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e
siesta: 8 -92231.4784 -92231.4782 -92231.4863 0.0002 -3.5104
Dipole moment in unit cell = 0.0000 0.0000 0.6502 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4782
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.404573 -4.919532 -0.357985
----------------------------------------
Max 1.376212
Res 0.353035 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.407164 constrained
Stress-tensor-Voigt (kbar): -20.98 -29.08 -15.01 0.07 -0.25 1.20
(Free)E + p*V (eV/cell) -92190.3256
Target enthalpy (eV/cell) -92231.4863
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 0.472 0.209 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.178 0.229
2 11.214 0.472 0.207 1.979 1.980 1.972 1.983 1.972 0.007
0.004 0.001 0.002 0.008 0.231 0.172 0.223
3 11.358 0.570 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.008 0.007 0.210 0.231 0.255
4 11.191 0.479 0.197 1.977 1.978 1.975 1.982 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.154 0.215
5 11.252 0.465 0.224 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.236 0.191 0.237
6 11.231 0.508 0.201 1.974 1.981 1.975 1.977 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.160 0.214
13 11.213 0.373 0.224 1.983 1.973 1.977 1.982 1.972 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.219
15 11.230 0.410 0.212 1.980 1.976 1.976 1.982 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.238 0.230
17 11.208 0.380 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.240 0.212
19 11.206 0.401 0.207 1.981 1.976 1.977 1.982 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.222
21 11.209 0.371 0.224 1.984 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.244 0.242 0.214
23 11.215 0.374 0.282 1.985 1.977 1.960 1.973 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.233
25 11.195 0.374 0.225 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.238 0.226 0.219
26 11.213 0.391 0.214 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.231
27 11.210 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.238 0.226 0.226
28 11.206 0.393 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.232 0.228 0.227
29 11.210 0.392 0.215 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.226 0.227
30 11.209 0.374 0.227 1.981 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.237 0.223 0.234
37 11.203 0.387 0.213 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.225
39 11.227 0.431 0.191 1.984 1.975 1.975 1.981 1.976 0.004
0.007 0.007 0.005 0.006 0.225 0.233 0.227
41 11.208 0.406 0.202 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.193 0.364 0.229 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.228
45 11.192 0.376 0.217 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.223
47 11.196 0.367 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.235 0.227
49 11.166 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.347 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 0.224
51 11.176 0.340 0.237 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.174 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.226
53 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
54 11.177 0.337 0.239 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
61 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
63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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
67 11.157 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 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 11.147 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.190 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.880 -0.046 1.661 1.887 1.669 -0.080 -0.142 -0.080
0.007 0.005 0.006 0.006 0.005
8 6.782 1.885 -0.047 1.704 1.860 1.650 -0.084 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.745 1.827 -0.028 1.762 1.746 1.691 -0.103 -0.094 -0.081
0.008 0.005 0.004 0.006 0.005
10 6.780 1.876 -0.043 1.701 1.840 1.678 -0.082 -0.129 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.707 1.834 -0.026 1.743 1.722 1.668 -0.099 -0.090 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.778 1.883 -0.046 1.705 1.851 1.647 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.873 -0.049 1.731 1.717 1.795 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.813 1.871 -0.050 1.732 1.754 1.781 -0.098 -0.105 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.797 1.874 -0.049 1.715 1.740 1.781 -0.090 -0.099 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.800 1.873 -0.048 1.744 1.729 1.773 -0.099 -0.101 -0.105
0.008 0.006 0.005 0.008 0.006
22 6.809 1.874 -0.050 1.718 1.730 1.806 -0.091 -0.098 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.755 1.884 -0.055 1.757 1.706 1.731 -0.104 -0.097 -0.100
0.007 0.006 0.007 0.007 0.007
31 6.812 1.866 -0.047 1.767 1.748 1.758 -0.104 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
32 6.793 1.864 -0.043 1.770 1.710 1.768 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.797 1.865 -0.043 1.761 1.736 1.753 -0.101 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.863 -0.043 1.767 1.724 1.765 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.810 1.863 -0.045 1.767 1.744 1.760 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.809 1.868 -0.047 1.777 1.706 1.777 -0.110 -0.088 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.750 1.749 1.783 -0.100 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.811 1.862 -0.044 1.757 1.744 1.769 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.861 -0.044 1.761 1.752 1.764 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.818 1.860 -0.044 1.752 1.747 1.780 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.816 1.860 -0.044 1.755 1.759 1.764 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.833 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 6.825 1.858 -0.044 1.766 1.744 1.783 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.770 1.761 1.778 -0.106 -0.107 -0.109
0.009 0.007 0.007 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 6.837 1.858 -0.046 1.770 1.760 1.780 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.648 1.224 0.015 0.226 0.391 0.296 0.058 0.024 0.072
0.073 0.062 0.068 0.060 0.079
mulliken: Qtot = 867.000
cgvc: Finished line minimization 49. Mean atomic displacement = 0.0136
* Maximum dynamic memory allocated = 991 MB
siesta: ==============================
Begin CG move = 127
==============================
outcoor: Atomic coordinates (fractional):
1.00718796 0.66015676 0.37677006 1 1 Zn
0.50620948 0.66194497 0.37709520 1 2 Zn
1.00529533 0.32316300 0.39081730 1 3 Zn
0.49565237 0.32595882 0.37968312 1 4 Zn
1.00620527 0.99706918 0.37704206 1 5 Zn
0.52156254 0.99681144 0.37675213 1 6 Zn
0.68816836 0.66288211 0.38781043 2 7 O
0.18822996 0.66107083 0.38710139 2 8 O
0.68773322 0.30841094 0.38592389 2 9 O
0.19084607 0.32863599 0.38675946 2 10 O
0.70756850 1.02609216 0.38987838 2 11 O
0.18632849 0.99768163 0.38719282 2 12 O
0.23633233 0.16206247 0.35332233 1 13 Zn
0.43622303 0.15846746 0.35090390 2 14 O
0.74542087 0.82813820 0.35616854 1 15 Zn
0.93569386 0.82874569 0.35034834 2 16 O
0.23987088 0.82937363 0.35598725 1 17 Zn
0.43846005 0.83413863 0.35297944 2 18 O
0.74477483 0.49535755 0.35603863 1 19 Zn
0.93624183 0.48478778 0.35490921 2 20 O
0.23541926 0.49477720 0.35300421 1 21 Zn
0.43393678 0.49297277 0.35293513 2 22 O
0.73475132 0.16147973 0.33505105 1 23 Zn
0.92345105 0.16592335 0.35141204 2 24 O
0.47519232 0.16185471 0.28306536 1 25 Zn
0.99538097 0.82695669 0.28370202 1 26 Zn
0.49336322 0.82886429 0.28632624 1 27 Zn
0.99260562 0.49502512 0.28835635 1 28 Zn
0.49371560 0.49402520 0.28641158 1 29 Zn
0.99463419 0.16318345 0.28628883 1 30 Zn
0.18737118 0.16145622 0.28716956 2 31 O
0.68685466 0.83173450 0.29087127 2 32 O
0.18855270 0.82698703 0.28874520 2 33 O
0.68743298 0.49381164 0.29038655 2 34 O
0.18522077 0.49711915 0.28704566 2 35 O
0.67126790 0.16175400 0.27620197 2 36 O
0.23547859 0.99271877 0.25202905 1 37 Zn
0.43058615 0.99025558 0.25193003 2 38 O
0.73568569 0.66197882 0.25357869 1 39 Zn
0.93076619 0.65960024 0.25307698 2 40 O
0.24435951 0.66227546 0.25205018 1 41 Zn
0.43929708 0.66098613 0.25350201 2 42 O
0.74425844 0.33821281 0.25081214 1 43 Zn
0.93666792 0.32979498 0.25329383 2 44 O
0.23549144 0.32973684 0.25188949 1 45 Zn
0.43007166 0.33419031 0.25218368 2 46 O
0.74349268 0.98541049 0.25060190 1 47 Zn
0.93592131 0.99646634 0.25296280 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
0.79409337 0.18432928 0.41637407 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 0.4456 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 -92231.5178 -92231.5057 -92231.5138 0.0321 -3.5091
Dipole moment in unit cell = 0.0000 0.0000 2.7217 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001312 Ry/Bohr/e
siesta: 2 -92231.6663 -92231.4794 -92231.4876 0.0512 -3.6389
Dipole moment in unit cell = 0.0000 0.0000 0.9011 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e
siesta: 3 -92231.5150 -92231.5060 -92231.5147 0.0250 -3.5199
Dipole moment in unit cell = 0.0000 0.0000 0.9416 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e
siesta: 4 -92231.5157 -92231.5058 -92231.5139 0.0247 -3.5214
Dipole moment in unit cell = 0.0000 0.0000 0.7309 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e
siesta: 5 -92231.5137 -92231.5070 -92231.5150 0.0056 -3.5058
Dipole moment in unit cell = 0.0000 0.0000 0.5909 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000285 Ry/Bohr/e
siesta: 6 -92231.5137 -92231.5075 -92231.5157 0.0049 -3.5020
Dipole moment in unit cell = 0.0000 0.0000 0.6601 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 7 -92231.5116 -92231.5082 -92231.5164 0.0019 -3.5128
Dipole moment in unit cell = 0.0000 0.0000 0.6465 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e
siesta: 8 -92231.5116 -92231.5083 -92231.5165 0.0017 -3.5142
Dipole moment in unit cell = 0.0000 0.0000 0.6295 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e
siesta: 9 -92231.5113 -92231.5095 -92231.5176 0.0009 -3.5108
Dipole moment in unit cell = 0.0000 0.0000 0.6337 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e
siesta: 10 -92231.5113 -92231.5096 -92231.5177 0.0009 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.6388 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 11 -92231.5113 -92231.5103 -92231.5184 0.0005 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.6371 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e
siesta: 12 -92231.5113 -92231.5104 -92231.5185 0.0005 -3.5108
Dipole moment in unit cell = 0.0000 0.0000 0.6374 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5107
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.798242 -4.938893 -0.452005
----------------------------------------
Max 1.375936
Res 0.350193 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.142694 constrained
Stress-tensor-Voigt (kbar): -20.78 -29.41 -14.98 0.06 -0.20 1.09
(Free)E + p*V (eV/cell) -92190.2921
Target enthalpy (eV/cell) -92231.5189
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 0.471 0.208 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.233 0.178 0.229
2 11.213 0.471 0.207 1.979 1.981 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.172 0.223
3 11.357 0.567 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.211 0.231 0.255
4 11.194 0.484 0.195 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.153 0.215
5 11.251 0.464 0.224 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.235 0.192 0.237
6 11.229 0.506 0.201 1.974 1.981 1.975 1.977 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.160 0.214
13 11.214 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 0.241 0.218
15 11.229 0.409 0.212 1.980 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.209 0.381 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.240 0.212
19 11.205 0.399 0.207 1.981 1.975 1.977 1.982 1.973 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.222
21 11.208 0.372 0.223 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.214
23 11.216 0.375 0.282 1.985 1.977 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.232
25 11.194 0.375 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.212 0.391 0.214 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.231
27 11.210 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.208 0.397 0.208 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.232 0.227 0.227
29 11.208 0.390 0.217 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.212 0.381 0.224 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.202 0.385 0.214 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
39 11.227 0.431 0.191 1.984 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.208 0.405 0.203 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.195 0.365 0.229 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.228
45 11.193 0.376 0.217 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.231 0.223
47 11.196 0.368 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 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 0.224
51 11.177 0.341 0.237 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.225
52 11.173 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.168 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 0.227 0.224
54 11.176 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
61 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
63 11.159 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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
67 11.158 0.309 0.253 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
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 11.147 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.190 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 11.211 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
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 0.481 0.191 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.880 -0.046 1.663 1.886 1.670 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.783 1.884 -0.046 1.705 1.861 1.650 -0.084 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.742 1.827 -0.027 1.759 1.742 1.694 -0.103 -0.093 -0.083
0.008 0.005 0.004 0.006 0.004
10 6.781 1.875 -0.043 1.700 1.842 1.680 -0.082 -0.130 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.706 1.833 -0.025 1.743 1.722 1.667 -0.099 -0.090 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.778 1.883 -0.045 1.706 1.851 1.647 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.873 -0.049 1.730 1.717 1.797 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.814 1.871 -0.050 1.734 1.753 1.781 -0.098 -0.106 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.797 1.874 -0.049 1.715 1.740 1.782 -0.090 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.799 1.873 -0.048 1.743 1.728 1.775 -0.099 -0.101 -0.105
0.008 0.006 0.005 0.008 0.006
22 6.807 1.874 -0.050 1.714 1.732 1.804 -0.090 -0.099 -0.113
0.009 0.006 0.005 0.008 0.006
24 6.758 1.884 -0.056 1.759 1.707 1.733 -0.104 -0.098 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.811 1.866 -0.046 1.766 1.746 1.757 -0.103 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
32 6.794 1.864 -0.043 1.769 1.712 1.768 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.798 1.865 -0.043 1.762 1.736 1.753 -0.101 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.863 -0.043 1.766 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.809 1.863 -0.045 1.767 1.743 1.760 -0.103 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.867 -0.047 1.778 1.710 1.775 -0.110 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.750 1.749 1.782 -0.101 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.803 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.813 1.862 -0.044 1.756 1.746 1.771 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.814 1.861 -0.044 1.760 1.752 1.763 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.752 1.750 1.781 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.814 1.860 -0.044 1.755 1.757 1.764 -0.101 -0.106 -0.105
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 6.824 1.858 -0.044 1.766 1.744 1.782 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.760 1.778 -0.106 -0.107 -0.109
0.009 0.007 0.007 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 6.836 1.858 -0.046 1.770 1.760 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
62 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
64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.644 1.213 0.015 0.226 0.391 0.296 0.059 0.024 0.074
0.073 0.063 0.068 0.060 0.081
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 992 MB
siesta: ==============================
Begin CG move = 128
==============================
outcoor: Atomic coordinates (fractional):
1.00718827 0.66015211 0.37676623 1 1 Zn
0.50620825 0.66194526 0.37709512 1 2 Zn
1.00530323 0.32316525 0.39081816 1 3 Zn
0.49565937 0.32595725 0.37968362 1 4 Zn
1.00620822 0.99707132 0.37704133 1 5 Zn
0.52156475 0.99681146 0.37675099 1 6 Zn
0.68816904 0.66288381 0.38781076 2 7 O
0.18822929 0.66106905 0.38710137 2 8 O
0.68772234 0.30840762 0.38592373 2 9 O
0.19085225 0.32863813 0.38675987 2 10 O
0.70756772 1.02609467 0.38987796 2 11 O
0.18633053 0.99768425 0.38719293 2 12 O
0.23633122 0.16206299 0.35332192 1 13 Zn
0.43622000 0.15846621 0.35090358 2 14 O
0.74542288 0.82814185 0.35616888 1 15 Zn
0.93569705 0.82874699 0.35034708 2 16 O
0.23987022 0.82937445 0.35598763 1 17 Zn
0.43845698 0.83413643 0.35297882 2 18 O
0.74477104 0.49535556 0.35603900 1 19 Zn
0.93623479 0.48478455 0.35490843 2 20 O
0.23541792 0.49477978 0.35300324 1 21 Zn
0.43393807 0.49297421 0.35293396 2 22 O
0.73475129 0.16147770 0.33505083 1 23 Zn
0.92345192 0.16592592 0.35141217 2 24 O
0.47519311 0.16185501 0.28306548 1 25 Zn
0.99538272 0.82695759 0.28370129 1 26 Zn
0.49336431 0.82886437 0.28632640 1 27 Zn
0.99260480 0.49502413 0.28835751 1 28 Zn
0.49371508 0.49402480 0.28641545 1 29 Zn
0.99463651 0.16318261 0.28628750 1 30 Zn
0.18736877 0.16145532 0.28716882 2 31 O
0.68685577 0.83173286 0.29087251 2 32 O
0.18855589 0.82698797 0.28874582 2 33 O
0.68743092 0.49381258 0.29038555 2 34 O
0.18521786 0.49711754 0.28704471 2 35 O
0.67127428 0.16175561 0.27620117 2 36 O
0.23548111 0.99271940 0.25202954 1 37 Zn
0.43059257 0.99025736 0.25193037 2 38 O
0.73568506 0.66198063 0.25357807 1 39 Zn
0.93076631 0.65960053 0.25307700 2 40 O
0.24435998 0.66227463 0.25205041 1 41 Zn
0.43929673 0.66098735 0.25350120 2 42 O
0.74426137 0.33821236 0.25081166 1 43 Zn
0.93667061 0.32979488 0.25329448 2 44 O
0.23549136 0.32973633 0.25188930 1 45 Zn
0.43007359 0.33418585 0.25218336 2 46 O
0.74349429 0.98540885 0.25060127 1 47 Zn
0.93591956 0.99646848 0.25296346 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
0.79409384 0.18433251 0.41637499 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)
Dipole moment in unit cell = 0.0000 0.0000 0.6385 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5113 -92231.5108 -92231.5189 0.0003 -3.5107
Dipole moment in unit cell = 0.0000 0.0000 0.6225 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5113
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.796005 -4.940139 -0.454793
----------------------------------------
Max 1.376342
Res 0.350243 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.144127 constrained
Stress-tensor-Voigt (kbar): -20.78 -29.40 -14.97 0.06 -0.20 1.09
(Free)E + p*V (eV/cell) -92190.3122
Target enthalpy (eV/cell) -92231.5194
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 0.471 0.208 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.233 0.178 0.229
2 11.213 0.471 0.207 1.979 1.981 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.172 0.223
3 11.357 0.567 0.189 1.976 1.976 1.977 1.976 1.966 0.008
0.006 0.005 0.007 0.007 0.211 0.232 0.255
4 11.194 0.484 0.195 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.153 0.215
5 11.251 0.464 0.224 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.235 0.192 0.237
6 11.229 0.506 0.201 1.974 1.981 1.975 1.977 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.160 0.214
13 11.214 0.374 0.224 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.244 0.241 0.218
15 11.229 0.409 0.212 1.980 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.209 0.381 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.241 0.240 0.212
19 11.205 0.399 0.207 1.981 1.975 1.977 1.982 1.973 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.222
21 11.208 0.372 0.223 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.214
23 11.216 0.375 0.282 1.985 1.977 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.232
25 11.194 0.375 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.212 0.391 0.214 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.231
27 11.210 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.208 0.397 0.208 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.232 0.227 0.227
29 11.208 0.390 0.217 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.213 0.381 0.224 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.202 0.385 0.214 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
39 11.227 0.431 0.191 1.984 1.975 1.976 1.981 1.976 0.004
0.007 0.007 0.005 0.006 0.225 0.233 0.227
41 11.208 0.405 0.203 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.194 0.365 0.229 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.228
45 11.193 0.376 0.217 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.231 0.223
47 11.196 0.368 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.225 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 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 0.224
51 11.177 0.341 0.237 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.225
52 11.173 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.168 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 0.227 0.224
54 11.176 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
61 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
63 11.159 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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
67 11.158 0.309 0.253 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
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 11.147 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.190 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 11.211 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
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 0.481 0.191 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
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.880 -0.046 1.663 1.886 1.670 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.783 1.884 -0.046 1.705 1.861 1.650 -0.084 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.742 1.827 -0.027 1.759 1.742 1.694 -0.103 -0.093 -0.083
0.008 0.005 0.004 0.006 0.004
10 6.781 1.875 -0.043 1.700 1.842 1.680 -0.082 -0.130 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.706 1.833 -0.025 1.743 1.722 1.667 -0.099 -0.090 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.778 1.883 -0.045 1.706 1.851 1.647 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.730 1.717 1.797 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.814 1.871 -0.050 1.734 1.753 1.781 -0.098 -0.106 -0.107
0.008 0.006 0.005 0.008 0.007
18 6.797 1.874 -0.049 1.715 1.740 1.782 -0.090 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.799 1.873 -0.048 1.743 1.728 1.775 -0.099 -0.101 -0.105
0.008 0.006 0.005 0.008 0.006
22 6.807 1.874 -0.050 1.714 1.732 1.804 -0.090 -0.099 -0.113
0.009 0.006 0.005 0.008 0.006
24 6.758 1.884 -0.056 1.759 1.707 1.733 -0.104 -0.098 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.811 1.866 -0.046 1.766 1.746 1.757 -0.103 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
32 6.794 1.864 -0.043 1.769 1.712 1.768 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.797 1.865 -0.043 1.762 1.736 1.753 -0.101 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.863 -0.043 1.766 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.809 1.863 -0.045 1.767 1.743 1.760 -0.103 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.867 -0.047 1.778 1.710 1.775 -0.110 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.750 1.749 1.782 -0.101 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.803 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.813 1.862 -0.044 1.756 1.746 1.771 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.814 1.861 -0.044 1.760 1.752 1.763 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.752 1.750 1.781 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.814 1.860 -0.044 1.755 1.757 1.764 -0.101 -0.106 -0.105
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 6.824 1.858 -0.044 1.766 1.744 1.782 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.760 1.778 -0.106 -0.107 -0.109
0.009 0.007 0.007 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 6.836 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
62 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
64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.052 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 -0.052 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 -0.052 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 1.874 1.644 -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 -0.037 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 1.874 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 2.645 1.213 0.015 0.226 0.391 0.296 0.059 0.024 0.074
0.074 0.063 0.068 0.060 0.081
mulliken: Qtot = 867.000
cgvc: Finished line minimization 50. Mean atomic displacement = 0.0136
* Maximum dynamic memory allocated = 992 MB
siesta: ==============================
Begin CG move = 129
==============================
outcoor: Atomic coordinates (fractional):
1.00719256 0.66094118 0.37719573 1 1 Zn
0.50585429 0.66134188 0.37704583 1 2 Zn
1.00580970 0.32227165 0.39078410 1 3 Zn
0.49598443 0.32613010 0.37992167 1 4 Zn
1.00557764 0.99637623 0.37723362 1 5 Zn
0.52165005 0.99728415 0.37707364 1 6 Zn
0.68796943 0.66246134 0.38797426 2 7 O
0.18862141 0.66123246 0.38699456 2 8 O
0.68768032 0.30926599 0.38587384 2 9 O
0.18918868 0.32737541 0.38670448 2 10 O
0.70755684 1.02532850 0.38998822 2 11 O
0.18548214 0.99683081 0.38703150 2 12 O
0.23632279 0.16150858 0.35352585 1 13 Zn
0.43697205 0.15796278 0.35091503 2 14 O
0.74484496 0.82796062 0.35598433 1 15 Zn
0.93467731 0.82845374 0.35066602 2 16 O
0.24021816 0.82918660 0.35580253 1 17 Zn
0.43898965 0.83452521 0.35305571 2 18 O
0.74479352 0.49539786 0.35614868 1 19 Zn
0.93757575 0.48641775 0.35509665 2 20 O
0.23484670 0.49461948 0.35329302 1 21 Zn
0.43413220 0.49401591 0.35255798 2 22 O
0.73420543 0.16192683 0.33519016 1 23 Zn
0.92321641 0.16480386 0.35126366 2 24 O
0.47538732 0.16175531 0.28294594 1 25 Zn
0.99502882 0.82677053 0.28392964 1 26 Zn
0.49306558 0.82920792 0.28638224 1 27 Zn
0.99352554 0.49489347 0.28803252 1 28 Zn
0.49427369 0.49409789 0.28641830 1 29 Zn
0.99515368 0.16311670 0.28624755 1 30 Zn
0.18742094 0.16156756 0.28728794 2 31 O
0.68646150 0.83174562 0.29056654 2 32 O
0.18752146 0.82691122 0.28851656 2 33 O
0.68752991 0.49372526 0.29060591 2 34 O
0.18587710 0.49736469 0.28723679 2 35 O
0.67006548 0.16167413 0.27647661 2 36 O
0.23554059 0.99286240 0.25204823 1 37 Zn
0.42933811 0.99007800 0.25188208 2 38 O
0.73588620 0.66185588 0.25381598 1 39 Zn
0.93075356 0.65943611 0.25306704 2 40 O
0.24396239 0.66215683 0.25207617 1 41 Zn
0.43890234 0.66193742 0.25342054 2 42 O
0.74415390 0.33776234 0.25096400 1 43 Zn
0.93586702 0.32953160 0.25326472 2 44 O
0.23487089 0.33000878 0.25199311 1 45 Zn
0.42943617 0.33378372 0.25198235 2 46 O
0.74405460 0.98580787 0.25075442 1 47 Zn
0.93598220 0.99638285 0.25293841 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
0.79433814 0.18298657 0.41641657 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 0.9145 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5298 -92231.4965 -92231.5046 0.0253 -3.5086
Dipole moment in unit cell = -0.0000 -0.0000 -1.6674 D
Electric field for dipole correction = 0.000000 0.000000 0.000804 Ry/Bohr/e
siesta: 2 -92231.7680 -92231.4861 -92231.4941 0.0656 -3.5944
Dipole moment in unit cell = 0.0000 0.0000 0.5486 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000264 Ry/Bohr/e
siesta: 3 -92231.5249 -92231.5011 -92231.5097 0.0216 -3.5017
Dipole moment in unit cell = 0.0000 0.0000 0.5611 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e
siesta: 4 -92231.5245 -92231.5014 -92231.5095 0.0212 -3.5023
Dipole moment in unit cell = 0.0000 0.0000 0.6571 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: 5 -92231.5239 -92231.5117 -92231.5198 0.0070 -3.5180
Dipole moment in unit cell = 0.0000 0.0000 0.8897 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e
siesta: 6 -92231.5237 -92231.5137 -92231.5218 0.0063 -3.5207
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: 7 -92231.5218 -92231.5167 -92231.5248 0.0024 -3.5045
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: 8 -92231.5218 -92231.5170 -92231.5251 0.0028 -3.5041
Dipole moment in unit cell = 0.0000 0.0000 0.6906 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000333 Ry/Bohr/e
siesta: 9 -92231.5213 -92231.5190 -92231.5271 0.0006 -3.5081
Dipole moment in unit cell = 0.0000 0.0000 0.6881 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e
siesta: 10 -92231.5213 -92231.5191 -92231.5272 0.0005 -3.5078
Dipole moment in unit cell = 0.0000 0.0000 0.6847 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: 11 -92231.5212 -92231.5199 -92231.5280 0.0003 -3.5077
Dipole moment in unit cell = 0.0000 0.0000 0.6822 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5204
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.928797 -4.972852 -0.703180
----------------------------------------
Max 1.376926
Res 0.350861 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.255273 constrained
Stress-tensor-Voigt (kbar): -21.31 -29.16 -14.73 -0.04 -0.45 1.16
(Free)E + p*V (eV/cell) -92190.2877
Target enthalpy (eV/cell) -92231.5285
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 0.468 0.209 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.177 0.229
2 11.213 0.470 0.208 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.172 0.223
3 11.354 0.564 0.190 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.212 0.231 0.254
4 11.200 0.493 0.192 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.153 0.215
5 11.250 0.460 0.226 1.977 1.977 1.972 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.235 0.192 0.237
6 11.228 0.504 0.202 1.974 1.980 1.975 1.977 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.160 0.214
13 11.213 0.375 0.223 1.983 1.973 1.977 1.981 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.241 0.218
15 11.229 0.409 0.212 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.229
17 11.210 0.382 0.219 1.982 1.974 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.240 0.213
19 11.206 0.401 0.207 1.981 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.222
21 11.206 0.373 0.222 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.241 0.213
23 11.215 0.374 0.283 1.985 1.977 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.232
25 11.192 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.211 0.391 0.214 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.231
27 11.209 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.209 0.401 0.206 1.982 1.975 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.231 0.228 0.227
29 11.210 0.394 0.215 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.213 0.381 0.224 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.198 0.381 0.215 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.225
39 11.226 0.431 0.191 1.984 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.206 0.402 0.204 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.193 0.376 0.218 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.006 0.229 0.230 0.224
47 11.196 0.369 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 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 0.224
51 11.176 0.341 0.237 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.174 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.175 0.335 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
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 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.881 -0.046 1.664 1.884 1.670 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.785 1.883 -0.046 1.703 1.863 1.653 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.739 1.827 -0.027 1.755 1.742 1.691 -0.102 -0.092 -0.082
0.008 0.005 0.004 0.006 0.005
10 6.786 1.873 -0.043 1.702 1.845 1.682 -0.083 -0.131 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.707 1.833 -0.025 1.743 1.723 1.667 -0.099 -0.090 -0.071
0.007 0.005 0.004 0.005 0.005
12 6.779 1.881 -0.045 1.707 1.853 1.647 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.874 -0.049 1.729 1.715 1.798 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.816 1.871 -0.050 1.737 1.753 1.780 -0.098 -0.106 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.797 1.874 -0.049 1.716 1.739 1.782 -0.090 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.796 1.873 -0.048 1.740 1.726 1.775 -0.098 -0.100 -0.105
0.008 0.006 0.005 0.008 0.006
22 6.807 1.874 -0.050 1.714 1.730 1.805 -0.090 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.757 1.884 -0.056 1.760 1.706 1.733 -0.104 -0.098 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.811 1.867 -0.047 1.766 1.747 1.757 -0.103 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.768 1.714 1.769 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.799 1.864 -0.043 1.762 1.738 1.751 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.800 1.864 -0.044 1.767 1.725 1.765 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.811 1.864 -0.045 1.767 1.744 1.761 -0.103 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.812 1.867 -0.047 1.780 1.712 1.773 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
40 6.803 1.859 -0.041 1.754 1.747 1.760 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.756 1.746 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.814 1.861 -0.044 1.761 1.753 1.761 -0.102 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
46 6.818 1.860 -0.044 1.752 1.749 1.780 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.814 1.860 -0.044 1.756 1.757 1.763 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.823 1.858 -0.044 1.765 1.744 1.782 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.008 0.007 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 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.652 1.220 0.015 0.226 0.391 0.296 0.060 0.025 0.073
0.073 0.063 0.068 0.060 0.081
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 994 MB
siesta: ==============================
Begin CG move = 130
==============================
outcoor: Atomic coordinates (fractional):
1.00719122 0.66069396 0.37706116 1 1 Zn
0.50596519 0.66153093 0.37706127 1 2 Zn
1.00565101 0.32255162 0.39079477 1 3 Zn
0.49588258 0.32607595 0.37984708 1 4 Zn
1.00577520 0.99659401 0.37717337 1 5 Zn
0.52162332 0.99713605 0.37697255 1 6 Zn
0.68803197 0.66259370 0.38792304 2 7 O
0.18849855 0.66118126 0.38702803 2 8 O
0.68769349 0.30899705 0.38588947 2 9 O
0.18970990 0.32777104 0.38672184 2 10 O
0.70756025 1.02556855 0.38995367 2 11 O
0.18574795 0.99709820 0.38708208 2 12 O
0.23632543 0.16168228 0.35346196 1 13 Zn
0.43673643 0.15812051 0.35091144 2 14 O
0.74502603 0.82801740 0.35604215 1 15 Zn
0.93499681 0.82854562 0.35056609 2 16 O
0.24010915 0.82924545 0.35586052 1 17 Zn
0.43882276 0.83440340 0.35303162 2 18 O
0.74478647 0.49538460 0.35611432 1 19 Zn
0.93715561 0.48590605 0.35503768 2 20 O
0.23502567 0.49466970 0.35320223 1 21 Zn
0.43407137 0.49368953 0.35267578 2 22 O
0.73437645 0.16178612 0.33514650 1 23 Zn
0.92329020 0.16515542 0.35131019 2 24 O
0.47532647 0.16178654 0.28298339 1 25 Zn
0.99513970 0.82682914 0.28385810 1 26 Zn
0.49315918 0.82910028 0.28636474 1 27 Zn
0.99323706 0.49493441 0.28813434 1 28 Zn
0.49409868 0.49407499 0.28641741 1 29 Zn
0.99499165 0.16313735 0.28626007 1 30 Zn
0.18740459 0.16153239 0.28725062 2 31 O
0.68658503 0.83174162 0.29066241 2 32 O
0.18784555 0.82693527 0.28858839 2 33 O
0.68749890 0.49375262 0.29053687 2 34 O
0.18567055 0.49728725 0.28717661 2 35 O
0.67044421 0.16169966 0.27639031 2 36 O
0.23552196 0.99281760 0.25204238 1 37 Zn
0.42973115 0.99013419 0.25189721 2 38 O
0.73582318 0.66189496 0.25374144 1 39 Zn
0.93075755 0.65948763 0.25307016 2 40 O
0.24408696 0.66219374 0.25206810 1 41 Zn
0.43902591 0.66163975 0.25344581 2 42 O
0.74418757 0.33790334 0.25091627 1 43 Zn
0.93611880 0.32961409 0.25327404 2 44 O
0.23506529 0.32992342 0.25196059 1 45 Zn
0.42963588 0.33390971 0.25204533 2 46 O
0.74387905 0.98568285 0.25070644 1 47 Zn
0.93596258 0.99640968 0.25294626 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
0.79426160 0.18340827 0.41640355 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 0.5980 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000288 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5247 -92231.5283 -92231.5364 0.0205 -3.5092
Dipole moment in unit cell = 0.0000 0.0000 1.3968 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000673 Ry/Bohr/e
siesta: 2 -92231.5445 -92231.5187 -92231.5268 0.0263 -3.5342
Dipole moment in unit cell = 0.0000 0.0000 0.7195 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000347 Ry/Bohr/e
siesta: 3 -92231.5239 -92231.5273 -92231.5352 0.0171 -3.5111
Dipole moment in unit cell = 0.0000 0.0000 0.7110 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e
siesta: 4 -92231.5239 -92231.5273 -92231.5354 0.0169 -3.5108
Dipole moment in unit cell = 0.0000 0.0000 0.6607 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 5 -92231.5240 -92231.5245 -92231.5326 0.0052 -3.5048
Dipole moment in unit cell = 0.0000 0.0000 0.6582 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: 6 -92231.5238 -92231.5237 -92231.5318 0.0015 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.6703 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 7 -92231.5238 -92231.5236 -92231.5317 0.0010 -3.5097
Dipole moment in unit cell = 0.0000 0.0000 0.6661 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: 8 -92231.5237 -92231.5235 -92231.5316 0.0002 -3.5085
Dipole moment in unit cell = 0.0000 0.0000 0.6695 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5235
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.940164 -4.967206 -0.665074
----------------------------------------
Max 1.376248
Res 0.349571 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.134377 constrained
Stress-tensor-Voigt (kbar): -21.11 -29.23 -14.82 -0.02 -0.38 1.15
(Free)E + p*V (eV/cell) -92190.3203
Target enthalpy (eV/cell) -92231.5316
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 0.209 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.233 0.177 0.229
2 11.213 0.471 0.208 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.172 0.223
3 11.355 0.565 0.190 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.212 0.231 0.254
4 11.198 0.490 0.193 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.153 0.215
5 11.250 0.462 0.225 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.235 0.192 0.237
6 11.228 0.505 0.202 1.974 1.981 1.975 1.977 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.160 0.214
13 11.213 0.375 0.223 1.983 1.973 1.977 1.981 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.241 0.218
15 11.229 0.409 0.212 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.229
17 11.210 0.382 0.219 1.982 1.974 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.240 0.212
19 11.206 0.400 0.207 1.981 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.226 0.233 0.222
21 11.206 0.373 0.222 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.241 0.213
23 11.215 0.374 0.283 1.985 1.977 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.232
25 11.193 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.211 0.391 0.214 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.231
27 11.209 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.209 0.400 0.207 1.982 1.975 1.977 1.980 1.975 0.004
0.005 0.007 0.005 0.006 0.231 0.227 0.227
29 11.210 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.213 0.381 0.224 1.982 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.199 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.231 0.225
39 11.227 0.431 0.191 1.984 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.207 0.403 0.203 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.195 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.193 0.376 0.217 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.229 0.231 0.224
47 11.196 0.368 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 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 0.224
51 11.177 0.341 0.237 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.174 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.168 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 0.227 0.224
54 11.175 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
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 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.190 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.881 -0.046 1.664 1.885 1.670 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.784 1.883 -0.046 1.704 1.863 1.652 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.740 1.827 -0.027 1.756 1.742 1.692 -0.102 -0.092 -0.082
0.008 0.005 0.004 0.006 0.005
10 6.784 1.874 -0.043 1.701 1.844 1.682 -0.083 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.707 1.833 -0.025 1.743 1.723 1.667 -0.099 -0.090 -0.072
0.007 0.005 0.004 0.005 0.005
12 6.779 1.882 -0.045 1.707 1.852 1.647 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.874 -0.049 1.729 1.716 1.797 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.815 1.871 -0.050 1.736 1.753 1.781 -0.098 -0.106 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.797 1.874 -0.049 1.715 1.739 1.782 -0.090 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.797 1.873 -0.048 1.741 1.727 1.775 -0.098 -0.101 -0.105
0.008 0.006 0.005 0.008 0.006
22 6.807 1.874 -0.050 1.714 1.731 1.805 -0.090 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.758 1.884 -0.056 1.760 1.706 1.733 -0.104 -0.098 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.811 1.867 -0.047 1.766 1.747 1.757 -0.103 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.768 1.713 1.769 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
33 6.798 1.864 -0.043 1.762 1.738 1.752 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.800 1.863 -0.044 1.767 1.725 1.765 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.811 1.863 -0.045 1.767 1.744 1.761 -0.103 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.812 1.867 -0.047 1.780 1.711 1.774 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.803 1.859 -0.041 1.754 1.747 1.760 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.756 1.746 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.814 1.861 -0.044 1.761 1.752 1.762 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.752 1.749 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.814 1.860 -0.044 1.755 1.757 1.763 -0.101 -0.106 -0.105
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 6.824 1.858 -0.044 1.765 1.744 1.782 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 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 6.836 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.649 1.218 0.015 0.226 0.391 0.296 0.059 0.025 0.073
0.073 0.063 0.068 0.060 0.081
mulliken: Qtot = 867.000
cgvc: Finished line minimization 51. Mean atomic displacement = 0.0093
* Maximum dynamic memory allocated = 995 MB
siesta: ==============================
Begin CG move = 131
==============================
outcoor: Atomic coordinates (fractional):
1.00749672 0.66113447 0.37700641 1 1 Zn
0.50595792 0.66224854 0.37710217 1 2 Zn
1.00455759 0.32134936 0.39073402 1 3 Zn
0.49625334 0.32666831 0.37982149 1 4 Zn
1.00535140 0.99608108 0.37722439 1 5 Zn
0.52191228 0.99710301 0.37706886 1 6 Zn
0.68767496 0.66272372 0.38809352 2 7 O
0.18893095 0.66129391 0.38700066 2 8 O
0.68713590 0.30853452 0.38598982 2 9 O
0.18988029 0.32725202 0.38667807 2 10 O
0.70757565 1.02537493 0.39007713 2 11 O
0.18529120 0.99630880 0.38693708 2 12 O
0.23660902 0.16094442 0.35360892 1 13 Zn
0.43674782 0.15835246 0.35096853 2 14 O
0.74458315 0.82776466 0.35602065 1 15 Zn
0.93432752 0.82836888 0.35077046 2 16 O
0.24093104 0.82911734 0.35570897 1 17 Zn
0.43921060 0.83466439 0.35308985 2 18 O
0.74533379 0.49532016 0.35622951 1 19 Zn
0.93739230 0.48635626 0.35514732 2 20 O
0.23491832 0.49439096 0.35342493 1 21 Zn
0.43388131 0.49310450 0.35227983 2 22 O
0.73417495 0.16194347 0.33525432 1 23 Zn
0.92292766 0.16423843 0.35115041 2 24 O
0.47457651 0.16175870 0.28295466 1 25 Zn
0.99480793 0.82685300 0.28400305 1 26 Zn
0.49286149 0.82941701 0.28639147 1 27 Zn
0.99398967 0.49477817 0.28779347 1 28 Zn
0.49393950 0.49409604 0.28650234 1 29 Zn
0.99528044 0.16288735 0.28611718 1 30 Zn
0.18731188 0.16158975 0.28736251 2 31 O
0.68642732 0.83169782 0.29055474 2 32 O
0.18707325 0.82697700 0.28847344 2 33 O
0.68752869 0.49361548 0.29061563 2 34 O
0.18598939 0.49722876 0.28732734 2 35 O
0.67009328 0.16164451 0.27649972 2 36 O
0.23526602 0.99306735 0.25207734 1 37 Zn
0.42924991 0.99022548 0.25189044 2 38 O
0.73579065 0.66182811 0.25398641 1 39 Zn
0.93084870 0.65942063 0.25307239 2 40 O
0.24447034 0.66217409 0.25205396 1 41 Zn
0.43858804 0.66199088 0.25335155 2 42 O
0.74399098 0.33766230 0.25100517 1 43 Zn
0.93597535 0.32929382 0.25335079 2 44 O
0.23519150 0.32998699 0.25194245 1 45 Zn
0.42917744 0.33348520 0.25196714 2 46 O
0.74408315 0.98601331 0.25079087 1 47 Zn
0.93600469 0.99649416 0.25304472 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
0.79440381 0.18246793 0.41645042 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 0.6253 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5302 -92231.5096 -92231.5177 0.0188 -3.5103
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: 2 -92231.5410 -92231.5221 -92231.5302 0.0289 -3.5223
Dipole moment in unit cell = 0.0000 0.0000 0.7675 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e
siesta: 3 -92231.5280 -92231.5149 -92231.5229 0.0131 -3.5124
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: 4 -92231.5276 -92231.5179 -92231.5260 0.0099 -3.5081
Dipole moment in unit cell = 0.0000 0.0000 0.6594 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 5 -92231.5281 -92231.5212 -92231.5293 0.0060 -3.5067
Dipole moment in unit cell = 0.0000 0.0000 0.6805 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 6 -92231.5277 -92231.5256 -92231.5337 0.0013 -3.5096
Dipole moment in unit cell = 0.0000 0.0000 0.6858 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 7 -92231.5277 -92231.5256 -92231.5337 0.0013 -3.5099
Dipole moment in unit cell = 0.0000 0.0000 0.6797 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 8 -92231.5275 -92231.5268 -92231.5350 0.0006 -3.5093
Dipole moment in unit cell = 0.0000 0.0000 0.6793 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: 9 -92231.5275 -92231.5269 -92231.5350 0.0005 -3.5093
Dipole moment in unit cell = 0.0000 0.0000 0.6812 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5272
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.247962 -5.038158 -0.630591
----------------------------------------
Max 1.376787
Res 0.350492 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.193967 constrained
Stress-tensor-Voigt (kbar): -21.24 -29.24 -14.70 0.03 -0.36 1.13
(Free)E + p*V (eV/cell) -92190.3086
Target enthalpy (eV/cell) -92231.5353
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 0.468 0.209 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.233 0.177 0.229
2 11.215 0.473 0.207 1.979 1.981 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.172 0.223
3 11.359 0.569 0.188 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.212 0.232 0.255
4 11.196 0.487 0.194 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.214
5 11.248 0.458 0.226 1.977 1.977 1.972 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.235 0.192 0.237
6 11.228 0.505 0.202 1.974 1.981 1.975 1.977 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.160 0.214
13 11.213 0.375 0.223 1.983 1.973 1.977 1.981 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.241 0.218
15 11.229 0.408 0.213 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.210 0.382 0.219 1.982 1.974 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.212
19 11.208 0.404 0.205 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.205 0.372 0.223 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.003 0.005 0.243 0.241 0.212
23 11.214 0.372 0.283 1.985 1.977 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.209 0.232
25 11.192 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.210 0.390 0.215 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.231
27 11.209 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.210 0.401 0.206 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.227
29 11.210 0.394 0.214 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.210 0.377 0.225 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.199 0.381 0.215 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.225
39 11.227 0.432 0.191 1.984 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.206 0.402 0.204 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.195 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.193 0.374 0.218 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.229 0.231 0.224
47 11.196 0.369 0.227 1.980 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.346 0.233 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.176 0.341 0.237 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.175 0.338 0.238 1.981 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.176 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
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 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.881 -0.046 1.664 1.883 1.669 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.785 1.883 -0.046 1.704 1.863 1.652 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.739 1.827 -0.027 1.756 1.742 1.690 -0.102 -0.092 -0.081
0.008 0.005 0.004 0.006 0.005
10 6.783 1.874 -0.043 1.699 1.847 1.681 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.708 1.833 -0.025 1.745 1.723 1.667 -0.100 -0.090 -0.071
0.007 0.005 0.004 0.005 0.005
12 6.780 1.881 -0.045 1.708 1.853 1.647 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.798 1.874 -0.049 1.730 1.716 1.796 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.817 1.871 -0.050 1.737 1.754 1.780 -0.098 -0.106 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.799 1.875 -0.050 1.716 1.740 1.783 -0.090 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.796 1.873 -0.047 1.739 1.728 1.772 -0.098 -0.101 -0.104
0.008 0.006 0.005 0.008 0.006
22 6.806 1.874 -0.050 1.716 1.728 1.805 -0.091 -0.098 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.758 1.884 -0.056 1.760 1.708 1.733 -0.105 -0.098 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.811 1.867 -0.047 1.766 1.748 1.756 -0.103 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.767 1.714 1.769 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.798 1.864 -0.043 1.763 1.739 1.750 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.863 -0.043 1.766 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.811 1.864 -0.045 1.767 1.744 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.811 1.867 -0.047 1.779 1.711 1.774 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.803 1.859 -0.041 1.753 1.747 1.760 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.756 1.747 1.769 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
44 6.814 1.861 -0.044 1.760 1.754 1.762 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.815 1.860 -0.044 1.756 1.758 1.764 -0.101 -0.106 -0.105
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 6.823 1.858 -0.044 1.765 1.744 1.781 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.757 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.108
0.008 0.007 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 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.650 1.217 0.015 0.227 0.388 0.297 0.060 0.025 0.075
0.074 0.063 0.068 0.060 0.081
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 995 MB
siesta: ==============================
Begin CG move = 132
==============================
outcoor: Atomic coordinates (fractional):
1.00739728 0.66099108 0.37702423 1 1 Zn
0.50596029 0.66201496 0.37708885 1 2 Zn
1.00491351 0.32174070 0.39075379 1 3 Zn
0.49613265 0.32647549 0.37982982 1 4 Zn
1.00548935 0.99624804 0.37720779 1 5 Zn
0.52181822 0.99711376 0.37703751 1 6 Zn
0.68779117 0.66268140 0.38803802 2 7 O
0.18879020 0.66125724 0.38700956 2 8 O
0.68731740 0.30868508 0.38595715 2 9 O
0.18982483 0.32742096 0.38669232 2 10 O
0.70757063 1.02543795 0.39003694 2 11 O
0.18543987 0.99656575 0.38698428 2 12 O
0.23651671 0.16118460 0.35356108 1 13 Zn
0.43674411 0.15827696 0.35094995 2 14 O
0.74472731 0.82784693 0.35602765 1 15 Zn
0.93454537 0.82842641 0.35070393 2 16 O
0.24066351 0.82915904 0.35575830 1 17 Zn
0.43908436 0.83457943 0.35307090 2 18 O
0.74515564 0.49534114 0.35619201 1 19 Zn
0.93731525 0.48620971 0.35511163 2 20 O
0.23495326 0.49448169 0.35335244 1 21 Zn
0.43394318 0.49329493 0.35240872 2 22 O
0.73424054 0.16189225 0.33521922 1 23 Zn
0.92304566 0.16453691 0.35120242 2 24 O
0.47482063 0.16176776 0.28296401 1 25 Zn
0.99491592 0.82684523 0.28395587 1 26 Zn
0.49295839 0.82931391 0.28638277 1 27 Zn
0.99374469 0.49482902 0.28790443 1 28 Zn
0.49399131 0.49408919 0.28647469 1 29 Zn
0.99518644 0.16296873 0.28616369 1 30 Zn
0.18734206 0.16157108 0.28732609 2 31 O
0.68647866 0.83171208 0.29058979 2 32 O
0.18732464 0.82696342 0.28851086 2 33 O
0.68751899 0.49366012 0.29058999 2 34 O
0.18588561 0.49724780 0.28727828 2 35 O
0.67020751 0.16166246 0.27646411 2 36 O
0.23534933 0.99298605 0.25206596 1 37 Zn
0.42940655 0.99019576 0.25189265 2 38 O
0.73580124 0.66184987 0.25390667 1 39 Zn
0.93081903 0.65944244 0.25307167 2 40 O
0.24434555 0.66218048 0.25205856 1 41 Zn
0.43873057 0.66187659 0.25338223 2 42 O
0.74405497 0.33774076 0.25097624 1 43 Zn
0.93602204 0.32939807 0.25332581 2 44 O
0.23515041 0.32996630 0.25194835 1 45 Zn
0.42932666 0.33362338 0.25199259 2 46 O
0.74401671 0.98590574 0.25076339 1 47 Zn
0.93599098 0.99646666 0.25301267 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
0.79435752 0.18277402 0.41643516 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: 133
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.6994 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5290 -92231.5332 -92231.5413 0.0204 -3.5090
Dipole moment in unit cell = 0.0000 0.0000 0.4818 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e
siesta: 2 -92231.5311 -92231.5284 -92231.5366 0.0099 -3.5052
Dipole moment in unit cell = 0.0000 0.0000 0.6395 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 3 -92231.5289 -92231.5319 -92231.5401 0.0142 -3.5078
Dipole moment in unit cell = 0.0000 0.0000 0.6603 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 4 -92231.5288 -92231.5299 -92231.5380 0.0058 -3.5092
Dipole moment in unit cell = 0.0000 0.0000 0.6832 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: 5 -92231.5287 -92231.5295 -92231.5376 0.0044 -3.5100
Dipole moment in unit cell = 0.0000 0.0000 0.6770 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 6 -92231.5287 -92231.5287 -92231.5368 0.0008 -3.5090
Dipole moment in unit cell = 0.0000 0.0000 0.6750 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e
siesta: 7 -92231.5287 -92231.5287 -92231.5368 0.0007 -3.5089
Dipole moment in unit cell = 0.0000 0.0000 0.6776 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: 8 -92231.5287 -92231.5286 -92231.5368 0.0002 -3.5090
Dipole moment in unit cell = 0.0000 0.0000 0.6776 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5286
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.146986 -5.009267 -0.654343
----------------------------------------
Max 1.376613
Res 0.349648 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.101768 constrained
Stress-tensor-Voigt (kbar): -21.20 -29.24 -14.74 0.02 -0.36 1.13
(Free)E + p*V (eV/cell) -92190.3089
Target enthalpy (eV/cell) -92231.5367
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 0.468 0.209 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.233 0.177 0.229
2 11.214 0.473 0.207 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.172 0.223
3 11.358 0.568 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.212 0.232 0.255
4 11.197 0.488 0.194 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.153 0.214
5 11.248 0.459 0.226 1.977 1.977 1.972 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.235 0.192 0.237
6 11.228 0.505 0.202 1.974 1.981 1.975 1.977 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.160 0.214
13 11.213 0.375 0.223 1.983 1.973 1.977 1.981 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.241 0.218
15 11.229 0.409 0.213 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.210 0.382 0.219 1.982 1.974 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.212
19 11.207 0.403 0.206 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.222
21 11.205 0.372 0.223 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.003 0.005 0.243 0.241 0.213
23 11.214 0.373 0.283 1.985 1.977 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.209 0.232
25 11.192 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.211 0.390 0.214 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.231
27 11.209 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.209 0.400 0.206 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.227
29 11.210 0.394 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.211 0.378 0.225 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.199 0.381 0.215 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.225
39 11.227 0.431 0.191 1.984 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.206 0.403 0.204 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.195 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.193 0.375 0.218 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.229 0.231 0.224
47 11.196 0.369 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.346 0.233 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.176 0.341 0.237 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.174 0.338 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.176 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
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 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.881 -0.046 1.664 1.884 1.670 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.784 1.883 -0.046 1.704 1.863 1.652 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.739 1.827 -0.027 1.756 1.742 1.691 -0.102 -0.092 -0.082
0.008 0.005 0.004 0.006 0.005
10 6.783 1.874 -0.043 1.700 1.846 1.681 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.708 1.833 -0.025 1.744 1.723 1.667 -0.100 -0.090 -0.071
0.007 0.005 0.004 0.005 0.005
12 6.779 1.881 -0.045 1.707 1.853 1.647 -0.084 -0.135 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.874 -0.049 1.729 1.716 1.797 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.816 1.871 -0.050 1.737 1.754 1.780 -0.098 -0.106 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.799 1.875 -0.050 1.716 1.740 1.783 -0.090 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.796 1.873 -0.048 1.740 1.728 1.773 -0.098 -0.101 -0.104
0.008 0.006 0.005 0.008 0.006
22 6.806 1.874 -0.050 1.716 1.729 1.805 -0.091 -0.098 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.758 1.884 -0.056 1.760 1.707 1.733 -0.105 -0.098 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.811 1.867 -0.047 1.766 1.747 1.756 -0.103 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.768 1.714 1.769 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.798 1.864 -0.043 1.762 1.739 1.751 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.863 -0.043 1.766 1.724 1.765 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.811 1.864 -0.045 1.767 1.744 1.760 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.867 -0.047 1.779 1.711 1.774 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.803 1.859 -0.041 1.753 1.747 1.760 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.756 1.746 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.814 1.861 -0.044 1.761 1.753 1.762 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.815 1.860 -0.044 1.756 1.758 1.764 -0.101 -0.106 -0.105
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 6.823 1.858 -0.044 1.765 1.744 1.781 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.108
0.008 0.007 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 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.650 1.217 0.015 0.227 0.389 0.296 0.060 0.025 0.074
0.074 0.063 0.068 0.060 0.081
mulliken: Qtot = 867.000
cgvc: Finished line minimization 52. Mean atomic displacement = 0.0063
* Maximum dynamic memory allocated = 996 MB
siesta: ==============================
Begin CG move = 133
==============================
outcoor: Atomic coordinates (fractional):
1.00783651 0.66090905 0.37689298 1 1 Zn
0.50572900 0.66162468 0.37706567 1 2 Zn
1.00501128 0.32043846 0.39069836 1 3 Zn
0.49606328 0.32675062 0.37972865 1 4 Zn
1.00548008 0.99605512 0.37720803 1 5 Zn
0.52206145 0.99733665 0.37699097 1 6 Zn
0.68755416 0.66269993 0.38815918 2 7 O
0.18915767 0.66142914 0.38701218 2 8 O
0.68720223 0.30803180 0.38612329 2 9 O
0.18969864 0.32714124 0.38671022 2 10 O
0.70763118 1.02532823 0.39016394 2 11 O
0.18524429 0.99591867 0.38690298 2 12 O
0.23668020 0.16100039 0.35369446 1 13 Zn
0.43672490 0.15849901 0.35104599 2 14 O
0.74456232 0.82770860 0.35605275 1 15 Zn
0.93411523 0.82831018 0.35078429 2 16 O
0.24172485 0.82907681 0.35569558 1 17 Zn
0.43929830 0.83488336 0.35305473 2 18 O
0.74529148 0.49536020 0.35626185 1 19 Zn
0.93730418 0.48596313 0.35513522 2 20 O
0.23501783 0.49426389 0.35346764 1 21 Zn
0.43391261 0.49328248 0.35225467 2 22 O
0.73411297 0.16192914 0.33519484 1 23 Zn
0.92273672 0.16382969 0.35104360 2 24 O
0.47461494 0.16176332 0.28304013 1 25 Zn
0.99477440 0.82683798 0.28406456 1 26 Zn
0.49280085 0.82943511 0.28633545 1 27 Zn
0.99398781 0.49478999 0.28758054 1 28 Zn
0.49367018 0.49403299 0.28639555 1 29 Zn
0.99515295 0.16285669 0.28616983 1 30 Zn
0.18736084 0.16163694 0.28739788 2 31 O
0.68637839 0.83174022 0.29061618 2 32 O
0.18699774 0.82696566 0.28846913 2 33 O
0.68743258 0.49351209 0.29064163 2 34 O
0.18612336 0.49715949 0.28733627 2 35 O
0.67004524 0.16160876 0.27651171 2 36 O
0.23518538 0.99314741 0.25207355 1 37 Zn
0.42924559 0.99025475 0.25188598 2 38 O
0.73577584 0.66176928 0.25411600 1 39 Zn
0.93085801 0.65949233 0.25307826 2 40 O
0.24415761 0.66218734 0.25206074 1 41 Zn
0.43863866 0.66180756 0.25336227 2 42 O
0.74398307 0.33767115 0.25101651 1 43 Zn
0.93606692 0.32919008 0.25336804 2 44 O
0.23525252 0.32989351 0.25194601 1 45 Zn
0.42921226 0.33358399 0.25198805 2 46 O
0.74386004 0.98610622 0.25080682 1 47 Zn
0.93597785 0.99640929 0.25306657 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
0.79426414 0.18224840 0.41646966 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: 134
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.5238 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5361 -92231.5473 -92231.5554 0.0127 -3.5117
Dipole moment in unit cell = 0.0000 0.0000 2.0534 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000990 Ry/Bohr/e
siesta: 2 -92231.6036 -92231.5202 -92231.5284 0.0397 -3.5722
Dipole moment in unit cell = 0.0000 0.0000 0.6995 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e
siesta: 3 -92231.5347 -92231.5454 -92231.5535 0.0111 -3.5140
Dipole moment in unit cell = 0.0000 0.0000 0.6947 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e
siesta: 4 -92231.5347 -92231.5454 -92231.5535 0.0111 -3.5139
Dipole moment in unit cell = 0.0000 0.0000 0.6718 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: 5 -92231.5346 -92231.5394 -92231.5475 0.0053 -3.5051
Dipole moment in unit cell = 0.0000 0.0000 0.6114 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000295 Ry/Bohr/e
siesta: 6 -92231.5348 -92231.5386 -92231.5467 0.0042 -3.5041
Dipole moment in unit cell = 0.0000 0.0000 0.6818 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: 7 -92231.5345 -92231.5351 -92231.5432 0.0010 -3.5103
Dipole moment in unit cell = 0.0000 0.0000 0.6749 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e
siesta: 8 -92231.5344 -92231.5350 -92231.5431 0.0010 -3.5101
Dipole moment in unit cell = 0.0000 0.0000 0.6678 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 9 -92231.5343 -92231.5343 -92231.5423 0.0003 -3.5098
Dipole moment in unit cell = 0.0000 0.0000 0.6717 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5342
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.433646 -4.949491 -0.484155
----------------------------------------
Max 1.376787
Res 0.349910 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.141207 constrained
Stress-tensor-Voigt (kbar): -21.27 -29.32 -14.71 0.01 -0.45 1.10
(Free)E + p*V (eV/cell) -92190.2385
Target enthalpy (eV/cell) -92231.5423
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 0.208 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.177 0.229
2 11.214 0.473 0.207 1.979 1.980 1.972 1.983 1.972 0.007
0.004 0.001 0.002 0.008 0.231 0.172 0.223
3 11.359 0.569 0.188 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.212 0.232 0.254
4 11.196 0.487 0.195 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.154 0.214
5 11.248 0.458 0.227 1.977 1.977 1.972 1.974 1.968 0.009
0.005 0.003 0.005 0.008 0.235 0.193 0.237
6 11.227 0.504 0.203 1.974 1.981 1.975 1.977 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.160 0.214
13 11.213 0.375 0.223 1.983 1.973 1.977 1.981 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.241 0.218
15 11.228 0.408 0.213 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.209 0.381 0.219 1.981 1.974 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.210 0.406 0.205 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.205 0.372 0.223 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.003 0.005 0.243 0.241 0.212
23 11.214 0.372 0.284 1.985 1.977 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.209 0.232
25 11.193 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.210 0.389 0.215 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.231
27 11.209 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.210 0.401 0.206 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.227
29 11.209 0.392 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.209 0.377 0.226 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.200 0.382 0.215 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
39 11.227 0.433 0.190 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.207 0.403 0.203 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.195 0.367 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.193 0.375 0.218 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.229 0.231 0.224
47 11.196 0.369 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.346 0.233 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.341 0.237 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.175 0.338 0.238 1.981 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.176 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
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 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.881 -0.046 1.664 1.883 1.669 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.784 1.884 -0.047 1.704 1.863 1.651 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.738 1.827 -0.027 1.757 1.741 1.690 -0.102 -0.092 -0.081
0.008 0.005 0.004 0.006 0.005
10 6.784 1.874 -0.043 1.699 1.847 1.681 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.708 1.832 -0.025 1.746 1.723 1.667 -0.100 -0.090 -0.071
0.007 0.005 0.004 0.005 0.005
12 6.780 1.880 -0.045 1.708 1.854 1.647 -0.085 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.874 -0.049 1.729 1.717 1.797 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.817 1.870 -0.050 1.738 1.755 1.780 -0.098 -0.106 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.800 1.874 -0.050 1.717 1.741 1.783 -0.090 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.794 1.873 -0.047 1.738 1.729 1.770 -0.097 -0.101 -0.104
0.008 0.006 0.005 0.007 0.006
22 6.808 1.874 -0.050 1.716 1.729 1.806 -0.091 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.759 1.884 -0.056 1.761 1.709 1.733 -0.105 -0.099 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.810 1.867 -0.047 1.766 1.747 1.756 -0.103 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.767 1.714 1.769 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.798 1.864 -0.043 1.762 1.739 1.750 -0.102 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.863 -0.043 1.765 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.767 1.744 1.760 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.812 1.867 -0.047 1.779 1.711 1.774 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.803 1.859 -0.041 1.753 1.747 1.760 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.756 1.747 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.861 -0.044 1.760 1.754 1.762 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.815 1.860 -0.044 1.755 1.758 1.763 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.835 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 6.822 1.858 -0.044 1.764 1.744 1.781 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108
0.008 0.007 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 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.648 1.213 0.015 0.226 0.388 0.298 0.060 0.025 0.075
0.074 0.064 0.068 0.060 0.081
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 997 MB
siesta: ==============================
Begin CG move = 134
==============================
outcoor: Atomic coordinates (fractional):
1.00853927 0.66077781 0.37668296 1 1 Zn
0.50535893 0.66100024 0.37702857 1 2 Zn
1.00516771 0.31835486 0.39060966 1 3 Zn
0.49595227 0.32719083 0.37956678 1 4 Zn
1.00546524 0.99574643 0.37720841 1 5 Zn
0.52245060 0.99769326 0.37691649 1 6 Zn
0.68717496 0.66272957 0.38835303 2 7 O
0.18974562 0.66170416 0.38701637 2 8 O
0.68701797 0.30698656 0.38638912 2 9 O
0.18949675 0.32669368 0.38673886 2 10 O
0.70772806 1.02515268 0.39036713 2 11 O
0.18493136 0.99488332 0.38677290 2 12 O
0.23694177 0.16070565 0.35390787 1 13 Zn
0.43669416 0.15885430 0.35119965 2 14 O
0.74429835 0.82748728 0.35609291 1 15 Zn
0.93342699 0.82812422 0.35091285 2 16 O
0.24342299 0.82894524 0.35559522 1 17 Zn
0.43964061 0.83536965 0.35302885 2 18 O
0.74550883 0.49539070 0.35637358 1 19 Zn
0.93728646 0.48556861 0.35517296 2 20 O
0.23512114 0.49391540 0.35365196 1 21 Zn
0.43386369 0.49326256 0.35200820 2 22 O
0.73390885 0.16198817 0.33515582 1 23 Zn
0.92224240 0.16269813 0.35078950 2 24 O
0.47428583 0.16175620 0.28316193 1 25 Zn
0.99454796 0.82682639 0.28423848 1 26 Zn
0.49254880 0.82962902 0.28625973 1 27 Zn
0.99437679 0.49472753 0.28706231 1 28 Zn
0.49315637 0.49394306 0.28626892 1 29 Zn
0.99509936 0.16267743 0.28617966 1 30 Zn
0.18739089 0.16174230 0.28751274 2 31 O
0.68621797 0.83178525 0.29065842 2 32 O
0.18647471 0.82696924 0.28840235 2 33 O
0.68729433 0.49327525 0.29072424 2 34 O
0.18650377 0.49701819 0.28742906 2 35 O
0.66978561 0.16152283 0.27658787 2 36 O
0.23492307 0.99340557 0.25208570 1 37 Zn
0.42898804 0.99034912 0.25187532 2 38 O
0.73573519 0.66164034 0.25445092 1 39 Zn
0.93092038 0.65957217 0.25308879 2 40 O
0.24385690 0.66219830 0.25206421 1 41 Zn
0.43849159 0.66169712 0.25333034 2 42 O
0.74386802 0.33755977 0.25108094 1 43 Zn
0.93613872 0.32885731 0.25343561 2 44 O
0.23541588 0.32977705 0.25194225 1 45 Zn
0.42902920 0.33352098 0.25198078 2 46 O
0.74360938 0.98642699 0.25087632 1 47 Zn
0.93595685 0.99631749 0.25315280 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
0.79411473 0.18140742 0.41652486 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: 135
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4411 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5363 -92231.5550 -92231.5631 0.0250 -3.5154
Dipole moment in unit cell = 0.0000 0.0000 2.6566 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001280 Ry/Bohr/e
siesta: 2 -92231.6735 -92231.5036 -92231.5118 0.0595 -3.6132
Dipole moment in unit cell = 0.0000 0.0000 0.7362 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e
siesta: 3 -92231.5334 -92231.5513 -92231.5597 0.0214 -3.5184
Dipole moment in unit cell = 0.0000 0.0000 0.7331 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e
siesta: 4 -92231.5334 -92231.5514 -92231.5594 0.0214 -3.5183
Dipole moment in unit cell = 0.0000 0.0000 0.6754 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 5 -92231.5331 -92231.5397 -92231.5478 0.0092 -3.5027
Dipole moment in unit cell = 0.0000 0.0000 0.6078 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e
siesta: 6 -92231.5333 -92231.5392 -92231.5472 0.0083 -3.5011
Dipole moment in unit cell = 0.0000 0.0000 0.6846 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: 7 -92231.5325 -92231.5325 -92231.5406 0.0018 -3.5121
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: 8 -92231.5324 -92231.5324 -92231.5405 0.0014 -3.5118
Dipole moment in unit cell = 0.0000 0.0000 0.6535 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e
siesta: 9 -92231.5323 -92231.5317 -92231.5398 0.0005 -3.5111
Dipole moment in unit cell = 0.0000 0.0000 0.6557 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e
siesta: 10 -92231.5323 -92231.5317 -92231.5398 0.0005 -3.5112
Dipole moment in unit cell = 0.0000 0.0000 0.6569 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: 11 -92231.5323 -92231.5319 -92231.5399 0.0003 -3.5111
Dipole moment in unit cell = 0.0000 0.0000 0.6569 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5319
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.671452 -4.659983 -0.198257
----------------------------------------
Max 1.376976
Res 0.351776 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.142395 constrained
Stress-tensor-Voigt (kbar): -21.46 -29.43 -14.67 0.02 -0.59 1.10
(Free)E + p*V (eV/cell) -92190.0785
Target enthalpy (eV/cell) -92231.5399
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 0.471 0.208 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.177 0.229
2 11.215 0.474 0.207 1.979 1.980 1.973 1.983 1.972 0.007
0.004 0.002 0.002 0.008 0.230 0.172 0.223
3 11.360 0.570 0.188 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.213 0.233 0.254
4 11.195 0.485 0.196 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.154 0.214
5 11.246 0.455 0.228 1.977 1.977 1.972 1.973 1.968 0.009
0.005 0.003 0.005 0.008 0.235 0.193 0.237
6 11.226 0.502 0.203 1.974 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.239 0.161 0.214
13 11.214 0.375 0.223 1.983 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.218
15 11.227 0.406 0.213 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.208 0.379 0.220 1.981 1.975 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.213 0.411 0.203 1.981 1.976 1.977 1.982 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.224
21 11.204 0.371 0.223 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.003 0.005 0.243 0.241 0.212
23 11.213 0.370 0.285 1.985 1.977 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.209 0.233
25 11.193 0.374 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.209 0.387 0.216 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.231
27 11.210 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.403 0.206 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.228
29 11.207 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.207 0.374 0.227 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.200 0.382 0.215 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
39 11.228 0.435 0.189 1.983 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.208 0.404 0.203 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.195 0.368 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.193 0.374 0.219 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.196 0.369 0.227 1.980 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.332 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.346 0.233 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.341 0.237 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
52 11.175 0.339 0.237 1.981 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.176 0.337 0.239 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
61 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
63 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.230 0.229
65 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 0.228 0.227 0.229
67 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.777 1.882 -0.046 1.663 1.882 1.668 -0.080 -0.142 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.784 1.884 -0.047 1.704 1.863 1.651 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.738 1.827 -0.027 1.758 1.739 1.690 -0.102 -0.092 -0.081
0.007 0.005 0.003 0.006 0.004
10 6.786 1.873 -0.043 1.699 1.849 1.682 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.709 1.831 -0.025 1.749 1.724 1.666 -0.100 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.781 1.879 -0.045 1.709 1.856 1.646 -0.085 -0.136 -0.074
0.007 0.006 0.006 0.006 0.006
14 6.801 1.874 -0.049 1.729 1.719 1.797 -0.093 -0.098 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.817 1.870 -0.050 1.739 1.756 1.778 -0.099 -0.106 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.801 1.874 -0.050 1.718 1.743 1.782 -0.091 -0.101 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.790 1.873 -0.046 1.735 1.730 1.766 -0.097 -0.101 -0.102
0.008 0.006 0.005 0.007 0.006
22 6.810 1.875 -0.051 1.717 1.730 1.807 -0.091 -0.099 -0.114
0.009 0.007 0.006 0.008 0.006
24 6.761 1.884 -0.056 1.763 1.710 1.732 -0.105 -0.099 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.810 1.867 -0.046 1.766 1.746 1.756 -0.103 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.766 1.715 1.770 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.798 1.864 -0.043 1.762 1.741 1.749 -0.101 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.863 -0.043 1.764 1.724 1.767 -0.103 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.767 1.744 1.759 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.813 1.867 -0.047 1.780 1.711 1.775 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.804 1.859 -0.042 1.753 1.748 1.761 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.759 1.756 1.762 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.821 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.815 1.860 -0.044 1.755 1.758 1.763 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.830 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108
0.008 0.007 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 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.860 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.643 1.207 0.015 0.226 0.385 0.300 0.060 0.025 0.076
0.074 0.064 0.068 0.061 0.082
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 997 MB
siesta: ==============================
Begin CG move = 135
==============================
outcoor: Atomic coordinates (fractional):
1.00806989 0.66086547 0.37682323 1 1 Zn
0.50560610 0.66141731 0.37705335 1 2 Zn
1.00506323 0.31974651 0.39066890 1 3 Zn
0.49602641 0.32689681 0.37967490 1 4 Zn
1.00547515 0.99595260 0.37720815 1 5 Zn
0.52219068 0.99745508 0.37696623 1 6 Zn
0.68742823 0.66270977 0.38822355 2 7 O
0.18935292 0.66152047 0.38701357 2 8 O
0.68714104 0.30768469 0.38621157 2 9 O
0.18963160 0.32699261 0.38671973 2 10 O
0.70766335 1.02526994 0.39023142 2 11 O
0.18514037 0.99557484 0.38685978 2 12 O
0.23676706 0.16090251 0.35376533 1 13 Zn
0.43671469 0.15861700 0.35109702 2 14 O
0.74447466 0.82763510 0.35606608 1 15 Zn
0.93388667 0.82824842 0.35082698 2 16 O
0.24228879 0.82903312 0.35566225 1 17 Zn
0.43941198 0.83504486 0.35304613 2 18 O
0.74536366 0.49537033 0.35629895 1 19 Zn
0.93729829 0.48583211 0.35514775 2 20 O
0.23505214 0.49414816 0.35352885 1 21 Zn
0.43389636 0.49327586 0.35217282 2 22 O
0.73404518 0.16194875 0.33518188 1 23 Zn
0.92257256 0.16345391 0.35095922 2 24 O
0.47450564 0.16176095 0.28308058 1 25 Zn
0.99469920 0.82683413 0.28412232 1 26 Zn
0.49271715 0.82949950 0.28631031 1 27 Zn
0.99411698 0.49476925 0.28740844 1 28 Zn
0.49349955 0.49400312 0.28635350 1 29 Zn
0.99513515 0.16279716 0.28617310 1 30 Zn
0.18737082 0.16167193 0.28743602 2 31 O
0.68632512 0.83175517 0.29063021 2 32 O
0.18682405 0.82696685 0.28844695 2 33 O
0.68738667 0.49343344 0.29066906 2 34 O
0.18624969 0.49711257 0.28736709 2 35 O
0.66995902 0.16158022 0.27653700 2 36 O
0.23509827 0.99323314 0.25207758 1 37 Zn
0.42916006 0.99028609 0.25188244 2 38 O
0.73576234 0.66172646 0.25422722 1 39 Zn
0.93087873 0.65951884 0.25308176 2 40 O
0.24405775 0.66219098 0.25206189 1 41 Zn
0.43858982 0.66177089 0.25335167 2 42 O
0.74394486 0.33763416 0.25103790 1 43 Zn
0.93609076 0.32907957 0.25339048 2 44 O
0.23530677 0.32985484 0.25194476 1 45 Zn
0.42915147 0.33356307 0.25198563 2 46 O
0.74377680 0.98621275 0.25082990 1 47 Zn
0.93597088 0.99637880 0.25309520 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
0.79421452 0.18196912 0.41648799 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: 136
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.8248 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5373 -92231.5182 -92231.5263 0.0233 -3.5090
Dipole moment in unit cell = -0.0000 -0.0000 -0.8189 D
Electric field for dipole correction = 0.000000 0.000000 0.000395 Ry/Bohr/e
siesta: 2 -92231.6303 -92231.5244 -92231.5325 0.0488 -3.5369
Dipole moment in unit cell = 0.0000 0.0000 0.6456 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 3 -92231.5361 -92231.5206 -92231.5291 0.0205 -3.5060
Dipole moment in unit cell = 0.0000 0.0000 0.6283 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e
siesta: 4 -92231.5361 -92231.5211 -92231.5292 0.0197 -3.5062
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: 5 -92231.5363 -92231.5307 -92231.5388 0.0077 -3.5182
Dipole moment in unit cell = 0.0000 0.0000 0.5525 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e
siesta: 6 -92231.5363 -92231.5323 -92231.5404 0.0064 -3.5110
Dipole moment in unit cell = 0.0000 0.0000 0.6581 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: 7 -92231.5357 -92231.5343 -92231.5424 0.0010 -3.5097
Dipole moment in unit cell = 0.0000 0.0000 0.6770 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 8 -92231.5355 -92231.5345 -92231.5425 0.0008 -3.5103
Dipole moment in unit cell = 0.0000 0.0000 0.6678 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 9 -92231.5354 -92231.5349 -92231.5430 0.0004 -3.5101
Dipole moment in unit cell = 0.0000 0.0000 0.6699 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5351
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.566025 -4.859943 -0.418556
----------------------------------------
Max 1.376693
Res 0.350283 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.125532 constrained
Stress-tensor-Voigt (kbar): -21.29 -29.35 -14.69 0.02 -0.51 1.10
(Free)E + p*V (eV/cell) -92190.2219
Target enthalpy (eV/cell) -92231.5432
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 0.208 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.177 0.229
2 11.215 0.473 0.207 1.979 1.980 1.972 1.983 1.972 0.007
0.004 0.001 0.002 0.008 0.231 0.172 0.223
3 11.359 0.569 0.188 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.213 0.232 0.254
4 11.196 0.486 0.195 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.154 0.214
5 11.247 0.457 0.227 1.977 1.977 1.972 1.974 1.968 0.009
0.005 0.003 0.005 0.008 0.235 0.193 0.237
6 11.227 0.503 0.203 1.974 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.214
13 11.213 0.375 0.223 1.983 1.973 1.977 1.981 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.241 0.218
15 11.228 0.407 0.213 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.209 0.380 0.220 1.981 1.974 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.211 0.408 0.204 1.981 1.976 1.977 1.982 1.973 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.205 0.371 0.223 1.983 1.973 1.977 1.982 1.974 0.003
0.006 0.007 0.003 0.005 0.243 0.241 0.212
23 11.213 0.371 0.284 1.985 1.977 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.209 0.232
25 11.193 0.374 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.210 0.388 0.215 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.231
27 11.210 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.211 0.402 0.206 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.227
29 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.209 0.376 0.226 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.200 0.382 0.215 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
39 11.227 0.433 0.190 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.207 0.403 0.203 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.195 0.367 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.193 0.374 0.218 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.196 0.369 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.346 0.233 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.341 0.237 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
52 11.175 0.338 0.238 1.981 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.225
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.176 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
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 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.228 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.778 1.881 -0.046 1.664 1.883 1.669 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.784 1.884 -0.047 1.704 1.863 1.651 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.738 1.827 -0.027 1.757 1.740 1.690 -0.102 -0.092 -0.081
0.008 0.005 0.004 0.006 0.005
10 6.785 1.874 -0.043 1.699 1.848 1.681 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.709 1.832 -0.025 1.747 1.723 1.667 -0.100 -0.090 -0.071
0.007 0.005 0.004 0.005 0.005
12 6.780 1.880 -0.045 1.708 1.855 1.647 -0.085 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.729 1.718 1.797 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.817 1.870 -0.050 1.738 1.755 1.779 -0.099 -0.106 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.800 1.874 -0.050 1.717 1.742 1.783 -0.091 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.792 1.873 -0.047 1.737 1.729 1.769 -0.097 -0.101 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.808 1.874 -0.050 1.717 1.730 1.806 -0.091 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.760 1.884 -0.056 1.762 1.709 1.732 -0.105 -0.099 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.810 1.867 -0.046 1.766 1.747 1.756 -0.103 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.767 1.714 1.769 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.798 1.864 -0.043 1.762 1.740 1.750 -0.102 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.863 -0.043 1.765 1.724 1.766 -0.103 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.767 1.744 1.759 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.812 1.867 -0.047 1.779 1.711 1.774 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.804 1.859 -0.042 1.753 1.748 1.760 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.861 -0.044 1.760 1.755 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
48 6.815 1.860 -0.044 1.755 1.758 1.763 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.822 1.858 -0.044 1.764 1.744 1.780 -0.104 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.830 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108
0.008 0.007 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 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.860 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.646 1.211 0.015 0.226 0.387 0.299 0.060 0.025 0.075
0.074 0.064 0.068 0.061 0.082
mulliken: Qtot = 867.000
cgvc: Finished line minimization 53. Mean atomic displacement = 0.0096
* Maximum dynamic memory allocated = 999 MB
siesta: ==============================
Begin CG move = 136
==============================
outcoor: Atomic coordinates (fractional):
1.00881853 0.66030391 0.37668857 1 1 Zn
0.50565811 0.66136117 0.37701452 1 2 Zn
1.00507128 0.31773859 0.39059275 1 3 Zn
0.49619705 0.32688666 0.37968064 1 4 Zn
1.00543161 0.99567492 0.37716766 1 5 Zn
0.52283715 0.99793565 0.37691692 1 6 Zn
0.68686794 0.66245136 0.38834140 2 7 O
0.19012484 0.66164578 0.38699327 2 8 O
0.68708829 0.30731164 0.38643898 2 9 O
0.18950086 0.32677974 0.38682888 2 10 O
0.70768192 1.02487556 0.39038890 2 11 O
0.18536468 0.99507327 0.38677625 2 12 O
0.23672924 0.16063892 0.35405020 1 13 Zn
0.43665534 0.15869846 0.35121590 2 14 O
0.74438814 0.82752408 0.35616390 1 15 Zn
0.93371112 0.82790884 0.35088837 2 16 O
0.24452121 0.82892240 0.35568421 1 17 Zn
0.44028138 0.83512831 0.35300080 2 18 O
0.74515573 0.49533692 0.35638292 1 19 Zn
0.93757362 0.48488979 0.35508986 2 20 O
0.23484872 0.49415573 0.35368164 1 21 Zn
0.43371414 0.49353181 0.35208260 2 22 O
0.73412868 0.16186125 0.33528579 1 23 Zn
0.92227226 0.16251937 0.35067211 2 24 O
0.47474477 0.16179063 0.28311289 1 25 Zn
0.99460922 0.82686744 0.28436585 1 26 Zn
0.49263189 0.82933406 0.28623341 1 27 Zn
0.99387205 0.49477728 0.28695816 1 28 Zn
0.49355936 0.49399496 0.28621978 1 29 Zn
0.99516143 0.16268939 0.28625701 1 30 Zn
0.18750516 0.16177222 0.28755886 2 31 O
0.68611459 0.83193846 0.29074592 2 32 O
0.18688684 0.82695070 0.28844939 2 33 O
0.68696768 0.49311685 0.29078196 2 34 O
0.18651392 0.49694987 0.28740007 2 35 O
0.66950394 0.16164449 0.27648775 2 36 O
0.23503879 0.99323615 0.25207844 1 37 Zn
0.42906516 0.99049667 0.25188450 2 38 O
0.73569910 0.66170704 0.25453705 1 39 Zn
0.93077713 0.65975861 0.25305554 2 40 O
0.24399249 0.66224873 0.25208153 1 41 Zn
0.43854115 0.66170207 0.25336583 2 42 O
0.74407912 0.33771528 0.25102446 1 43 Zn
0.93601528 0.32879853 0.25331972 2 44 O
0.23507930 0.32966708 0.25196382 1 45 Zn
0.42929711 0.33345624 0.25199486 2 46 O
0.74375601 0.98619143 0.25084874 1 47 Zn
0.93575727 0.99613378 0.25308457 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
0.79398491 0.18132103 0.41657527 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: 137
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.6141 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000296 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5407 -92231.5229 -92231.5310 0.0223 -3.5121
Dipole moment in unit cell = 0.0000 0.0000 1.2934 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000623 Ry/Bohr/e
siesta: 2 -92231.5590 -92231.5329 -92231.5410 0.0279 -3.5234
Dipole moment in unit cell = 0.0000 0.0000 0.7700 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e
siesta: 3 -92231.5393 -92231.5266 -92231.5345 0.0179 -3.5127
Dipole moment in unit cell = 0.0000 0.0000 0.7130 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 4 -92231.5391 -92231.5284 -92231.5365 0.0151 -3.5100
Dipole moment in unit cell = 0.0000 0.0000 0.6501 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e
siesta: 5 -92231.5398 -92231.5342 -92231.5423 0.0061 -3.5039
Dipole moment in unit cell = 0.0000 0.0000 0.6985 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e
siesta: 6 -92231.5390 -92231.5372 -92231.5453 0.0015 -3.5103
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: 7 -92231.5391 -92231.5375 -92231.5455 0.0016 -3.5104
Dipole moment in unit cell = 0.0000 0.0000 0.6840 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: 8 -92231.5388 -92231.5382 -92231.5463 0.0004 -3.5094
Dipole moment in unit cell = 0.0000 0.0000 0.6826 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5383
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.583296 -4.544265 -0.199780
----------------------------------------
Max 1.377409
Res 0.351004 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.162827 constrained
Stress-tensor-Voigt (kbar): -21.49 -29.31 -14.56 0.02 -0.60 1.18
(Free)E + p*V (eV/cell) -92190.2106
Target enthalpy (eV/cell) -92231.5464
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 0.473 0.207 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.176 0.229
2 11.213 0.471 0.208 1.979 1.980 1.972 1.982 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.173 0.223
3 11.360 0.569 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.213 0.233 0.254
4 11.197 0.487 0.195 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.214
5 11.247 0.457 0.227 1.977 1.977 1.973 1.974 1.968 0.009
0.005 0.003 0.005 0.008 0.235 0.193 0.237
6 11.226 0.501 0.204 1.974 1.981 1.974 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.239 0.161 0.214
13 11.214 0.374 0.224 1.983 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.244 0.242 0.218
15 11.228 0.407 0.213 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.208 0.380 0.219 1.981 1.975 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.213 0.411 0.203 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.224
21 11.204 0.371 0.223 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.003 0.005 0.243 0.241 0.212
23 11.214 0.371 0.285 1.985 1.977 1.961 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.233
25 11.192 0.372 0.225 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.209 0.389 0.215 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.231
27 11.209 0.391 0.217 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.213 0.404 0.205 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.228
29 11.206 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.225
30 11.208 0.375 0.226 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.200 0.383 0.214 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
39 11.229 0.436 0.189 1.983 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.208 0.404 0.203 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.195 0.367 0.228 1.981 1.977 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.193 0.375 0.218 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.197 0.370 0.227 1.980 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.176 0.346 0.233 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.341 0.236 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
52 11.175 0.338 0.238 1.981 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.176 0.337 0.239 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 11.153 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 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.230 0.229
65 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 0.228 0.227 0.229
67 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 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 0.168 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.778 1.881 -0.046 1.664 1.882 1.669 -0.081 -0.142 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.784 1.884 -0.047 1.704 1.864 1.650 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.738 1.827 -0.027 1.757 1.740 1.690 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.785 1.873 -0.043 1.698 1.849 1.681 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.710 1.832 -0.025 1.748 1.724 1.667 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.780 1.879 -0.044 1.708 1.857 1.646 -0.085 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.729 1.718 1.796 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.817 1.870 -0.050 1.739 1.756 1.778 -0.099 -0.106 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.803 1.874 -0.050 1.719 1.744 1.783 -0.091 -0.101 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.788 1.873 -0.046 1.733 1.728 1.766 -0.096 -0.100 -0.102
0.008 0.006 0.005 0.007 0.006
22 6.807 1.874 -0.050 1.716 1.730 1.806 -0.091 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.763 1.884 -0.056 1.764 1.711 1.732 -0.105 -0.099 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.809 1.867 -0.046 1.765 1.746 1.756 -0.103 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.767 1.714 1.770 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.797 1.864 -0.043 1.761 1.741 1.748 -0.101 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.766 1.743 1.759 -0.103 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.867 -0.047 1.780 1.711 1.773 -0.111 -0.089 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.804 1.859 -0.042 1.753 1.748 1.760 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.813 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.814 1.860 -0.044 1.756 1.758 1.762 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.744 1.779 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108
0.008 0.007 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 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 1.642 -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 1.643 -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 1.874 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 2.645 1.210 0.015 0.226 0.383 0.300 0.060 0.025 0.076
0.074 0.064 0.068 0.060 0.082
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 1000 MB
siesta: ==============================
Begin CG move = 137
==============================
outcoor: Atomic coordinates (fractional):
1.00853465 0.66051685 0.37673963 1 1 Zn
0.50563839 0.66138245 0.37702924 1 2 Zn
1.00506823 0.31849999 0.39062163 1 3 Zn
0.49613235 0.32689051 0.37967846 1 4 Zn
1.00544812 0.99578022 0.37718301 1 5 Zn
0.52259201 0.99775341 0.37693562 1 6 Zn
0.68708041 0.66254935 0.38829671 2 7 O
0.18983213 0.66159826 0.38700097 2 8 O
0.68710829 0.30745310 0.38635275 2 9 O
0.18955043 0.32686046 0.38678749 2 10 O
0.70767488 1.02502511 0.39032918 2 11 O
0.18527962 0.99526347 0.38680792 2 12 O
0.23674358 0.16073887 0.35394218 1 13 Zn
0.43667785 0.15866757 0.35117082 2 14 O
0.74442095 0.82756618 0.35612681 1 15 Zn
0.93377769 0.82803761 0.35086509 2 16 O
0.24367468 0.82896438 0.35567588 1 17 Zn
0.43995170 0.83509667 0.35301799 2 18 O
0.74523458 0.49534958 0.35635108 1 19 Zn
0.93746921 0.48524712 0.35511181 2 20 O
0.23492585 0.49415286 0.35362370 1 21 Zn
0.43378324 0.49343475 0.35211681 2 22 O
0.73409702 0.16189443 0.33524639 1 23 Zn
0.92238614 0.16287375 0.35078098 2 24 O
0.47465409 0.16177938 0.28310064 1 25 Zn
0.99464334 0.82685481 0.28427351 1 26 Zn
0.49266422 0.82939680 0.28626257 1 27 Zn
0.99396493 0.49477423 0.28712891 1 28 Zn
0.49353668 0.49399806 0.28627049 1 29 Zn
0.99515146 0.16273025 0.28622519 1 30 Zn
0.18745422 0.16173419 0.28751228 2 31 O
0.68619442 0.83186896 0.29070204 2 32 O
0.18686303 0.82695682 0.28844847 2 33 O
0.68712656 0.49323690 0.29073915 2 34 O
0.18641372 0.49701156 0.28738756 2 35 O
0.66967651 0.16162012 0.27650643 2 36 O
0.23506135 0.99323501 0.25207811 1 37 Zn
0.42910114 0.99041682 0.25188372 2 38 O
0.73572308 0.66171440 0.25441957 1 39 Zn
0.93081565 0.65966769 0.25306548 2 40 O
0.24401723 0.66222683 0.25207408 1 41 Zn
0.43855961 0.66172817 0.25336046 2 42 O
0.74402821 0.33768452 0.25102956 1 43 Zn
0.93604391 0.32890510 0.25334655 2 44 O
0.23516555 0.32973828 0.25195659 1 45 Zn
0.42924188 0.33349675 0.25199136 2 46 O
0.74376389 0.98619952 0.25084160 1 47 Zn
0.93583827 0.99622669 0.25308860 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
0.79407198 0.18156679 0.41654217 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: 138
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.7078 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5401 -92231.5446 -92231.5527 0.0127 -3.5088
Dipole moment in unit cell = 0.0000 0.0000 0.3843 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000185 Ry/Bohr/e
siesta: 2 -92231.5448 -92231.5395 -92231.5476 0.0119 -3.5088
Dipole moment in unit cell = 0.0000 0.0000 0.6560 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e
siesta: 3 -92231.5400 -92231.5438 -92231.5520 0.0104 -3.5086
Dipole moment in unit cell = 0.0000 0.0000 0.6594 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 4 -92231.5400 -92231.5426 -92231.5507 0.0070 -3.5101
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: 5 -92231.5400 -92231.5412 -92231.5493 0.0037 -3.5120
Dipole moment in unit cell = 0.0000 0.0000 0.6779 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: 6 -92231.5400 -92231.5402 -92231.5483 0.0009 -3.5094
Dipole moment in unit cell = 0.0000 0.0000 0.6735 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e
siesta: 7 -92231.5400 -92231.5402 -92231.5482 0.0008 -3.5093
Dipole moment in unit cell = 0.0000 0.0000 0.6767 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 8 -92231.5400 -92231.5399 -92231.5480 0.0002 -3.5098
Dipole moment in unit cell = 0.0000 0.0000 0.6766 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5400
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.668736 -4.686873 -0.282832
----------------------------------------
Max 1.377067
Res 0.350324 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.122718 constrained
Stress-tensor-Voigt (kbar): -21.38 -29.34 -14.60 0.02 -0.57 1.15
(Free)E + p*V (eV/cell) -92190.2394
Target enthalpy (eV/cell) -92231.5480
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 0.472 0.207 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.177 0.229
2 11.214 0.472 0.208 1.979 1.980 1.972 1.982 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.173 0.223
3 11.360 0.569 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.213 0.233 0.254
4 11.197 0.487 0.195 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.154 0.214
5 11.247 0.457 0.227 1.977 1.977 1.973 1.974 1.968 0.009
0.005 0.003 0.005 0.008 0.235 0.193 0.237
6 11.226 0.502 0.204 1.974 1.981 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.214
13 11.213 0.374 0.224 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.244 0.242 0.218
15 11.228 0.407 0.213 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.230
17 11.208 0.380 0.219 1.981 1.975 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.212 0.410 0.203 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.224
21 11.204 0.371 0.223 1.983 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.003 0.005 0.243 0.241 0.212
23 11.214 0.371 0.284 1.985 1.977 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.209 0.233
25 11.192 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.210 0.389 0.215 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.231
27 11.209 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.403 0.205 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.228
29 11.207 0.390 0.217 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.208 0.375 0.226 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.200 0.383 0.215 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
39 11.228 0.435 0.189 1.983 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.207 0.404 0.203 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.195 0.367 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.193 0.375 0.218 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.197 0.369 0.227 1.980 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.346 0.233 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.341 0.236 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
52 11.175 0.338 0.238 1.981 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.176 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
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 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.230 0.229
65 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 0.228 0.227 0.229
67 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.778 1.881 -0.046 1.664 1.882 1.669 -0.081 -0.142 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.785 1.884 -0.047 1.704 1.864 1.651 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.738 1.827 -0.027 1.757 1.740 1.690 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.785 1.873 -0.043 1.699 1.849 1.681 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.710 1.832 -0.025 1.748 1.724 1.667 -0.100 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.780 1.879 -0.045 1.708 1.856 1.646 -0.085 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.729 1.718 1.797 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.817 1.870 -0.050 1.738 1.755 1.779 -0.099 -0.106 -0.106
0.008 0.006 0.005 0.008 0.007
18 6.802 1.874 -0.050 1.718 1.743 1.783 -0.091 -0.101 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.790 1.873 -0.046 1.734 1.728 1.767 -0.096 -0.101 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.807 1.874 -0.050 1.716 1.730 1.806 -0.091 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.762 1.884 -0.056 1.763 1.710 1.732 -0.105 -0.099 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.809 1.867 -0.046 1.766 1.746 1.756 -0.103 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.767 1.714 1.770 -0.104 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.798 1.864 -0.043 1.761 1.740 1.749 -0.101 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.766 1.743 1.759 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.811 1.867 -0.047 1.779 1.711 1.774 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.804 1.859 -0.042 1.753 1.748 1.760 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.813 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.814 1.860 -0.044 1.756 1.758 1.763 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108
0.008 0.007 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 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110
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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.645 1.210 0.015 0.226 0.385 0.300 0.060 0.025 0.076
0.074 0.064 0.068 0.060 0.082
mulliken: Qtot = 867.000
cgvc: Finished line minimization 54. Mean atomic displacement = 0.0060
* Maximum dynamic memory allocated = 1000 MB
siesta: ==============================
Begin CG move = 138
==============================
outcoor: Atomic coordinates (fractional):
1.00910838 0.65999983 0.37676671 1 1 Zn
0.50571118 0.66170315 0.37703228 1 2 Zn
1.00486015 0.31850328 0.39061496 1 3 Zn
0.49620744 0.32689358 0.37978646 1 4 Zn
1.00574738 0.99557157 0.37716907 1 5 Zn
0.52293111 0.99800923 0.37695217 1 6 Zn
0.68710664 0.66230367 0.38829047 2 7 O
0.19031968 0.66173490 0.38699111 2 8 O
0.68727720 0.30786539 0.38641720 2 9 O
0.18954910 0.32701286 0.38692299 2 10 O
0.70782499 1.02469432 0.39037677 2 11 O
0.18557219 0.99531175 0.38682883 2 12 O
0.23656852 0.16086114 0.35419822 1 13 Zn
0.43664463 0.15841590 0.35117643 2 14 O
0.74453770 0.82745225 0.35618519 1 15 Zn
0.93417269 0.82757763 0.35088776 2 16 O
0.24427600 0.82891067 0.35577024 1 17 Zn
0.44121539 0.83502814 0.35299346 2 18 O
0.74531422 0.49520068 0.35634457 1 19 Zn
0.93775369 0.48453301 0.35500297 2 20 O
0.23483280 0.49411857 0.35363811 1 21 Zn
0.43370691 0.49343239 0.35224825 2 22 O
0.73402932 0.16181087 0.33514279 1 23 Zn
0.92248803 0.16267159 0.35061915 2 24 O
0.47487903 0.16181821 0.28304032 1 25 Zn
0.99484926 0.82698882 0.28450487 1 26 Zn
0.49274927 0.82923691 0.28624409 1 27 Zn
0.99388412 0.49479419 0.28717786 1 28 Zn
0.49384227 0.49401606 0.28633439 1 29 Zn
0.99534873 0.16264327 0.28620404 1 30 Zn
0.18752623 0.16163507 0.28759249 2 31 O
0.68612584 0.83205008 0.29082149 2 32 O
0.18738356 0.82694739 0.28855279 2 33 O
0.68694828 0.49306989 0.29081372 2 34 O
0.18616157 0.49698419 0.28735355 2 35 O
0.66974423 0.16177725 0.27654041 2 36 O
0.23521849 0.99309305 0.25210811 1 37 Zn
0.42921951 0.99049249 0.25190326 2 38 O
0.73564540 0.66184670 0.25442393 1 39 Zn
0.93055022 0.65998769 0.25302562 2 40 O
0.24418809 0.66218160 0.25209576 1 41 Zn
0.43860131 0.66180550 0.25336870 2 42 O
0.74405865 0.33777814 0.25096518 1 43 Zn
0.93590410 0.32873606 0.25318373 2 44 O
0.23507514 0.32966777 0.25199369 1 45 Zn
0.42942489 0.33338633 0.25197785 2 46 O
0.74387756 0.98595010 0.25080924 1 47 Zn
0.93573696 0.99606062 0.25303132 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
0.79390279 0.18144834 0.41667924 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: 139
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.8143 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5460 -92231.4974 -92231.5054 0.0344 -3.5090
Dipole moment in unit cell = -0.0000 -0.0000 -0.3709 D
Electric field for dipole correction = 0.000000 0.000000 0.000179 Ry/Bohr/e
siesta: 2 -92231.5932 -92231.5397 -92231.5478 0.0277 -3.5107
Dipole moment in unit cell = 0.0000 0.0000 0.6260 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e
siesta: 3 -92231.5455 -92231.5060 -92231.5145 0.0285 -3.5050
Dipole moment in unit cell = 0.0000 0.0000 0.5767 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e
siesta: 4 -92231.5456 -92231.5116 -92231.5197 0.0243 -3.5050
Dipole moment in unit cell = 0.0000 0.0000 0.6829 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: 5 -92231.5455 -92231.5391 -92231.5472 0.0034 -3.5134
Dipole moment in unit cell = 0.0000 0.0000 0.6254 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e
siesta: 6 -92231.5453 -92231.5400 -92231.5480 0.0029 -3.5095
Dipole moment in unit cell = 0.0000 0.0000 0.7007 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e
siesta: 7 -92231.5449 -92231.5435 -92231.5516 0.0008 -3.5071
Dipole moment in unit cell = 0.0000 0.0000 0.7147 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 8 -92231.5449 -92231.5437 -92231.5517 0.0008 -3.5078
Dipole moment in unit cell = 0.0000 0.0000 0.7021 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e
siesta: 9 -92231.5448 -92231.5442 -92231.5523 0.0003 -3.5084
Dipole moment in unit cell = 0.0000 0.0000 0.7024 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5445
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.418295 -4.666963 -0.224351
----------------------------------------
Max 1.376719
Res 0.350341 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.104334 constrained
Stress-tensor-Voigt (kbar): -21.47 -29.17 -14.58 0.07 -0.47 1.21
(Free)E + p*V (eV/cell) -92190.3034
Target enthalpy (eV/cell) -92231.5525
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 0.473 0.207 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.176 0.229
2 11.212 0.470 0.208 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.173 0.223
3 11.360 0.568 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.213 0.233 0.254
4 11.198 0.489 0.194 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.214
5 11.248 0.458 0.226 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.235 0.193 0.237
6 11.225 0.500 0.204 1.974 1.980 1.974 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.214
13 11.213 0.374 0.224 1.983 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.218
15 11.227 0.408 0.213 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.229
17 11.208 0.380 0.219 1.981 1.975 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.212 0.409 0.203 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.205 0.371 0.223 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.003 0.005 0.243 0.241 0.212
23 11.214 0.372 0.284 1.985 1.978 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.209 0.233
25 11.191 0.372 0.225 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.211 0.390 0.214 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.231
27 11.207 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.213 0.404 0.205 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.228
29 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.209 0.376 0.226 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.201 0.383 0.214 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.225
39 11.230 0.436 0.189 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.208 0.404 0.203 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.194 0.367 0.228 1.981 1.977 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.194 0.376 0.217 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.197 0.370 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.176 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 0.224
51 11.177 0.341 0.237 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
52 11.174 0.337 0.238 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
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.175 0.336 0.239 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 11.153 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 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.338 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 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 0.168 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.881 -0.046 1.664 1.883 1.669 -0.081 -0.142 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.785 1.884 -0.047 1.704 1.864 1.650 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.737 1.827 -0.026 1.756 1.740 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.785 1.874 -0.043 1.698 1.849 1.681 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.710 1.832 -0.025 1.747 1.725 1.667 -0.100 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.781 1.879 -0.045 1.708 1.857 1.646 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.874 -0.049 1.728 1.718 1.796 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.817 1.870 -0.050 1.738 1.755 1.779 -0.099 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
18 6.804 1.874 -0.050 1.718 1.743 1.785 -0.091 -0.101 -0.110
0.008 0.007 0.005 0.008 0.007
20 6.790 1.873 -0.047 1.735 1.728 1.768 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.807 1.874 -0.050 1.715 1.730 1.805 -0.091 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.761 1.883 -0.056 1.763 1.710 1.732 -0.105 -0.099 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.809 1.867 -0.046 1.765 1.746 1.755 -0.103 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.767 1.714 1.770 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.797 1.864 -0.043 1.761 1.740 1.749 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.044 1.766 1.725 1.765 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.766 1.744 1.759 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.812 1.867 -0.047 1.780 1.710 1.774 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.803 1.859 -0.041 1.753 1.748 1.759 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.813 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.861 -0.044 1.760 1.755 1.761 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.814 1.860 -0.044 1.757 1.757 1.762 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.771 1.759 1.778 -0.106 -0.106 -0.109
0.008 0.007 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 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.647 1.213 0.015 0.226 0.385 0.300 0.060 0.024 0.075
0.073 0.064 0.068 0.060 0.082
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 1001 MB
siesta: ==============================
Begin CG move = 139
==============================
outcoor: Atomic coordinates (fractional):
1.01002634 0.65917260 0.37681003 1 1 Zn
0.50582765 0.66221627 0.37703714 1 2 Zn
1.00452724 0.31850853 0.39060430 1 3 Zn
0.49632759 0.32689850 0.37995926 1 4 Zn
1.00622618 0.99523772 0.37714676 1 5 Zn
0.52347366 0.99841855 0.37697866 1 6 Zn
0.68714861 0.66191059 0.38828049 2 7 O
0.19109976 0.66195352 0.38697533 2 8 O
0.68754745 0.30852505 0.38652032 2 9 O
0.18954697 0.32725669 0.38713979 2 10 O
0.70806518 1.02416505 0.39045290 2 11 O
0.18604031 0.99538900 0.38686228 2 12 O
0.23628842 0.16105676 0.35460789 1 13 Zn
0.43659148 0.15801323 0.35118540 2 14 O
0.74472449 0.82726996 0.35627861 1 15 Zn
0.93480468 0.82684166 0.35092403 2 16 O
0.24523812 0.82882473 0.35592121 1 17 Zn
0.44323728 0.83491849 0.35295421 2 18 O
0.74544163 0.49496243 0.35633416 1 19 Zn
0.93820884 0.48339044 0.35482883 2 20 O
0.23468392 0.49406372 0.35366118 1 21 Zn
0.43358480 0.49342860 0.35245854 2 22 O
0.73392100 0.16167718 0.33497703 1 23 Zn
0.92265106 0.16234814 0.35036023 2 24 O
0.47523892 0.16188034 0.28294381 1 25 Zn
0.99517873 0.82720322 0.28487505 1 26 Zn
0.49288534 0.82898109 0.28621453 1 27 Zn
0.99375482 0.49482612 0.28725618 1 28 Zn
0.49433120 0.49404486 0.28643663 1 29 Zn
0.99566436 0.16250409 0.28617021 1 30 Zn
0.18764144 0.16147648 0.28772083 2 31 O
0.68601611 0.83233988 0.29101260 2 32 O
0.18821641 0.82693230 0.28871972 2 33 O
0.68666303 0.49280268 0.29093303 2 34 O
0.18575812 0.49694038 0.28729912 2 35 O
0.66985257 0.16202865 0.27659479 2 36 O
0.23546991 0.99286593 0.25215610 1 37 Zn
0.42940889 0.99061356 0.25193453 2 38 O
0.73552111 0.66205837 0.25443091 1 39 Zn
0.93012553 0.66049969 0.25296183 2 40 O
0.24446146 0.66210922 0.25213045 1 41 Zn
0.43866803 0.66192924 0.25338188 2 42 O
0.74410736 0.33792792 0.25086217 1 43 Zn
0.93568040 0.32846560 0.25292321 2 44 O
0.23493047 0.32955497 0.25205304 1 45 Zn
0.42971771 0.33320967 0.25195623 2 46 O
0.74405943 0.98555105 0.25075747 1 47 Zn
0.93557487 0.99579491 0.25293967 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
0.79363209 0.18125884 0.41689855 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: 140
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.9365 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 -92231.5401 -92231.4664 -92231.4744 0.0251 -3.5087
Dipole moment in unit cell = -0.0000 -0.0000 -1.1512 D
Electric field for dipole correction = 0.000000 0.000000 0.000555 Ry/Bohr/e
siesta: 2 -92231.6864 -92231.5191 -92231.5271 0.0424 -3.5470
Dipole moment in unit cell = 0.0000 0.0000 0.7069 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e
siesta: 3 -92231.5380 -92231.4753 -92231.4839 0.0222 -3.5028
Dipole moment in unit cell = 0.0000 0.0000 0.6800 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 4 -92231.5381 -92231.4776 -92231.4857 0.0214 -3.5025
Dipole moment in unit cell = 0.0000 0.0000 0.7354 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 5 -92231.5378 -92231.5213 -92231.5294 0.0052 -3.5135
Dipole moment in unit cell = 0.0000 0.0000 0.6950 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e
siesta: 6 -92231.5378 -92231.5215 -92231.5296 0.0051 -3.5119
Dipole moment in unit cell = 0.0000 0.0000 0.7249 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000349 Ry/Bohr/e
siesta: 7 -92231.5369 -92231.5336 -92231.5417 0.0011 -3.5042
Dipole moment in unit cell = 0.0000 0.0000 0.7305 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e
siesta: 8 -92231.5369 -92231.5337 -92231.5418 0.0010 -3.5042
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: 9 -92231.5367 -92231.5357 -92231.5438 0.0004 -3.5064
Dipole moment in unit cell = 0.0000 0.0000 0.7391 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000356 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5358
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.123302 -4.551771 -0.107273
----------------------------------------
Max 1.377720
Res 0.353586 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.334492 constrained
Stress-tensor-Voigt (kbar): -21.49 -28.85 -14.53 0.10 -0.31 1.34
(Free)E + p*V (eV/cell) -92190.5118
Target enthalpy (eV/cell) -92231.5439
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 0.475 0.206 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.176 0.228
2 11.210 0.467 0.209 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.173 0.224
3 11.360 0.567 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.233 0.254
4 11.201 0.492 0.193 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.214
5 11.249 0.460 0.225 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.235 0.192 0.237
6 11.224 0.496 0.206 1.974 1.980 1.974 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.162 0.215
13 11.213 0.373 0.225 1.983 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.218
15 11.227 0.408 0.212 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.228
17 11.209 0.382 0.219 1.981 1.975 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.212
19 11.211 0.408 0.204 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.205 0.371 0.223 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.003 0.005 0.242 0.241 0.213
23 11.215 0.374 0.283 1.985 1.978 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.216 0.209 0.233
25 11.190 0.370 0.225 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.213 0.393 0.212 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.231
27 11.205 0.385 0.219 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.224 0.225
28 11.214 0.407 0.204 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.227 0.228
29 11.209 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.210 0.377 0.225 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.201 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.225
39 11.232 0.438 0.188 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.228
41 11.208 0.405 0.203 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.194 0.365 0.229 1.981 1.977 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.195 0.379 0.216 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.197 0.370 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.176 0.347 0.232 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 11.177 0.341 0.237 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
52 11.173 0.335 0.239 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 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.175 0.336 0.239 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 11.153 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 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 11.193 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 0.338 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 11.210 0.481 0.191 1.981 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 11.210 0.481 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 11.210 0.481 0.191 1.981 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 6.780 1.881 -0.046 1.665 1.884 1.670 -0.081 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.786 1.883 -0.047 1.705 1.865 1.650 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.735 1.826 -0.026 1.754 1.740 1.688 -0.101 -0.092 -0.080
0.007 0.005 0.004 0.006 0.005
10 6.784 1.874 -0.043 1.697 1.849 1.681 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.710 1.831 -0.025 1.746 1.725 1.666 -0.100 -0.091 -0.070
0.007 0.006 0.004 0.005 0.005
12 6.782 1.879 -0.045 1.707 1.859 1.646 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.797 1.874 -0.048 1.728 1.717 1.794 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.006
16 6.816 1.870 -0.050 1.738 1.754 1.780 -0.099 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
18 6.806 1.874 -0.051 1.718 1.743 1.789 -0.091 -0.101 -0.111
0.008 0.007 0.005 0.008 0.007
20 6.790 1.873 -0.047 1.735 1.726 1.770 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.805 1.874 -0.050 1.714 1.730 1.804 -0.090 -0.099 -0.113
0.009 0.006 0.005 0.008 0.006
24 6.760 1.883 -0.056 1.763 1.709 1.731 -0.105 -0.098 -0.100
0.007 0.006 0.007 0.007 0.006
31 6.807 1.867 -0.046 1.764 1.746 1.754 -0.103 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.767 1.714 1.771 -0.105 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.796 1.864 -0.043 1.761 1.739 1.748 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.044 1.767 1.725 1.764 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.766 1.744 1.758 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.812 1.868 -0.047 1.782 1.709 1.774 -0.112 -0.088 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.754 1.746 1.757 -0.101 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.813 1.862 -0.044 1.756 1.748 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.861 -0.044 1.761 1.755 1.760 -0.102 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.752 1.749 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.814 1.860 -0.044 1.758 1.757 1.760 -0.102 -0.106 -0.104
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 6.821 1.858 -0.044 1.763 1.743 1.780 -0.104 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 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 1.766 1.779 1.774 -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 1.812 -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 -0.052 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 1.644 -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 -0.037 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 2.649 1.218 0.015 0.226 0.385 0.301 0.060 0.023 0.074
0.073 0.064 0.068 0.060 0.082
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 1002 MB
siesta: ==============================
Begin CG move = 140
==============================
outcoor: Atomic coordinates (fractional):
1.00919496 0.65992181 0.37677079 1 1 Zn
0.50572216 0.66175155 0.37703274 1 2 Zn
1.00482875 0.31850378 0.39061396 1 3 Zn
0.49621877 0.32689404 0.37980276 1 4 Zn
1.00579254 0.99554008 0.37716697 1 5 Zn
0.52298228 0.99804784 0.37695467 1 6 Zn
0.68711060 0.66226660 0.38828953 2 7 O
0.19039326 0.66175552 0.38698962 2 8 O
0.68730269 0.30792761 0.38642692 2 9 O
0.18954890 0.32703585 0.38694344 2 10 O
0.70784765 1.02464439 0.39038395 2 11 O
0.18561635 0.99531904 0.38683199 2 12 O
0.23654210 0.16087959 0.35423686 1 13 Zn
0.43663961 0.15837792 0.35117727 2 14 O
0.74455532 0.82743505 0.35619400 1 15 Zn
0.93423230 0.82750821 0.35089118 2 16 O
0.24436675 0.82890257 0.35578448 1 17 Zn
0.44140609 0.83501779 0.35298976 2 18 O
0.74532623 0.49517820 0.35634359 1 19 Zn
0.93779662 0.48442524 0.35498655 2 20 O
0.23481876 0.49411340 0.35364029 1 21 Zn
0.43369540 0.49343203 0.35226808 2 22 O
0.73401910 0.16179826 0.33512715 1 23 Zn
0.92250341 0.16264108 0.35059473 2 24 O
0.47491297 0.16182407 0.28303122 1 25 Zn
0.99488034 0.82700904 0.28453978 1 26 Zn
0.49276210 0.82921278 0.28624130 1 27 Zn
0.99387192 0.49479720 0.28718524 1 28 Zn
0.49388838 0.49401878 0.28634403 1 29 Zn
0.99537850 0.16263014 0.28620085 1 30 Zn
0.18753709 0.16162011 0.28760459 2 31 O
0.68611549 0.83207742 0.29083952 2 32 O
0.18746212 0.82694597 0.28856854 2 33 O
0.68692137 0.49304469 0.29082497 2 34 O
0.18612351 0.49698005 0.28734841 2 35 O
0.66975444 0.16180096 0.27654554 2 36 O
0.23524220 0.99307163 0.25211263 1 37 Zn
0.42923737 0.99050391 0.25190621 2 38 O
0.73563368 0.66186666 0.25442459 1 39 Zn
0.93051016 0.66003598 0.25301960 2 40 O
0.24421387 0.66217477 0.25209903 1 41 Zn
0.43860760 0.66181717 0.25336994 2 42 O
0.74406325 0.33779226 0.25095546 1 43 Zn
0.93588300 0.32871055 0.25315915 2 44 O
0.23506149 0.32965713 0.25199928 1 45 Zn
0.42945251 0.33336967 0.25197581 2 46 O
0.74389471 0.98591246 0.25080436 1 47 Zn
0.93572167 0.99603556 0.25302268 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
0.79387726 0.18143047 0.41669992 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: 141
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.5442 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000262 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5480 -92231.6059 -92231.6140 0.0319 -3.5083
Dipole moment in unit cell = 0.0000 0.0000 2.2364 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001078 Ry/Bohr/e
siesta: 2 -92231.6257 -92231.5274 -92231.5356 0.0415 -3.5874
Dipole moment in unit cell = 0.0000 0.0000 0.8749 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e
siesta: 3 -92231.5464 -92231.5923 -92231.6004 0.0250 -3.5155
Dipole moment in unit cell = 0.0000 0.0000 0.9021 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e
siesta: 4 -92231.5468 -92231.5918 -92231.5998 0.0248 -3.5165
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: 5 -92231.5462 -92231.5511 -92231.5591 0.0042 -3.5024
Dipole moment in unit cell = 0.0000 0.0000 0.6644 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 6 -92231.5461 -92231.5499 -92231.5580 0.0051 -3.5005
Dipole moment in unit cell = 0.0000 0.0000 0.7145 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 7 -92231.5451 -92231.5445 -92231.5526 0.0010 -3.5103
Dipole moment in unit cell = 0.0000 0.0000 0.7084 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e
siesta: 8 -92231.5452 -92231.5445 -92231.5526 0.0010 -3.5104
Dipole moment in unit cell = 0.0000 0.0000 0.6993 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e
siesta: 9 -92231.5449 -92231.5440 -92231.5521 0.0004 -3.5082
Dipole moment in unit cell = 0.0000 0.0000 0.7004 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5441
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.391887 -4.646935 -0.226879
----------------------------------------
Max 1.376864
Res 0.350485 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.126509 constrained
Stress-tensor-Voigt (kbar): -21.48 -29.14 -14.57 0.07 -0.45 1.23
(Free)E + p*V (eV/cell) -92190.3218
Target enthalpy (eV/cell) -92231.5522
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 0.473 0.207 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.176 0.229
2 11.212 0.469 0.208 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.173 0.223
3 11.360 0.568 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.213 0.233 0.254
4 11.198 0.489 0.194 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.214
5 11.248 0.458 0.226 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.008 0.235 0.193 0.237
6 11.225 0.499 0.204 1.974 1.980 1.974 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.214
13 11.213 0.374 0.224 1.983 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.218
15 11.227 0.408 0.213 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.229
17 11.208 0.381 0.219 1.981 1.975 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.212 0.409 0.203 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.205 0.371 0.223 1.983 1.973 1.977 1.982 1.973 0.003
0.007 0.007 0.003 0.005 0.243 0.241 0.212
23 11.214 0.372 0.284 1.985 1.978 1.960 1.972 1.978 0.003
0.008 0.006 0.006 0.005 0.217 0.209 0.233
25 11.191 0.372 0.225 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.211 0.391 0.214 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.231
27 11.207 0.388 0.218 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.213 0.405 0.205 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.228
29 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.209 0.376 0.226 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.235
37 11.201 0.383 0.214 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.225
39 11.230 0.436 0.189 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.208 0.404 0.203 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
43 11.194 0.366 0.228 1.981 1.977 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.194 0.377 0.217 1.983 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.197 0.370 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.176 0.347 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 0.224
51 11.177 0.341 0.237 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
52 11.174 0.337 0.239 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
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.175 0.336 0.239 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 11.153 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 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.338 0.235 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 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 0.168 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.881 -0.046 1.664 1.883 1.669 -0.081 -0.142 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.785 1.884 -0.047 1.705 1.864 1.651 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.737 1.826 -0.026 1.756 1.740 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.784 1.874 -0.043 1.698 1.849 1.681 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.710 1.832 -0.025 1.747 1.725 1.666 -0.100 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.781 1.879 -0.045 1.708 1.857 1.646 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.798 1.874 -0.049 1.728 1.717 1.795 -0.093 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.817 1.870 -0.050 1.738 1.755 1.779 -0.099 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
18 6.804 1.874 -0.050 1.718 1.743 1.786 -0.091 -0.101 -0.111
0.008 0.007 0.005 0.008 0.007
20 6.790 1.873 -0.047 1.735 1.727 1.768 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.807 1.874 -0.050 1.715 1.730 1.805 -0.090 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.761 1.883 -0.056 1.763 1.710 1.732 -0.105 -0.099 -0.101
0.007 0.006 0.007 0.007 0.007
31 6.809 1.867 -0.046 1.765 1.746 1.755 -0.103 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.767 1.714 1.770 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.797 1.864 -0.043 1.761 1.740 1.749 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.044 1.766 1.725 1.765 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.766 1.744 1.759 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.812 1.867 -0.047 1.780 1.710 1.774 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.803 1.859 -0.041 1.753 1.747 1.759 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
42 6.813 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.861 -0.044 1.761 1.755 1.761 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.814 1.860 -0.044 1.757 1.757 1.762 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 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 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 1.643 -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 1.874 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 2.647 1.214 0.015 0.226 0.385 0.300 0.060 0.024 0.075
0.073 0.064 0.068 0.060 0.082
mulliken: Qtot = 867.000
cgvc: Finished line minimization 55. Mean atomic displacement = 0.0069
* Maximum dynamic memory allocated = 1003 MB
siesta: ==============================
Begin CG move = 141
==============================
outcoor: Atomic coordinates (fractional):
1.01008905 0.65928418 0.37677597 1 1 Zn
0.50580989 0.66136536 0.37708888 1 2 Zn
1.00476072 0.31854799 0.39061750 1 3 Zn
0.49620699 0.32674034 0.37986955 1 4 Zn
1.00585100 0.99545547 0.37712072 1 5 Zn
0.52336365 0.99844553 0.37698464 1 6 Zn
0.68742845 0.66197774 0.38826376 2 7 O
0.19107264 0.66180485 0.38703055 2 8 O
0.68758586 0.30812871 0.38650285 2 9 O
0.18940378 0.32739007 0.38714888 2 10 O
0.70824148 1.02452921 0.39043374 2 11 O
0.18597522 0.99515753 0.38693332 2 12 O
0.23656072 0.16116037 0.35465498 1 13 Zn
0.43663590 0.15833771 0.35119476 2 14 O
0.74481294 0.82726771 0.35624773 1 15 Zn
0.93470324 0.82689250 0.35099785 2 16 O
0.24461419 0.82910691 0.35578432 1 17 Zn
0.44267679 0.83520291 0.35296343 2 18 O
0.74542985 0.49510358 0.35634184 1 19 Zn
0.93809648 0.48404659 0.35487329 2 20 O
0.23496262 0.49398093 0.35360874 1 21 Zn
0.43366037 0.49345407 0.35244624 2 22 O
0.73427902 0.16179405 0.33528702 1 23 Zn
0.92270725 0.16241279 0.35044989 2 24 O
0.47487868 0.16182112 0.28303282 1 25 Zn
0.99511670 0.82699351 0.28487499 1 26 Zn
0.49290381 0.82926234 0.28621663 1 27 Zn
0.99364628 0.49476088 0.28716947 1 28 Zn
0.49378062 0.49391666 0.28640842 1 29 Zn
0.99536094 0.16259910 0.28610536 1 30 Zn
0.18769903 0.16147131 0.28773125 2 31 O
0.68617279 0.83225980 0.29095711 2 32 O
0.18808239 0.82689568 0.28874787 2 33 O
0.68699579 0.49299168 0.29086482 2 34 O
0.18583712 0.49700707 0.28732981 2 35 O
0.66992858 0.16183420 0.27644913 2 36 O
0.23532748 0.99301403 0.25212076 1 37 Zn
0.42947802 0.99045746 0.25191639 2 38 O
0.73552238 0.66197122 0.25441818 1 39 Zn
0.93027943 0.66036555 0.25305136 2 40 O
0.24413988 0.66212015 0.25209721 1 41 Zn
0.43874662 0.66171507 0.25338372 2 42 O
0.74400857 0.33784767 0.25090613 1 43 Zn
0.93584760 0.32866405 0.25302957 2 44 O
0.23519767 0.32955640 0.25200569 1 45 Zn
0.42957843 0.33346755 0.25198026 2 46 O
0.74388937 0.98571023 0.25077775 1 47 Zn
0.93580028 0.99580086 0.25300012 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
0.79355448 0.18138546 0.41678929 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: 142
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.8016 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5511 -92231.5073 -92231.5154 0.0253 -3.5100
Dipole moment in unit cell = -0.0000 -0.0000 -0.2080 D
Electric field for dipole correction = 0.000000 0.000000 0.000100 Ry/Bohr/e
siesta: 2 -92231.5898 -92231.5459 -92231.5539 0.0266 -3.5007
Dipole moment in unit cell = 0.0000 0.0000 0.6467 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e
siesta: 3 -92231.5506 -92231.5148 -92231.5233 0.0211 -3.5051
Dipole moment in unit cell = 0.0000 0.0000 0.6047 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e
siesta: 4 -92231.5508 -92231.5205 -92231.5286 0.0177 -3.5041
Dipole moment in unit cell = 0.0000 0.0000 0.7269 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e
siesta: 5 -92231.5506 -92231.5440 -92231.5521 0.0031 -3.5089
Dipole moment in unit cell = 0.0000 0.0000 0.6617 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e
siesta: 6 -92231.5504 -92231.5456 -92231.5536 0.0026 -3.5060
Dipole moment in unit cell = 0.0000 0.0000 0.7160 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e
siesta: 7 -92231.5500 -92231.5486 -92231.5567 0.0009 -3.5068
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: 8 -92231.5500 -92231.5491 -92231.5571 0.0006 -3.5077
Dipole moment in unit cell = 0.0000 0.0000 0.7157 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e
siesta: 9 -92231.5499 -92231.5494 -92231.5575 0.0003 -3.5074
Dipole moment in unit cell = 0.0000 0.0000 0.7153 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5498
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.389672 -4.521454 -0.111951
----------------------------------------
Max 1.376882
Res 0.350532 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.134226 constrained
Stress-tensor-Voigt (kbar): -21.27 -29.08 -14.51 0.06 -0.46 1.33
(Free)E + p*V (eV/cell) -92190.5373
Target enthalpy (eV/cell) -92231.5578
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 0.473 0.207 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.177 0.228
2 11.211 0.469 0.208 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.173 0.223
3 11.360 0.568 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.213 0.233 0.254
4 11.200 0.491 0.194 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.214
5 11.248 0.460 0.225 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.235 0.192 0.237
6 11.225 0.498 0.205 1.974 1.980 1.974 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.214
13 11.214 0.375 0.224 1.983 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.218
15 11.226 0.407 0.212 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.237 0.229
17 11.209 0.381 0.219 1.981 1.975 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.212
19 11.211 0.408 0.204 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.205 0.370 0.224 1.983 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.242 0.241 0.212
23 11.216 0.373 0.283 1.985 1.977 1.961 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.216 0.210 0.233
25 11.192 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.225 0.219
26 11.212 0.392 0.213 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.231
27 11.206 0.387 0.218 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.213 0.405 0.205 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.228
29 11.209 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.210 0.377 0.225 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.202 0.385 0.213 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.230 0.437 0.188 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.208 0.405 0.202 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.195 0.379 0.216 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.197 0.370 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.176 0.347 0.232 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 11.177 0.341 0.236 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
52 11.173 0.335 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.175 0.336 0.239 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 11.153 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 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.338 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 11.210 0.481 0.191 1.981 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 11.210 0.481 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.881 -0.046 1.664 1.884 1.670 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.785 1.884 -0.047 1.705 1.864 1.650 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.737 1.827 -0.026 1.756 1.740 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.785 1.874 -0.043 1.698 1.849 1.681 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.711 1.832 -0.025 1.748 1.725 1.667 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.781 1.879 -0.045 1.707 1.858 1.646 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.798 1.874 -0.049 1.729 1.717 1.795 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.817 1.870 -0.050 1.738 1.755 1.780 -0.099 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
18 6.803 1.874 -0.050 1.717 1.742 1.788 -0.091 -0.100 -0.111
0.008 0.007 0.005 0.008 0.007
20 6.790 1.873 -0.047 1.735 1.727 1.769 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.807 1.874 -0.050 1.715 1.730 1.805 -0.090 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.761 1.883 -0.056 1.763 1.710 1.731 -0.105 -0.099 -0.100
0.007 0.006 0.007 0.007 0.006
31 6.806 1.867 -0.046 1.764 1.745 1.754 -0.102 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.767 1.713 1.771 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.797 1.864 -0.043 1.762 1.739 1.749 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.044 1.766 1.724 1.765 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.766 1.743 1.759 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.810 1.867 -0.047 1.779 1.709 1.774 -0.111 -0.089 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.802 1.859 -0.041 1.754 1.747 1.758 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.761 1.755 1.762 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.813 1.860 -0.044 1.757 1.756 1.761 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.104 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.006 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 6.835 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.644 -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 1.643 -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 2.647 1.214 0.015 0.226 0.384 0.301 0.060 0.025 0.074
0.073 0.064 0.068 0.060 0.082
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 1004 MB
siesta: ==============================
Begin CG move = 142
==============================
outcoor: Atomic coordinates (fractional):
1.01151960 0.65826397 0.37678425 1 1 Zn
0.50595024 0.66074745 0.37717870 1 2 Zn
1.00465187 0.31861874 0.39062316 1 3 Zn
0.49618814 0.32649442 0.37997640 1 4 Zn
1.00594455 0.99532011 0.37704672 1 5 Zn
0.52397385 0.99908184 0.37703258 1 6 Zn
0.68793702 0.66151558 0.38822252 2 7 O
0.19215965 0.66188378 0.38709605 2 8 O
0.68803892 0.30845047 0.38662434 2 9 O
0.18917159 0.32795682 0.38747758 2 10 O
0.70887160 1.02434492 0.39051342 2 11 O
0.18654942 0.99489912 0.38709544 2 12 O
0.23659052 0.16160961 0.35532397 1 13 Zn
0.43662994 0.15827338 0.35122273 2 14 O
0.74522515 0.82699995 0.35633370 1 15 Zn
0.93545675 0.82590736 0.35116852 2 16 O
0.24501009 0.82943386 0.35578407 1 17 Zn
0.44470990 0.83549909 0.35292131 2 18 O
0.74559563 0.49498417 0.35633904 1 19 Zn
0.93857627 0.48344075 0.35469208 2 20 O
0.23519279 0.49376898 0.35355827 1 21 Zn
0.43360433 0.49348933 0.35273128 2 22 O
0.73469489 0.16178731 0.33554280 1 23 Zn
0.92303339 0.16204753 0.35021814 2 24 O
0.47482382 0.16181639 0.28303538 1 25 Zn
0.99549489 0.82696867 0.28541132 1 26 Zn
0.49313053 0.82934164 0.28617715 1 27 Zn
0.99328524 0.49470277 0.28714424 1 28 Zn
0.49360821 0.49375326 0.28651145 1 29 Zn
0.99533283 0.16254945 0.28595257 1 30 Zn
0.18795814 0.16123321 0.28793391 2 31 O
0.68626446 0.83255162 0.29114527 2 32 O
0.18907482 0.82681521 0.28903479 2 33 O
0.68711485 0.49290688 0.29092859 2 34 O
0.18537889 0.49705030 0.28730005 2 35 O
0.67020719 0.16188737 0.27629487 2 36 O
0.23546394 0.99292187 0.25213376 1 37 Zn
0.42986306 0.99038315 0.25193268 2 38 O
0.73534431 0.66213851 0.25440793 1 39 Zn
0.92991026 0.66089285 0.25310218 2 40 O
0.24402150 0.66203277 0.25209428 1 41 Zn
0.43896906 0.66155170 0.25340577 2 42 O
0.74392109 0.33793631 0.25082720 1 43 Zn
0.93579096 0.32858965 0.25282223 2 44 O
0.23541557 0.32939522 0.25201595 1 45 Zn
0.42977990 0.33362416 0.25198739 2 46 O
0.74388083 0.98538665 0.25073518 1 47 Zn
0.93592605 0.99542534 0.25296402 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
0.79303802 0.18131344 0.41693228 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: 143
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.8921 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5505 -92231.4834 -92231.4914 0.0190 -3.5113
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: 2 -92231.6695 -92231.5333 -92231.5412 0.0426 -3.5250
Dipole moment in unit cell = 0.0000 0.0000 0.7083 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e
siesta: 3 -92231.5487 -92231.4910 -92231.4996 0.0167 -3.5049
Dipole moment in unit cell = 0.0000 0.0000 0.6811 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 4 -92231.5486 -92231.4933 -92231.5013 0.0161 -3.5041
Dipole moment in unit cell = 0.0000 0.0000 0.7535 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 5 -92231.5479 -92231.5273 -92231.5353 0.0057 -3.5080
Dipole moment in unit cell = 0.0000 0.0000 0.7007 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e
siesta: 6 -92231.5480 -92231.5280 -92231.5360 0.0055 -3.5061
Dipole moment in unit cell = 0.0000 0.0000 0.7277 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e
siesta: 7 -92231.5475 -92231.5431 -92231.5512 0.0014 -3.5058
Dipole moment in unit cell = 0.0000 0.0000 0.7318 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e
siesta: 8 -92231.5475 -92231.5432 -92231.5512 0.0015 -3.5059
Dipole moment in unit cell = 0.0000 0.0000 0.7335 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 9 -92231.5475 -92231.5466 -92231.5547 0.0004 -3.5059
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: E_KS(eV) = -92231.5467
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.281911 -4.321616 -0.112314
----------------------------------------
Max 1.378019
Res 0.353148 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.379312 constrained
Stress-tensor-Voigt (kbar): -20.96 -28.97 -14.42 0.04 -0.50 1.48
(Free)E + p*V (eV/cell) -92190.8571
Target enthalpy (eV/cell) -92231.5547
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 0.473 0.208 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.177 0.228
2 11.210 0.469 0.208 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.230 0.172 0.223
3 11.359 0.567 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.233 0.253
4 11.202 0.493 0.194 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.154 0.214
5 11.249 0.462 0.224 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.235 0.191 0.237
6 11.224 0.496 0.206 1.974 1.980 1.974 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.214
13 11.215 0.377 0.224 1.982 1.973 1.978 1.982 1.971 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.217
15 11.224 0.407 0.212 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.228
17 11.209 0.382 0.219 1.981 1.974 1.978 1.982 1.974 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.212
19 11.210 0.406 0.205 1.981 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.205 0.370 0.224 1.983 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.242 0.242 0.213
23 11.218 0.375 0.281 1.985 1.977 1.961 1.973 1.977 0.003
0.008 0.006 0.006 0.005 0.216 0.211 0.234
25 11.192 0.374 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.219
26 11.214 0.395 0.211 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.231
27 11.204 0.385 0.219 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.213 0.404 0.205 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.007 0.005 0.006 0.233 0.227 0.227
29 11.210 0.394 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.210 0.379 0.224 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.203 0.388 0.212 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.231 0.438 0.188 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.209 0.407 0.202 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.193 0.365 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.198 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.197 0.371 0.226 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
50 11.177 0.348 0.231 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 11.177 0.341 0.236 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
52 11.172 0.333 0.240 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 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.175 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
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 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.147 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.338 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 11.210 0.481 0.191 1.981 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 0.192 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 11.210 0.481 0.191 1.981 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 6.781 1.880 -0.046 1.664 1.885 1.671 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.784 1.885 -0.047 1.705 1.863 1.649 -0.084 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.737 1.827 -0.027 1.756 1.740 1.690 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.785 1.874 -0.043 1.698 1.849 1.681 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.712 1.832 -0.025 1.749 1.725 1.668 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.781 1.879 -0.045 1.705 1.860 1.646 -0.083 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
14 6.798 1.874 -0.049 1.729 1.717 1.794 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.818 1.870 -0.050 1.739 1.755 1.781 -0.099 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.803 1.874 -0.050 1.715 1.740 1.790 -0.090 -0.100 -0.111
0.008 0.007 0.005 0.008 0.007
20 6.791 1.873 -0.047 1.736 1.726 1.770 -0.097 -0.100 -0.104
0.008 0.006 0.005 0.007 0.006
22 6.808 1.874 -0.050 1.715 1.731 1.805 -0.090 -0.099 -0.113
0.009 0.006 0.005 0.008 0.006
24 6.761 1.883 -0.056 1.763 1.711 1.730 -0.105 -0.099 -0.100
0.007 0.006 0.007 0.007 0.006
31 6.803 1.867 -0.045 1.761 1.744 1.753 -0.102 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.768 1.713 1.772 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.796 1.865 -0.043 1.763 1.737 1.750 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.043 1.766 1.723 1.765 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.808 1.864 -0.045 1.766 1.743 1.759 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.807 1.867 -0.046 1.778 1.708 1.773 -0.110 -0.089 -0.108
0.008 0.007 0.006 0.008 0.006
38 6.820 1.860 -0.044 1.751 1.751 1.782 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.754 1.746 1.756 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.761 1.755 1.762 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.749 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.812 1.860 -0.043 1.757 1.755 1.761 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.743 1.780 -0.104 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.760 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.780 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.843 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
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 -0.052 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 1.644 -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 -0.037 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 2.646 1.214 0.015 0.226 0.382 0.302 0.060 0.025 0.074
0.073 0.064 0.068 0.060 0.083
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 1005 MB
siesta: ==============================
Begin CG move = 143
==============================
outcoor: Atomic coordinates (fractional):
1.01052267 0.65897494 0.37677848 1 1 Zn
0.50585243 0.66117806 0.37711610 1 2 Zn
1.00472772 0.31856944 0.39061921 1 3 Zn
0.49620128 0.32666580 0.37990193 1 4 Zn
1.00587936 0.99541444 0.37709829 1 5 Zn
0.52354862 0.99863841 0.37699917 1 6 Zn
0.68758261 0.66183765 0.38825126 2 7 O
0.19140213 0.66182877 0.38705040 2 8 O
0.68772319 0.30822624 0.38653968 2 9 O
0.18933340 0.32756186 0.38724851 2 10 O
0.70843248 1.02447335 0.39045789 2 11 O
0.18614927 0.99507920 0.38698246 2 12 O
0.23656976 0.16129654 0.35485776 1 13 Zn
0.43663409 0.15831821 0.35120324 2 14 O
0.74493789 0.82718655 0.35627379 1 15 Zn
0.93493164 0.82659389 0.35104958 2 16 O
0.24473420 0.82920601 0.35578425 1 17 Zn
0.44329306 0.83529269 0.35295066 2 18 O
0.74548010 0.49506738 0.35634099 1 19 Zn
0.93824191 0.48386295 0.35481836 2 20 O
0.23503239 0.49391669 0.35359344 1 21 Zn
0.43364339 0.49346475 0.35253264 2 22 O
0.73440508 0.16179201 0.33536455 1 23 Zn
0.92280611 0.16230208 0.35037964 2 24 O
0.47486206 0.16181968 0.28303360 1 25 Zn
0.99523134 0.82698598 0.28503756 1 26 Zn
0.49297253 0.82928638 0.28620466 1 27 Zn
0.99353684 0.49474326 0.28716182 1 28 Zn
0.49372836 0.49386713 0.28643965 1 29 Zn
0.99535242 0.16258405 0.28605904 1 30 Zn
0.18777757 0.16139914 0.28779268 2 31 O
0.68620058 0.83234826 0.29101415 2 32 O
0.18838321 0.82687129 0.28883484 2 33 O
0.68703187 0.49296598 0.29088415 2 34 O
0.18569822 0.49702018 0.28732079 2 35 O
0.67001303 0.16185031 0.27640237 2 36 O
0.23536884 0.99298609 0.25212470 1 37 Zn
0.42959473 0.99043494 0.25192133 2 38 O
0.73546841 0.66202193 0.25441507 1 39 Zn
0.93016753 0.66052538 0.25306676 2 40 O
0.24410400 0.66209367 0.25209632 1 41 Zn
0.43881405 0.66166555 0.25339040 2 42 O
0.74398205 0.33787454 0.25088220 1 43 Zn
0.93583043 0.32864150 0.25296672 2 44 O
0.23526372 0.32950754 0.25200880 1 45 Zn
0.42963950 0.33351502 0.25198242 2 46 O
0.74388678 0.98561215 0.25076485 1 47 Zn
0.93583840 0.99568703 0.25298917 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
0.79339793 0.18136363 0.41683263 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: 144
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.6226 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5524 -92231.5929 -92231.6009 0.0239 -3.5044
Dipole moment in unit cell = 0.0000 0.0000 1.7538 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000845 Ry/Bohr/e
siesta: 2 -92231.5912 -92231.5418 -92231.5499 0.0318 -3.5628
Dipole moment in unit cell = 0.0000 0.0000 0.7836 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000378 Ry/Bohr/e
siesta: 3 -92231.5514 -92231.5862 -92231.5942 0.0202 -3.5095
Dipole moment in unit cell = 0.0000 0.0000 0.7861 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e
siesta: 4 -92231.5514 -92231.5862 -92231.5942 0.0202 -3.5096
Dipole moment in unit cell = 0.0000 0.0000 0.7258 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e
siesta: 5 -92231.5512 -92231.5622 -92231.5702 0.0066 -3.5065
Dipole moment in unit cell = 0.0000 0.0000 0.6434 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e
siesta: 6 -92231.5514 -92231.5591 -92231.5671 0.0048 -3.5040
Dipole moment in unit cell = 0.0000 0.0000 0.7212 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e
siesta: 7 -92231.5509 -92231.5524 -92231.5605 0.0012 -3.5071
Dipole moment in unit cell = 0.0000 0.0000 0.7172 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000346 Ry/Bohr/e
siesta: 8 -92231.5508 -92231.5524 -92231.5605 0.0012 -3.5070
Dipole moment in unit cell = 0.0000 0.0000 0.7209 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000347 Ry/Bohr/e
siesta: 9 -92231.5508 -92231.5507 -92231.5588 0.0003 -3.5072
Dipole moment in unit cell = 0.0000 0.0000 0.7207 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000347 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5507
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.360165 -4.468683 -0.067633
----------------------------------------
Max 1.377348
Res 0.350984 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.174386 constrained
Stress-tensor-Voigt (kbar): -21.18 -29.06 -14.48 0.06 -0.47 1.38
(Free)E + p*V (eV/cell) -92190.6255
Target enthalpy (eV/cell) -92231.5588
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 0.473 0.207 1.979 1.981 1.971 1.982 1.970 0.008
0.004 0.001 0.002 0.008 0.234 0.177 0.228
2 11.211 0.469 0.208 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.173 0.223
3 11.359 0.567 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.233 0.254
4 11.201 0.491 0.194 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.154 0.214
5 11.249 0.460 0.225 1.977 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.235 0.192 0.237
6 11.224 0.497 0.205 1.974 1.980 1.974 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.214
13 11.214 0.375 0.224 1.983 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.218
15 11.225 0.407 0.212 1.981 1.976 1.976 1.982 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.237 0.228
17 11.209 0.381 0.219 1.981 1.975 1.978 1.982 1.973 0.004
0.006 0.007 0.004 0.006 0.241 0.241 0.212
19 11.211 0.407 0.204 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.205 0.370 0.224 1.983 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.242 0.242 0.212
23 11.216 0.374 0.282 1.985 1.977 1.961 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.216 0.210 0.234
25 11.192 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.219
26 11.213 0.393 0.212 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.231
27 11.205 0.386 0.218 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.213 0.404 0.205 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.007 0.005 0.006 0.232 0.227 0.228
29 11.209 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.210 0.378 0.225 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.202 0.386 0.213 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.230 0.437 0.188 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.209 0.406 0.202 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.196 0.380 0.216 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.230 0.231 0.224
47 11.197 0.370 0.226 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.347 0.232 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 11.177 0.341 0.236 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
52 11.173 0.335 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.175 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
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 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.303 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.338 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 11.210 0.481 0.191 1.981 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 11.210 0.481 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 11.210 0.481 0.191 1.981 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 6.780 1.880 -0.046 1.664 1.884 1.671 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.785 1.884 -0.047 1.705 1.864 1.650 -0.084 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.737 1.827 -0.026 1.756 1.740 1.690 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.785 1.874 -0.043 1.698 1.849 1.681 -0.082 -0.131 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.712 1.832 -0.025 1.748 1.725 1.668 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.781 1.879 -0.045 1.706 1.859 1.646 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.798 1.874 -0.049 1.729 1.717 1.795 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.817 1.870 -0.050 1.739 1.755 1.780 -0.099 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
18 6.803 1.874 -0.050 1.716 1.741 1.788 -0.090 -0.100 -0.111
0.008 0.007 0.005 0.008 0.007
20 6.790 1.873 -0.047 1.735 1.727 1.769 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.807 1.874 -0.050 1.715 1.731 1.805 -0.090 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.761 1.883 -0.056 1.763 1.710 1.731 -0.105 -0.099 -0.100
0.007 0.006 0.007 0.007 0.006
31 6.805 1.867 -0.046 1.763 1.745 1.754 -0.102 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.768 1.713 1.771 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.797 1.864 -0.043 1.762 1.738 1.749 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.043 1.766 1.724 1.765 -0.104 -0.102 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.766 1.743 1.759 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.809 1.867 -0.047 1.779 1.709 1.773 -0.110 -0.089 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.754 1.747 1.757 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.761 1.755 1.762 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.813 1.860 -0.044 1.757 1.756 1.761 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.104 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.760 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.006 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 6.835 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.644 -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 1.643 -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 2.646 1.214 0.015 0.226 0.383 0.301 0.060 0.025 0.074
0.073 0.064 0.068 0.060 0.082
mulliken: Qtot = 867.000
cgvc: Finished line minimization 56. Mean atomic displacement = 0.0102
* Maximum dynamic memory allocated = 1006 MB
siesta: ==============================
Begin CG move = 144
==============================
outcoor: Atomic coordinates (fractional):
1.01245881 0.65811632 0.37676237 1 1 Zn
0.50614056 0.66088144 0.37722172 1 2 Zn
1.00460514 0.31843071 0.39061982 1 3 Zn
0.49624108 0.32647868 0.37992470 1 4 Zn
1.00602754 0.99541301 0.37705129 1 5 Zn
0.52400173 0.99931014 0.37703681 1 6 Zn
0.68806618 0.66153164 0.38822965 2 7 O
0.19266851 0.66178557 0.38713349 2 8 O
0.68795551 0.30820387 0.38664849 2 9 O
0.18913117 0.32821569 0.38756236 2 10 O
0.70912796 1.02452052 0.39055129 2 11 O
0.18627055 0.99475383 0.38719693 2 12 O
0.23672357 0.16153214 0.35561810 1 13 Zn
0.43663361 0.15855483 0.35124851 2 14 O
0.74516546 0.82694480 0.35629709 1 15 Zn
0.93544876 0.82579489 0.35132671 2 16 O
0.24511873 0.82947332 0.35572737 1 17 Zn
0.44446908 0.83546303 0.35299685 2 18 O
0.74569855 0.49505787 0.35631923 1 19 Zn
0.93855008 0.48382091 0.35470168 2 20 O
0.23516313 0.49384118 0.35350071 1 21 Zn
0.43361134 0.49320008 0.35270924 2 22 O
0.73449144 0.16186250 0.33530523 1 23 Zn
0.92329749 0.16205957 0.35023763 2 24 O
0.47480459 0.16178638 0.28307909 1 25 Zn
0.99539517 0.82684457 0.28563193 1 26 Zn
0.49321468 0.82937965 0.28620537 1 27 Zn
0.99323795 0.49469158 0.28703283 1 28 Zn
0.49347293 0.49378310 0.28650446 1 29 Zn
0.99536152 0.16257901 0.28590776 1 30 Zn
0.18807338 0.16128832 0.28803709 2 31 O
0.68645249 0.83250628 0.29113296 2 32 O
0.18908809 0.82680137 0.28906343 2 33 O
0.68720160 0.49302879 0.29088874 2 34 O
0.18546459 0.49702724 0.28732292 2 35 O
0.67044971 0.16176009 0.27646166 2 36 O
0.23540363 0.99305106 0.25214893 1 37 Zn
0.42989324 0.99034345 0.25189660 2 38 O
0.73540690 0.66209415 0.25445085 1 39 Zn
0.93006472 0.66090209 0.25319007 2 40 O
0.24405454 0.66205682 0.25209318 1 41 Zn
0.43899074 0.66143586 0.25342180 2 42 O
0.74393752 0.33788172 0.25086013 1 43 Zn
0.93587016 0.32872672 0.25287078 2 44 O
0.23536157 0.32932450 0.25203211 1 45 Zn
0.42971770 0.33373229 0.25200651 2 46 O
0.74388267 0.98552734 0.25075373 1 47 Zn
0.93613319 0.99519097 0.25303119 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
0.79309204 0.18139863 0.41700126 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: 145
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.6930 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5610 -92231.4973 -92231.5053 0.0209 -3.5123
Dipole moment in unit cell = 0.0000 0.0000 0.7873 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e
siesta: 2 -92231.5654 -92231.5573 -92231.5653 0.0098 -3.4921
Dipole moment in unit cell = 0.0000 0.0000 0.7385 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000356 Ry/Bohr/e
siesta: 3 -92231.5603 -92231.5292 -92231.5372 0.0102 -3.5021
Dipole moment in unit cell = 0.0000 0.0000 0.6881 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e
siesta: 4 -92231.5598 -92231.5473 -92231.5553 0.0041 -3.5050
Dipole moment in unit cell = 0.0000 0.0000 0.6845 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: 5 -92231.5599 -92231.5504 -92231.5585 0.0030 -3.5061
Dipole moment in unit cell = 0.0000 0.0000 0.7255 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e
siesta: 6 -92231.5597 -92231.5553 -92231.5634 0.0013 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.7241 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000349 Ry/Bohr/e
siesta: 7 -92231.5596 -92231.5581 -92231.5661 0.0004 -3.5079
Dipole moment in unit cell = 0.0000 0.0000 0.7120 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5587
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.348446 -4.320228 -0.118615
----------------------------------------
Max 1.377939
Res 0.351572 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.194947 constrained
Stress-tensor-Voigt (kbar): -20.96 -29.00 -14.43 0.07 -0.50 1.44
(Free)E + p*V (eV/cell) -92190.8421
Target enthalpy (eV/cell) -92231.5667
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 0.209 1.978 1.981 1.971 1.982 1.970 0.008
0.004 0.002 0.002 0.008 0.234 0.177 0.228
2 11.211 0.469 0.207 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.230 0.172 0.223
3 11.360 0.567 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.233 0.253
4 11.200 0.490 0.195 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.154 0.215
5 11.248 0.460 0.225 1.976 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.235 0.192 0.236
6 11.225 0.498 0.205 1.974 1.980 1.974 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.216 0.378 0.223 1.982 1.973 1.978 1.982 1.971 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.217
15 11.224 0.407 0.212 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.228
17 11.209 0.381 0.219 1.981 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.006 0.241 0.241 0.212
19 11.211 0.407 0.204 1.981 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.204 0.368 0.225 1.983 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.242 0.242 0.213
23 11.217 0.375 0.282 1.985 1.977 1.960 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.216 0.210 0.234
25 11.192 0.375 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.219
26 11.214 0.395 0.211 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.231
27 11.205 0.387 0.218 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.403 0.205 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.227
29 11.210 0.394 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.211 0.379 0.224 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.204 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.231 0.437 0.188 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.227
41 11.209 0.407 0.201 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.198 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.197 0.371 0.226 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.349 0.231 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.342 0.236 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
52 11.172 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
53 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.175 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
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 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.338 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 11.210 0.481 0.191 1.981 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 11.210 0.481 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 11.210 0.481 0.191 1.981 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 6.780 1.880 -0.046 1.664 1.884 1.671 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.785 1.885 -0.047 1.706 1.862 1.649 -0.085 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.736 1.827 -0.026 1.756 1.739 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.785 1.874 -0.043 1.697 1.849 1.681 -0.082 -0.132 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.711 1.832 -0.025 1.749 1.725 1.667 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.781 1.879 -0.045 1.705 1.860 1.647 -0.084 -0.137 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.874 -0.049 1.729 1.717 1.795 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.818 1.870 -0.050 1.739 1.755 1.780 -0.099 -0.105 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.802 1.874 -0.050 1.715 1.741 1.790 -0.090 -0.100 -0.111
0.008 0.007 0.005 0.008 0.007
20 6.790 1.873 -0.047 1.736 1.726 1.769 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.807 1.874 -0.050 1.715 1.731 1.805 -0.090 -0.099 -0.113
0.009 0.006 0.005 0.008 0.006
24 6.761 1.883 -0.056 1.762 1.710 1.731 -0.105 -0.099 -0.100
0.007 0.006 0.007 0.007 0.006
31 6.802 1.867 -0.045 1.761 1.743 1.752 -0.101 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.768 1.713 1.772 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.796 1.864 -0.043 1.763 1.736 1.750 -0.102 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.043 1.766 1.724 1.765 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.766 1.742 1.759 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.809 1.867 -0.047 1.779 1.708 1.774 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.751 1.751 1.782 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.754 1.746 1.756 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.817 1.861 -0.044 1.761 1.756 1.762 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.749 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.812 1.860 -0.043 1.757 1.755 1.760 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.743 1.780 -0.104 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.780 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 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
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.644 -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 1.643 -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 2.645 1.213 0.015 0.226 0.383 0.302 0.060 0.024 0.074
0.073 0.064 0.068 0.060 0.083
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 1007 MB
siesta: ==============================
Begin CG move = 145
==============================
outcoor: Atomic coordinates (fractional):
1.01555662 0.65674253 0.37673660 1 1 Zn
0.50660156 0.66040685 0.37739070 1 2 Zn
1.00440901 0.31820875 0.39062078 1 3 Zn
0.49630478 0.32617929 0.37996113 1 4 Zn
1.00626464 0.99541070 0.37697608 1 5 Zn
0.52472672 1.00038492 0.37709702 1 6 Zn
0.68883988 0.66104202 0.38819507 2 7 O
0.19469473 0.66171645 0.38726643 2 8 O
0.68832723 0.30816807 0.38682260 2 9 O
0.18880760 0.32926183 0.38806452 2 10 O
0.71024073 1.02459600 0.39070071 2 11 O
0.18646461 0.99423323 0.38754008 2 12 O
0.23696968 0.16190910 0.35683465 1 13 Zn
0.43663285 0.15893342 0.35132096 2 14 O
0.74552958 0.82655800 0.35633436 1 15 Zn
0.93627615 0.82451651 0.35177012 2 16 O
0.24573400 0.82990101 0.35563638 1 17 Zn
0.44635072 0.83573558 0.35307075 2 18 O
0.74604808 0.49504266 0.35628440 1 19 Zn
0.93904315 0.48375363 0.35451499 2 20 O
0.23537232 0.49372036 0.35335233 1 21 Zn
0.43356008 0.49277659 0.35299180 2 22 O
0.73462962 0.16197529 0.33521031 1 23 Zn
0.92408370 0.16167157 0.35001041 2 24 O
0.47471263 0.16173309 0.28315188 1 25 Zn
0.99565731 0.82661831 0.28658293 1 26 Zn
0.49360212 0.82952888 0.28620651 1 27 Zn
0.99275972 0.49460889 0.28682644 1 28 Zn
0.49306425 0.49364865 0.28660816 1 29 Zn
0.99537608 0.16257095 0.28566571 1 30 Zn
0.18854666 0.16111102 0.28842813 2 31 O
0.68685555 0.83275912 0.29132306 2 32 O
0.19021591 0.82668951 0.28942918 2 33 O
0.68747317 0.49312929 0.29089609 2 34 O
0.18509077 0.49703855 0.28732633 2 35 O
0.67114839 0.16161573 0.27655651 2 36 O
0.23545929 0.99315502 0.25218770 1 37 Zn
0.43037084 0.99019708 0.25185704 2 38 O
0.73530848 0.66220971 0.25450810 1 39 Zn
0.92990021 0.66150483 0.25338735 2 40 O
0.24397540 0.66199786 0.25208815 1 41 Zn
0.43927345 0.66106836 0.25347204 2 42 O
0.74386626 0.33789320 0.25082483 1 43 Zn
0.93593374 0.32886308 0.25271727 2 44 O
0.23551812 0.32903165 0.25206940 1 45 Zn
0.42984283 0.33407991 0.25204506 2 46 O
0.74387610 0.98539164 0.25073593 1 47 Zn
0.93660484 0.99439726 0.25309843 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
0.79260262 0.18145462 0.41727105 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: 146
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.6987 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5428 -92231.4408 -92231.4488 0.0158 -3.5168
Dipole moment in unit cell = 0.0000 0.0000 0.5082 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000245 Ry/Bohr/e
siesta: 2 -92231.5566 -92231.5338 -92231.5416 0.0111 -3.4775
Dipole moment in unit cell = 0.0000 0.0000 0.6253 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e
siesta: 3 -92231.5409 -92231.4848 -92231.4929 0.0085 -3.4993
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: 4 -92231.5407 -92231.5021 -92231.5101 0.0057 -3.5006
Dipole moment in unit cell = 0.0000 0.0000 0.8168 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e
siesta: 5 -92231.5403 -92231.5170 -92231.5250 0.0040 -3.5085
Dipole moment in unit cell = 0.0000 0.0000 0.7221 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e
siesta: 6 -92231.5397 -92231.5313 -92231.5393 0.0017 -3.5110
Dipole moment in unit cell = 0.0000 0.0000 0.7066 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e
siesta: 7 -92231.5398 -92231.5331 -92231.5411 0.0018 -3.5102
Dipole moment in unit cell = 0.0000 0.0000 0.6981 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e
siesta: 8 -92231.5396 -92231.5379 -92231.5459 0.0007 -3.5083
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: 9 -92231.5396 -92231.5380 -92231.5459 0.0007 -3.5085
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: 10 -92231.5395 -92231.5388 -92231.5467 0.0004 -3.5088
Dipole moment in unit cell = 0.0000 0.0000 0.6986 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5389
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.657448 -4.235503 -0.632711
----------------------------------------
Max 1.378059
Res 0.355938 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.500903 constrained
Stress-tensor-Voigt (kbar): -20.74 -28.92 -14.37 0.11 -0.53 1.53
(Free)E + p*V (eV/cell) -92191.0456
Target enthalpy (eV/cell) -92231.5469
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 0.470 0.211 1.978 1.982 1.971 1.981 1.970 0.008
0.004 0.002 0.003 0.008 0.234 0.178 0.228
2 11.210 0.470 0.206 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.230 0.172 0.223
3 11.360 0.567 0.190 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.215 0.234 0.253
4 11.200 0.488 0.196 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.154 0.215
5 11.247 0.459 0.225 1.976 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.191 0.236
6 11.227 0.499 0.205 1.974 1.980 1.975 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.218 0.381 0.222 1.982 1.973 1.978 1.982 1.971 0.003
0.006 0.007 0.003 0.006 0.243 0.242 0.216
15 11.222 0.407 0.212 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.227
17 11.209 0.380 0.219 1.982 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.006 0.240 0.241 0.212
19 11.210 0.406 0.205 1.981 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.203 0.365 0.227 1.983 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.242 0.242 0.213
23 11.218 0.378 0.281 1.985 1.978 1.960 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.216 0.210 0.235
25 11.194 0.379 0.221 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.218
26 11.215 0.397 0.210 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.226 0.230
27 11.205 0.388 0.217 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.211 0.401 0.206 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.227
29 11.211 0.395 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.213 0.382 0.222 1.982 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.206 0.394 0.208 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.231 0.438 0.188 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
41 11.211 0.410 0.200 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.201 0.386 0.213 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.231 0.224
47 11.198 0.372 0.226 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
49 11.166 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.178 0.351 0.230 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
51 11.177 0.342 0.236 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
52 11.172 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.175 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
61 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
63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
65 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 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.338 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 11.210 0.481 0.191 1.981 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 11.210 0.481 0.191 1.981 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 6.781 1.880 -0.045 1.664 1.884 1.672 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.785 1.887 -0.048 1.708 1.860 1.647 -0.085 -0.138 -0.077
0.007 0.006 0.006 0.007 0.006
9 6.736 1.827 -0.026 1.757 1.738 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.785 1.874 -0.043 1.696 1.851 1.681 -0.082 -0.132 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.711 1.832 -0.025 1.751 1.724 1.666 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.782 1.879 -0.045 1.703 1.862 1.648 -0.083 -0.137 -0.076
0.007 0.006 0.006 0.006 0.006
14 6.800 1.875 -0.050 1.730 1.717 1.795 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.818 1.870 -0.050 1.740 1.756 1.781 -0.100 -0.105 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.801 1.874 -0.050 1.712 1.739 1.791 -0.090 -0.100 -0.112
0.008 0.007 0.005 0.008 0.007
20 6.790 1.873 -0.046 1.737 1.726 1.768 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.008 0.006
22 6.808 1.874 -0.050 1.715 1.732 1.805 -0.090 -0.099 -0.113
0.009 0.006 0.005 0.008 0.006
24 6.760 1.883 -0.055 1.760 1.710 1.732 -0.104 -0.098 -0.100
0.007 0.006 0.007 0.007 0.006
31 6.797 1.868 -0.045 1.757 1.740 1.750 -0.100 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.797 1.864 -0.043 1.769 1.712 1.773 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.796 1.865 -0.043 1.764 1.734 1.751 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.797 1.864 -0.043 1.764 1.723 1.766 -0.103 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.808 1.864 -0.045 1.767 1.741 1.760 -0.103 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.867 -0.047 1.779 1.706 1.776 -0.111 -0.088 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.751 1.750 1.783 -0.101 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.799 1.859 -0.041 1.754 1.745 1.755 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.005
42 6.811 1.862 -0.044 1.754 1.746 1.770 -0.099 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.818 1.861 -0.044 1.760 1.757 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.749 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.809 1.860 -0.043 1.757 1.753 1.760 -0.101 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.752 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.743 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.769 1.755 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
62 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
64 6.842 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 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
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 -0.052 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 1.644 -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 -0.037 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 2.642 1.211 0.016 0.226 0.383 0.303 0.060 0.023 0.073
0.072 0.064 0.068 0.059 0.083
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 1007 MB
siesta: ==============================
Begin CG move = 146
==============================
outcoor: Atomic coordinates (fractional):
1.01278307 0.65797252 0.37675968 1 1 Zn
0.50618881 0.66083176 0.37723941 1 2 Zn
1.00458461 0.31840748 0.39061992 1 3 Zn
0.49624775 0.32644734 0.37992851 1 4 Zn
1.00605236 0.99541276 0.37704341 1 5 Zn
0.52407762 0.99942264 0.37704311 1 6 Zn
0.68814716 0.66148039 0.38822603 2 7 O
0.19288061 0.66177834 0.38714741 2 8 O
0.68799442 0.30820012 0.38666672 2 9 O
0.18909730 0.32832520 0.38761492 2 10 O
0.70924444 1.02452842 0.39056693 2 11 O
0.18629087 0.99469933 0.38723285 2 12 O
0.23674933 0.16157160 0.35574545 1 13 Zn
0.43663353 0.15859446 0.35125610 2 14 O
0.74520358 0.82690431 0.35630099 1 15 Zn
0.93553537 0.82566108 0.35137313 2 16 O
0.24518314 0.82951809 0.35571785 1 17 Zn
0.44466604 0.83549156 0.35300458 2 18 O
0.74573514 0.49505628 0.35631558 1 19 Zn
0.93860170 0.48381386 0.35468214 2 20 O
0.23518503 0.49382853 0.35348518 1 21 Zn
0.43360598 0.49315575 0.35273882 2 22 O
0.73450590 0.16187431 0.33529529 1 23 Zn
0.92337978 0.16201896 0.35021384 2 24 O
0.47479496 0.16178080 0.28308671 1 25 Zn
0.99542261 0.82682089 0.28573148 1 26 Zn
0.49325524 0.82939527 0.28620549 1 27 Zn
0.99318789 0.49468292 0.28701123 1 28 Zn
0.49343016 0.49376903 0.28651532 1 29 Zn
0.99536304 0.16257817 0.28588243 1 30 Zn
0.18812292 0.16126976 0.28807802 2 31 O
0.68649468 0.83253275 0.29115286 2 32 O
0.18920615 0.82678966 0.28910171 2 33 O
0.68723003 0.49303931 0.29088951 2 34 O
0.18542546 0.49702843 0.28732328 2 35 O
0.67052284 0.16174498 0.27647159 2 36 O
0.23540946 0.99306195 0.25215299 1 37 Zn
0.42994323 0.99032813 0.25189246 2 38 O
0.73539660 0.66210625 0.25445684 1 39 Zn
0.93004750 0.66096518 0.25321072 2 40 O
0.24404625 0.66205064 0.25209265 1 41 Zn
0.43902033 0.66139739 0.25342706 2 42 O
0.74393006 0.33788292 0.25085644 1 43 Zn
0.93587682 0.32874099 0.25285471 2 44 O
0.23537796 0.32929385 0.25203601 1 45 Zn
0.42973080 0.33376867 0.25201055 2 46 O
0.74388199 0.98551313 0.25075186 1 47 Zn
0.93618256 0.99510789 0.25303823 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
0.79304081 0.18140449 0.41702950 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: 147
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.7583 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5624 -92231.6449 -92231.6528 0.0213 -3.5017
Dipole moment in unit cell = 0.0000 0.0000 0.3936 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e
siesta: 2 -92231.5753 -92231.5556 -92231.5636 0.0150 -3.5245
Dipole moment in unit cell = 0.0000 0.0000 0.6113 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000295 Ry/Bohr/e
siesta: 3 -92231.5612 -92231.6071 -92231.6152 0.0120 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.7338 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 4 -92231.5607 -92231.5870 -92231.5951 0.0071 -3.5147
Dipole moment in unit cell = 0.0000 0.0000 0.7378 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000356 Ry/Bohr/e
siesta: 5 -92231.5609 -92231.5809 -92231.5889 0.0056 -3.5154
Dipole moment in unit cell = 0.0000 0.0000 0.7039 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e
siesta: 6 -92231.5602 -92231.5636 -92231.5715 0.0016 -3.5061
Dipole moment in unit cell = 0.0000 0.0000 0.6820 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: 7 -92231.5601 -92231.5621 -92231.5701 0.0011 -3.5058
Dipole moment in unit cell = 0.0000 0.0000 0.7139 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: 8 -92231.5599 -92231.5599 -92231.5679 0.0006 -3.5079
Dipole moment in unit cell = 0.0000 0.0000 0.7107 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e
siesta: 9 -92231.5598 -92231.5597 -92231.5677 0.0005 -3.5076
Dipole moment in unit cell = 0.0000 0.0000 0.7125 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e
siesta: 10 -92231.5599 -92231.5596 -92231.5676 0.0004 -3.5075
Dipole moment in unit cell = 0.0000 0.0000 0.7115 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5597
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.310563 -4.320299 -0.175491
----------------------------------------
Max 1.377739
Res 0.351708 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.190755 constrained
Stress-tensor-Voigt (kbar): -20.93 -29.00 -14.42 0.08 -0.50 1.45
(Free)E + p*V (eV/cell) -92190.8734
Target enthalpy (eV/cell) -92231.5677
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 0.209 1.978 1.981 1.971 1.982 1.970 0.008
0.004 0.002 0.002 0.008 0.234 0.177 0.228
2 11.211 0.470 0.207 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.230 0.172 0.223
3 11.360 0.567 0.189 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.233 0.253
4 11.200 0.490 0.195 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.233 0.154 0.215
5 11.248 0.460 0.225 1.976 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.192 0.236
6 11.225 0.498 0.205 1.974 1.980 1.974 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.216 0.378 0.223 1.982 1.973 1.978 1.982 1.971 0.003
0.006 0.007 0.003 0.006 0.243 0.242 0.217
15 11.224 0.407 0.212 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.228
17 11.209 0.381 0.219 1.981 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.006 0.240 0.241 0.212
19 11.211 0.407 0.204 1.981 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.204 0.368 0.225 1.983 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.242 0.242 0.213
23 11.217 0.376 0.282 1.985 1.977 1.960 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.216 0.210 0.234
25 11.193 0.376 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.219
26 11.214 0.395 0.211 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.226 0.231
27 11.205 0.387 0.218 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.403 0.205 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.227
29 11.210 0.394 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.211 0.380 0.224 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.204 0.390 0.211 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.231 0.437 0.188 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.209 0.408 0.201 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.198 0.383 0.214 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.197 0.371 0.226 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.349 0.231 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.342 0.236 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
52 11.172 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.175 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
61 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
63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.255 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.338 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 11.210 0.481 0.191 1.981 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 11.210 0.481 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 11.210 0.481 0.191 1.981 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 6.781 1.880 -0.045 1.664 1.884 1.671 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.785 1.885 -0.047 1.706 1.862 1.649 -0.085 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.737 1.827 -0.026 1.756 1.739 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.785 1.874 -0.043 1.697 1.850 1.681 -0.082 -0.132 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.711 1.832 -0.025 1.749 1.725 1.667 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.782 1.879 -0.045 1.705 1.860 1.647 -0.084 -0.137 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.874 -0.049 1.730 1.717 1.795 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.818 1.870 -0.050 1.739 1.755 1.780 -0.100 -0.105 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.802 1.874 -0.050 1.714 1.740 1.790 -0.090 -0.100 -0.111
0.008 0.007 0.005 0.008 0.007
20 6.790 1.873 -0.047 1.736 1.726 1.769 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.807 1.874 -0.050 1.715 1.731 1.805 -0.090 -0.099 -0.113
0.009 0.006 0.005 0.008 0.006
24 6.761 1.883 -0.056 1.761 1.710 1.731 -0.105 -0.099 -0.100
0.007 0.006 0.007 0.007 0.006
31 6.801 1.867 -0.045 1.760 1.743 1.752 -0.101 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.768 1.713 1.772 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.796 1.864 -0.043 1.763 1.736 1.750 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.043 1.765 1.723 1.765 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.766 1.742 1.759 -0.103 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
36 6.809 1.867 -0.047 1.779 1.708 1.774 -0.111 -0.088 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.820 1.860 -0.044 1.751 1.751 1.782 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.754 1.746 1.756 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.754 1.746 1.770 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.817 1.861 -0.044 1.761 1.756 1.763 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.749 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.757 1.755 1.760 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.743 1.780 -0.104 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.843 1.859 -0.048 1.768 1.780 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.644 -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 -0.037 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 2.644 1.213 0.015 0.226 0.383 0.302 0.060 0.024 0.074
0.073 0.064 0.068 0.060 0.083
mulliken: Qtot = 867.000
cgvc: Finished line minimization 57. Mean atomic displacement = 0.0119
* Maximum dynamic memory allocated = 1009 MB
siesta: ==============================
Begin CG move = 147
==============================
outcoor: Atomic coordinates (fractional):
1.01570591 0.65720665 0.37668656 1 1 Zn
0.50654283 0.66133039 0.37729778 1 2 Zn
1.00427847 0.31803866 0.39058797 1 3 Zn
0.49669981 0.32660778 0.37992152 1 4 Zn
1.00612283 0.99549952 0.37706839 1 5 Zn
0.52424972 1.00030325 0.37705500 1 6 Zn
0.68837258 0.66147284 0.38826698 2 7 O
0.19516374 0.66174374 0.38727386 2 8 O
0.68776729 0.30779673 0.38670420 2 9 O
0.18903522 0.32913631 0.38789805 2 10 O
0.70991164 1.02480482 0.39063584 2 11 O
0.18579611 0.99416105 0.38755109 2 12 O
0.23699641 0.16142887 0.35609374 1 13 Zn
0.43655662 0.15900507 0.35130115 2 14 O
0.74510496 0.82682817 0.35626459 1 15 Zn
0.93566398 0.82508152 0.35193963 2 16 O
0.24561549 0.82953542 0.35572512 1 17 Zn
0.44439757 0.83549106 0.35321394 2 18 O
0.74599311 0.49510137 0.35626844 1 19 Zn
0.93875802 0.48447297 0.35467145 2 20 O
0.23514704 0.49375969 0.35328053 1 21 Zn
0.43370626 0.49269779 0.35269656 2 22 O
0.73471121 0.16201171 0.33518296 1 23 Zn
0.92391218 0.16206862 0.35015530 2 24 O
0.47484199 0.16180492 0.28310051 1 25 Zn
0.99531636 0.82668443 0.28644591 1 26 Zn
0.49350581 0.82924411 0.28627585 1 27 Zn
0.99308100 0.49480171 0.28684084 1 28 Zn
0.49366429 0.49395190 0.28651379 1 29 Zn
0.99576975 0.16254382 0.28584652 1 30 Zn
0.18852259 0.16141924 0.28848286 2 31 O
0.68689957 0.83251747 0.29114091 2 32 O
0.18940844 0.82676353 0.28916291 2 33 O
0.68721454 0.49316767 0.29081535 2 34 O
0.18559578 0.49693720 0.28733793 2 35 O
0.67070660 0.16155899 0.27664403 2 36 O
0.23526505 0.99335694 0.25224751 1 37 Zn
0.43005113 0.99035544 0.25184655 2 38 O
0.73557314 0.66209188 0.25453450 1 39 Zn
0.93045264 0.66120817 0.25340905 2 40 O
0.24428802 0.66211998 0.25211283 1 41 Zn
0.43906668 0.66138108 0.25347977 2 42 O
0.74398497 0.33786135 0.25092043 1 43 Zn
0.93592311 0.32887526 0.25289128 2 44 O
0.23504827 0.32903426 0.25212185 1 45 Zn
0.42970131 0.33375054 0.25204997 2 46 O
0.74417650 0.98571028 0.25077257 1 47 Zn
0.93663230 0.99436218 0.25322090 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
0.79317003 0.18160368 0.41721530 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: 148
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4955 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 -92231.5725 -92231.4875 -92231.4955 0.0213 -3.5209
Dipole moment in unit cell = 0.0000 0.0000 2.1710 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001046 Ry/Bohr/e
siesta: 2 -92231.6610 -92231.5469 -92231.5549 0.0500 -3.5557
Dipole moment in unit cell = 0.0000 0.0000 0.7521 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e
siesta: 3 -92231.5692 -92231.5004 -92231.5085 0.0175 -3.5192
Dipole moment in unit cell = 0.0000 0.0000 0.7502 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e
siesta: 4 -92231.5692 -92231.5005 -92231.5084 0.0175 -3.5192
Dipole moment in unit cell = 0.0000 0.0000 0.6690 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 5 -92231.5686 -92231.5335 -92231.5415 0.0087 -3.5022
Dipole moment in unit cell = 0.0000 0.0000 0.6050 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000292 Ry/Bohr/e
siesta: 6 -92231.5686 -92231.5446 -92231.5526 0.0060 -3.5040
Dipole moment in unit cell = 0.0000 0.0000 0.6980 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e
siesta: 7 -92231.5680 -92231.5584 -92231.5665 0.0021 -3.5120
Dipole moment in unit cell = 0.0000 0.0000 0.6671 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 8 -92231.5679 -92231.5592 -92231.5672 0.0020 -3.5111
Dipole moment in unit cell = 0.0000 0.0000 0.6762 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 9 -92231.5678 -92231.5658 -92231.5738 0.0007 -3.5116
Dipole moment in unit cell = 0.0000 0.0000 0.6806 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 10 -92231.5678 -92231.5663 -92231.5743 0.0004 -3.5117
Dipole moment in unit cell = 0.0000 0.0000 0.6775 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5672
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.710528 -4.367752 -0.465343
----------------------------------------
Max 1.376915
Res 0.352935 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.246446 constrained
Stress-tensor-Voigt (kbar): -21.06 -28.83 -14.27 0.15 -0.42 1.48
(Free)E + p*V (eV/cell) -92190.9976
Target enthalpy (eV/cell) -92231.5752
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 0.471 0.210 1.978 1.982 1.971 1.981 1.970 0.008
0.004 0.002 0.003 0.008 0.234 0.178 0.228
2 11.211 0.470 0.207 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.230 0.172 0.223
3 11.361 0.567 0.190 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.234 0.254
4 11.197 0.485 0.197 1.977 1.977 1.976 1.982 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.155 0.215
5 11.246 0.457 0.226 1.976 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.192 0.236
6 11.228 0.501 0.204 1.974 1.980 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.218 0.381 0.221 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.006 0.243 0.241 0.217
15 11.223 0.407 0.212 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.228
17 11.208 0.378 0.221 1.982 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.006 0.240 0.241 0.213
19 11.211 0.409 0.203 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.224
21 11.204 0.365 0.228 1.984 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.242 0.242 0.214
23 11.217 0.376 0.281 1.985 1.978 1.960 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.216 0.209 0.234
25 11.193 0.376 0.222 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.218
26 11.214 0.395 0.211 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.226 0.231
27 11.207 0.390 0.216 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.401 0.206 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.227
29 11.209 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.213 0.381 0.223 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.205 0.393 0.209 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.230 0.437 0.188 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.209 0.408 0.201 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.199 0.384 0.214 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.198 0.372 0.225 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.223 0.235 0.228
49 11.167 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.351 0.230 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.342 0.236 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
52 11.173 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.168 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 0.227 0.224
54 11.176 0.338 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
61 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
63 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.880 -0.045 1.664 1.883 1.671 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.785 1.887 -0.048 1.708 1.859 1.648 -0.085 -0.138 -0.077
0.007 0.006 0.006 0.007 0.006
9 6.737 1.827 -0.026 1.757 1.739 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.783 1.875 -0.043 1.696 1.849 1.680 -0.082 -0.132 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.710 1.832 -0.025 1.750 1.724 1.666 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.781 1.879 -0.045 1.705 1.859 1.647 -0.084 -0.137 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.730 1.718 1.794 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.817 1.870 -0.050 1.740 1.756 1.779 -0.100 -0.105 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.802 1.874 -0.050 1.714 1.742 1.789 -0.090 -0.100 -0.111
0.008 0.007 0.005 0.008 0.007
20 6.789 1.873 -0.046 1.737 1.727 1.766 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.806 1.874 -0.050 1.715 1.730 1.804 -0.090 -0.099 -0.113
0.009 0.006 0.005 0.008 0.006
24 6.761 1.883 -0.056 1.761 1.710 1.733 -0.104 -0.099 -0.100
0.007 0.006 0.007 0.007 0.006
31 6.801 1.868 -0.045 1.760 1.741 1.752 -0.101 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.769 1.713 1.772 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.796 1.864 -0.043 1.763 1.736 1.751 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.767 1.741 1.761 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.867 -0.047 1.780 1.708 1.775 -0.111 -0.088 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.751 1.750 1.782 -0.101 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.754 1.745 1.756 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.817 1.861 -0.044 1.760 1.757 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.752 1.749 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.757 1.753 1.760 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.820 1.858 -0.044 1.763 1.743 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.052 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 -0.052 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 1.644 -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 -0.037 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 2.643 1.214 0.015 0.226 0.382 0.302 0.060 0.023 0.074
0.072 0.064 0.068 0.060 0.083
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 1010 MB
siesta: ==============================
Begin CG move = 148
==============================
outcoor: Atomic coordinates (fractional):
1.01482875 0.65743649 0.37670850 1 1 Zn
0.50643659 0.66118075 0.37728026 1 2 Zn
1.00437034 0.31814934 0.39059756 1 3 Zn
0.49656414 0.32655963 0.37992362 1 4 Zn
1.00610168 0.99547349 0.37706090 1 5 Zn
0.52419807 1.00003897 0.37705143 1 6 Zn
0.68830493 0.66147510 0.38825469 2 7 O
0.19447856 0.66175412 0.38723591 2 8 O
0.68783545 0.30791779 0.38669295 2 9 O
0.18905385 0.32889289 0.38781308 2 10 O
0.70971141 1.02472187 0.39061516 2 11 O
0.18594459 0.99432259 0.38745558 2 12 O
0.23692226 0.16147170 0.35598922 1 13 Zn
0.43657970 0.15888184 0.35128763 2 14 O
0.74513455 0.82685102 0.35627551 1 15 Zn
0.93562538 0.82525545 0.35176962 2 16 O
0.24548574 0.82953022 0.35572294 1 17 Zn
0.44447814 0.83549121 0.35315111 2 18 O
0.74591569 0.49508784 0.35628259 1 19 Zn
0.93871110 0.48427517 0.35467466 2 20 O
0.23515844 0.49378035 0.35334195 1 21 Zn
0.43367616 0.49283523 0.35270924 2 22 O
0.73464960 0.16197047 0.33521667 1 23 Zn
0.92375240 0.16205371 0.35017287 2 24 O
0.47482788 0.16179768 0.28309637 1 25 Zn
0.99534825 0.82672539 0.28623150 1 26 Zn
0.49343061 0.82928947 0.28625473 1 27 Zn
0.99311308 0.49476606 0.28689198 1 28 Zn
0.49359403 0.49389702 0.28651425 1 29 Zn
0.99564770 0.16255413 0.28585730 1 30 Zn
0.18840265 0.16137438 0.28836137 2 31 O
0.68677806 0.83252205 0.29114450 2 32 O
0.18934773 0.82677137 0.28914455 2 33 O
0.68721919 0.49312915 0.29083761 2 34 O
0.18554467 0.49696458 0.28733353 2 35 O
0.67065146 0.16161481 0.27659228 2 36 O
0.23530839 0.99326841 0.25221915 1 37 Zn
0.43001875 0.99034725 0.25186033 2 38 O
0.73552016 0.66209619 0.25451120 1 39 Zn
0.93033105 0.66113525 0.25334953 2 40 O
0.24421546 0.66209917 0.25210678 1 41 Zn
0.43905277 0.66138598 0.25346396 2 42 O
0.74396849 0.33786782 0.25090122 1 43 Zn
0.93590922 0.32883497 0.25288031 2 44 O
0.23514721 0.32911216 0.25209609 1 45 Zn
0.42971016 0.33375598 0.25203814 2 46 O
0.74408812 0.98565112 0.25076636 1 47 Zn
0.93649733 0.99458597 0.25316608 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
0.79313125 0.18154390 0.41715954 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: 149
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.7472 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000360 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5693 -92231.5916 -92231.5995 0.0031 -3.5077
Dipole moment in unit cell = 0.0000 0.0000 0.1914 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000092 Ry/Bohr/e
siesta: 2 -92231.5807 -92231.5679 -92231.5759 0.0151 -3.5131
Dipole moment in unit cell = 0.0000 0.0000 0.6813 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 3 -92231.5691 -92231.5887 -92231.5969 0.0021 -3.5078
Dipole moment in unit cell = 0.0000 0.0000 0.6745 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e
siesta: 4 -92231.5690 -92231.5867 -92231.5947 0.0018 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.6889 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e
siesta: 5 -92231.5690 -92231.5791 -92231.5871 0.0012 -3.5126
Dipole moment in unit cell = 0.0000 0.0000 0.6857 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e
siesta: 6 -92231.5689 -92231.5719 -92231.5799 0.0004 -3.5103
Dipole moment in unit cell = 0.0000 0.0000 0.6832 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5715
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.922230 -4.344497 -0.336693
----------------------------------------
Max 1.377196
Res 0.351999 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.175570 constrained
Stress-tensor-Voigt (kbar): -21.04 -28.89 -14.33 0.14 -0.44 1.47
(Free)E + p*V (eV/cell) -92190.9425
Target enthalpy (eV/cell) -92231.5795
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 0.471 0.210 1.978 1.982 1.971 1.981 1.970 0.008
0.004 0.002 0.003 0.008 0.234 0.177 0.228
2 11.211 0.470 0.207 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.230 0.172 0.223
3 11.361 0.567 0.190 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.234 0.253
4 11.198 0.487 0.196 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.215
5 11.247 0.457 0.226 1.976 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.192 0.236
6 11.227 0.500 0.204 1.974 1.980 1.975 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.217 0.380 0.222 1.982 1.974 1.978 1.982 1.971 0.003
0.006 0.007 0.003 0.006 0.243 0.241 0.217
15 11.224 0.407 0.212 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.228
17 11.208 0.379 0.220 1.982 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.006 0.240 0.241 0.213
19 11.211 0.408 0.204 1.981 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.204 0.366 0.227 1.983 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.242 0.242 0.214
23 11.217 0.376 0.282 1.985 1.978 1.960 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.216 0.210 0.234
25 11.193 0.376 0.222 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.219
26 11.214 0.395 0.211 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.226 0.231
27 11.207 0.389 0.217 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.401 0.206 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.227
29 11.210 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.212 0.381 0.223 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.205 0.392 0.209 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.230 0.437 0.188 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.209 0.408 0.201 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.224
43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.199 0.383 0.214 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.198 0.372 0.226 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.223 0.235 0.228
49 11.167 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.350 0.230 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.342 0.236 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
52 11.173 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.175 0.338 0.238 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
61 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
63 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.168 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 6.780 1.880 -0.045 1.664 1.883 1.671 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.785 1.887 -0.048 1.707 1.860 1.648 -0.085 -0.138 -0.078
0.007 0.006 0.006 0.007 0.006
9 6.737 1.827 -0.026 1.757 1.739 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.783 1.875 -0.043 1.696 1.849 1.680 -0.082 -0.132 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.711 1.832 -0.025 1.750 1.724 1.666 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.781 1.879 -0.045 1.705 1.859 1.647 -0.084 -0.137 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.730 1.718 1.794 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.818 1.870 -0.050 1.740 1.756 1.779 -0.100 -0.105 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.802 1.874 -0.050 1.714 1.741 1.789 -0.090 -0.100 -0.111
0.008 0.007 0.005 0.008 0.007
20 6.790 1.873 -0.046 1.737 1.727 1.767 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.807 1.874 -0.050 1.715 1.730 1.804 -0.090 -0.099 -0.113
0.009 0.006 0.005 0.008 0.006
24 6.761 1.883 -0.056 1.761 1.710 1.732 -0.104 -0.099 -0.100
0.007 0.006 0.007 0.007 0.006
31 6.801 1.867 -0.045 1.760 1.742 1.752 -0.101 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.768 1.713 1.772 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.796 1.864 -0.043 1.763 1.736 1.751 -0.102 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.809 1.864 -0.045 1.767 1.742 1.760 -0.103 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.867 -0.047 1.780 1.708 1.775 -0.111 -0.088 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.751 1.750 1.782 -0.101 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.754 1.745 1.756 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.817 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.752 1.749 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.757 1.754 1.760 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.743 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.759 1.779 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.644 -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 1.643 -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 2.643 1.213 0.015 0.226 0.382 0.302 0.060 0.024 0.074
0.072 0.064 0.068 0.060 0.083
mulliken: Qtot = 867.000
cgvc: Finished line minimization 58. Mean atomic displacement = 0.0083
* Maximum dynamic memory allocated = 1011 MB
siesta: ==============================
Begin CG move = 149
==============================
outcoor: Atomic coordinates (fractional):
1.01496714 0.65719494 0.37669949 1 1 Zn
0.50619224 0.66120123 0.37719685 1 2 Zn
1.00450278 0.31821160 0.39056523 1 3 Zn
0.49681949 0.32701471 0.37992908 1 4 Zn
1.00571419 0.99555326 0.37714971 1 5 Zn
0.52404643 1.00051901 0.37701235 1 6 Zn
0.68803022 0.66165541 0.38831609 2 7 O
0.19653211 0.66164940 0.38737182 2 8 O
0.68762134 0.30761991 0.38661467 2 9 O
0.18903926 0.32882777 0.38778657 2 10 O
0.70972499 1.02492932 0.39056341 2 11 O
0.18564951 0.99417060 0.38759292 2 12 O
0.23670377 0.16135041 0.35565813 1 13 Zn
0.43645866 0.15904987 0.35128003 2 14 O
0.74504437 0.82701212 0.35627755 1 15 Zn
0.93539808 0.82497872 0.35227842 2 16 O
0.24530529 0.82966197 0.35579146 1 17 Zn
0.44341476 0.83593843 0.35332956 2 18 O
0.74585751 0.49524887 0.35630705 1 19 Zn
0.93877663 0.48488817 0.35476693 2 20 O
0.23531949 0.49350114 0.35318716 1 21 Zn
0.43407069 0.49318420 0.35249987 2 22 O
0.73519353 0.16199472 0.33554745 1 23 Zn
0.92376954 0.16238525 0.35018946 2 24 O
0.47485366 0.16185350 0.28305516 1 25 Zn
0.99507760 0.82674107 0.28627238 1 26 Zn
0.49345079 0.82919292 0.28631638 1 27 Zn
0.99342598 0.49494819 0.28694052 1 28 Zn
0.49394080 0.49395384 0.28647604 1 29 Zn
0.99582616 0.16245656 0.28595755 1 30 Zn
0.18863361 0.16156230 0.28863140 2 31 O
0.68689674 0.83239172 0.29101415 2 32 O
0.18887440 0.82684890 0.28901859 2 33 O
0.68717089 0.49312767 0.29077911 2 34 O
0.18583042 0.49693203 0.28729511 2 35 O
0.67026228 0.16157652 0.27653404 2 36 O
0.23521311 0.99349565 0.25227912 1 37 Zn
0.42983644 0.99037248 0.25190937 2 38 O
0.73584709 0.66207059 0.25449751 1 39 Zn
0.93091620 0.66122252 0.25344974 2 40 O
0.24412969 0.66221202 0.25209372 1 41 Zn
0.43901151 0.66170972 0.25348663 2 42 O
0.74398355 0.33778670 0.25096176 1 43 Zn
0.93593905 0.32866629 0.25299787 2 44 O
0.23508401 0.32901627 0.25213253 1 45 Zn
0.42954885 0.33353659 0.25204210 2 46 O
0.74436465 0.98577011 0.25078410 1 47 Zn
0.93679743 0.99434183 0.25336848 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
0.79342056 0.18177799 0.41718518 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: 150
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.5946 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5774 -92231.5412 -92231.5492 0.0211 -3.5168
Dipole moment in unit cell = 0.0000 0.0000 1.2193 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e
siesta: 2 -92231.5935 -92231.5679 -92231.5760 0.0213 -3.5191
Dipole moment in unit cell = 0.0000 0.0000 0.7521 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e
siesta: 3 -92231.5753 -92231.5504 -92231.5582 0.0151 -3.5155
Dipole moment in unit cell = 0.0000 0.0000 0.7021 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e
siesta: 4 -92231.5747 -92231.5549 -92231.5629 0.0123 -3.5124
Dipole moment in unit cell = 0.0000 0.0000 0.6513 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e
siesta: 5 -92231.5751 -92231.5630 -92231.5710 0.0069 -3.5077
Dipole moment in unit cell = 0.0000 0.0000 0.7025 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e
siesta: 6 -92231.5746 -92231.5704 -92231.5784 0.0022 -3.5137
Dipole moment in unit cell = 0.0000 0.0000 0.6768 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 7 -92231.5745 -92231.5709 -92231.5789 0.0024 -3.5133
Dipole moment in unit cell = 0.0000 0.0000 0.6675 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 8 -92231.5744 -92231.5735 -92231.5815 0.0005 -3.5122
Dipole moment in unit cell = 0.0000 0.0000 0.6664 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5736
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.829988 -4.453378 -0.382136
----------------------------------------
Max 1.377408
Res 0.352810 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.273523 constrained
Stress-tensor-Voigt (kbar): -20.87 -28.92 -14.08 0.14 -0.46 1.52
(Free)E + p*V (eV/cell) -92191.1804
Target enthalpy (eV/cell) -92231.5816
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 0.475 0.208 1.978 1.982 1.971 1.981 1.970 0.008
0.004 0.002 0.002 0.009 0.234 0.176 0.228
2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.972 0.007
0.004 0.001 0.002 0.008 0.231 0.172 0.223
3 11.360 0.565 0.190 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.234 0.254
4 11.198 0.486 0.196 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.214
5 11.247 0.457 0.226 1.976 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.192 0.237
6 11.226 0.499 0.204 1.974 1.980 1.974 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.216 0.379 0.222 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.241 0.217
15 11.224 0.408 0.211 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.228
17 11.208 0.378 0.221 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.212 0.410 0.203 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.223
21 11.205 0.366 0.227 1.984 1.972 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.243 0.242 0.214
23 11.217 0.374 0.282 1.985 1.977 1.961 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.216 0.210 0.234
25 11.192 0.375 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.219
26 11.214 0.395 0.211 1.981 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
27 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.402 0.206 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.227
29 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.211 0.380 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.205 0.393 0.209 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.231 0.438 0.188 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.208 0.407 0.201 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.195 0.367 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.198 0.383 0.214 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.198 0.373 0.225 1.981 1.976 1.975 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.350 0.230 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.342 0.236 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
52 11.174 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.168 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 0.227 0.224
54 11.176 0.339 0.237 1.981 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 11.154 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
63 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.230 0.229
65 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 0.227 0.229
67 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.881 -0.045 1.663 1.882 1.671 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.781 1.888 -0.048 1.705 1.858 1.647 -0.084 -0.138 -0.079
0.007 0.006 0.006 0.006 0.005
9 6.738 1.827 -0.027 1.758 1.739 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.782 1.875 -0.043 1.697 1.848 1.679 -0.082 -0.131 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.711 1.832 -0.025 1.750 1.723 1.667 -0.101 -0.090 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.779 1.880 -0.045 1.705 1.857 1.646 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.874 -0.049 1.730 1.718 1.794 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.817 1.869 -0.050 1.738 1.758 1.778 -0.099 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
18 6.801 1.874 -0.049 1.714 1.742 1.787 -0.090 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.790 1.873 -0.046 1.737 1.728 1.766 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.808 1.874 -0.050 1.716 1.730 1.806 -0.090 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.763 1.883 -0.056 1.762 1.711 1.733 -0.105 -0.099 -0.100
0.007 0.006 0.007 0.007 0.006
31 6.803 1.867 -0.046 1.763 1.741 1.754 -0.102 -0.104 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.768 1.713 1.771 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.796 1.864 -0.043 1.762 1.737 1.750 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.044 1.766 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.808 1.867 -0.046 1.778 1.709 1.773 -0.110 -0.089 -0.108
0.008 0.007 0.006 0.008 0.006
38 6.819 1.860 -0.044 1.751 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.801 1.859 -0.041 1.754 1.745 1.758 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.759 1.756 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.752 1.750 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.811 1.860 -0.043 1.756 1.754 1.760 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.820 1.858 -0.044 1.763 1.743 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.766 1.778 1.775 -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 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.052 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 -0.052 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 1.874 1.644 -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 1.642 -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 1.874 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 1.874 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 2.645 1.217 0.015 0.227 0.380 0.301 0.060 0.025 0.074
0.072 0.064 0.068 0.059 0.082
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 1011 MB
siesta: ==============================
Begin CG move = 150
==============================
outcoor: Atomic coordinates (fractional):
1.01492866 0.65726210 0.37670200 1 1 Zn
0.50626018 0.66119553 0.37722004 1 2 Zn
1.00446596 0.31819429 0.39057422 1 3 Zn
0.49674850 0.32688819 0.37992756 1 4 Zn
1.00582193 0.99553108 0.37712502 1 5 Zn
0.52408859 1.00038554 0.37702322 1 6 Zn
0.68810659 0.66160528 0.38829902 2 7 O
0.19596116 0.66167852 0.38733404 2 8 O
0.68768087 0.30770273 0.38663643 2 9 O
0.18904332 0.32884587 0.38779394 2 10 O
0.70972121 1.02487164 0.39057780 2 11 O
0.18573155 0.99421286 0.38755473 2 12 O
0.23676452 0.16138413 0.35575018 1 13 Zn
0.43649231 0.15900315 0.35128214 2 14 O
0.74506944 0.82696733 0.35627698 1 15 Zn
0.93546128 0.82505566 0.35213696 2 16 O
0.24535546 0.82962534 0.35577241 1 17 Zn
0.44371041 0.83581409 0.35327995 2 18 O
0.74587368 0.49520410 0.35630025 1 19 Zn
0.93875841 0.48471774 0.35474128 2 20 O
0.23527471 0.49357877 0.35323020 1 21 Zn
0.43396100 0.49308717 0.35255808 2 22 O
0.73504230 0.16198798 0.33545549 1 23 Zn
0.92376478 0.16229307 0.35018485 2 24 O
0.47484649 0.16183798 0.28306662 1 25 Zn
0.99515285 0.82673671 0.28626101 1 26 Zn
0.49344518 0.82921976 0.28629924 1 27 Zn
0.99333898 0.49489755 0.28692703 1 28 Zn
0.49384439 0.49393804 0.28648666 1 29 Zn
0.99577654 0.16248368 0.28592968 1 30 Zn
0.18856939 0.16151005 0.28855632 2 31 O
0.68686374 0.83242796 0.29105039 2 32 O
0.18900600 0.82682735 0.28905361 2 33 O
0.68718432 0.49312808 0.29079537 2 34 O
0.18575098 0.49694108 0.28730579 2 35 O
0.67037048 0.16158717 0.27655023 2 36 O
0.23523960 0.99343247 0.25226245 1 37 Zn
0.42988713 0.99036546 0.25189574 2 38 O
0.73575619 0.66207771 0.25450132 1 39 Zn
0.93075351 0.66119826 0.25342188 2 40 O
0.24415353 0.66218065 0.25209735 1 41 Zn
0.43902299 0.66161971 0.25348033 2 42 O
0.74397936 0.33780925 0.25094493 1 43 Zn
0.93593076 0.32871319 0.25296518 2 44 O
0.23510158 0.32904293 0.25212240 1 45 Zn
0.42959370 0.33359759 0.25204100 2 46 O
0.74428776 0.98573703 0.25077917 1 47 Zn
0.93671399 0.99440971 0.25331221 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
0.79334012 0.18171291 0.41717805 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: 151
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.6937 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5758 -92231.5834 -92231.5914 0.0252 -3.5103
Dipole moment in unit cell = 0.0000 0.0000 0.5053 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000244 Ry/Bohr/e
siesta: 2 -92231.5780 -92231.5753 -92231.5833 0.0058 -3.5142
Dipole moment in unit cell = 0.0000 0.0000 0.5585 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e
siesta: 3 -92231.5767 -92231.5770 -92231.5851 0.0051 -3.5134
Dipole moment in unit cell = 0.0000 0.0000 0.6809 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 4 -92231.5759 -92231.5755 -92231.5836 0.0024 -3.5156
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: 5 -92231.5758 -92231.5754 -92231.5834 0.0020 -3.5152
Dipole moment in unit cell = 0.0000 0.0000 0.6731 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: 6 -92231.5756 -92231.5753 -92231.5833 0.0008 -3.5117
Dipole moment in unit cell = 0.0000 0.0000 0.6629 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 7 -92231.5756 -92231.5754 -92231.5835 0.0003 -3.5115
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: E_KS(eV) = -92231.5754
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.839338 -4.413377 -0.364914
----------------------------------------
Max 1.376810
Res 0.351885 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.166024 constrained
Stress-tensor-Voigt (kbar): -20.93 -28.93 -14.14 0.14 -0.45 1.51
(Free)E + p*V (eV/cell) -92191.1053
Target enthalpy (eV/cell) -92231.5834
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 1.978 1.982 1.971 1.981 1.970 0.008
0.004 0.002 0.002 0.009 0.234 0.176 0.228
2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.972 0.007
0.004 0.001 0.002 0.008 0.230 0.172 0.223
3 11.360 0.566 0.190 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.234 0.254
4 11.198 0.486 0.196 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.214
5 11.247 0.457 0.226 1.976 1.977 1.973 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.192 0.236
6 11.226 0.499 0.204 1.974 1.980 1.974 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.216 0.379 0.222 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.241 0.217
15 11.224 0.408 0.211 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.228
17 11.208 0.378 0.221 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.212 0.410 0.203 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.225 0.233 0.223
21 11.205 0.366 0.227 1.984 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.243 0.242 0.214
23 11.217 0.375 0.282 1.985 1.977 1.961 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.216 0.210 0.234
25 11.192 0.375 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.219
26 11.214 0.395 0.211 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
27 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.402 0.206 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.227
29 11.209 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.212 0.380 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.205 0.392 0.209 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.231 0.438 0.188 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.208 0.407 0.201 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.195 0.367 0.228 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.198 0.383 0.214 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.198 0.373 0.225 1.981 1.976 1.975 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.350 0.230 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.342 0.236 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
52 11.174 0.335 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.176 0.339 0.238 1.981 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 11.154 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
63 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.230 0.229
65 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 0.227 0.229
67 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 1.981 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.880 -0.045 1.663 1.882 1.672 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.782 1.888 -0.048 1.705 1.859 1.647 -0.084 -0.138 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.738 1.827 -0.027 1.758 1.739 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.783 1.875 -0.043 1.697 1.848 1.680 -0.082 -0.131 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.711 1.832 -0.025 1.750 1.724 1.667 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.780 1.880 -0.045 1.705 1.858 1.646 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.799 1.874 -0.049 1.730 1.718 1.794 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.817 1.870 -0.050 1.738 1.757 1.779 -0.099 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
18 6.801 1.874 -0.050 1.714 1.742 1.787 -0.090 -0.100 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.790 1.873 -0.047 1.737 1.728 1.766 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.807 1.874 -0.050 1.716 1.730 1.805 -0.090 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.762 1.883 -0.056 1.761 1.711 1.733 -0.105 -0.099 -0.100
0.007 0.006 0.007 0.007 0.006
31 6.802 1.867 -0.046 1.762 1.741 1.753 -0.102 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.768 1.713 1.772 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.796 1.864 -0.043 1.762 1.737 1.750 -0.101 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.808 1.867 -0.047 1.778 1.708 1.773 -0.110 -0.089 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.751 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.754 1.745 1.757 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.754 1.760 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.820 1.858 -0.044 1.763 1.743 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.766 1.779 1.775 -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 1.812 -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 -0.052 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 1.644 -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 -0.037 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 1.874 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 2.644 1.216 0.015 0.226 0.380 0.301 0.060 0.024 0.074
0.072 0.064 0.068 0.059 0.082
mulliken: Qtot = 867.000
cgvc: Finished line minimization 59. Mean atomic displacement = 0.0060
* Maximum dynamic memory allocated = 1012 MB
siesta: ==============================
Begin CG move = 151
==============================
outcoor: Atomic coordinates (fractional):
1.01573322 0.65722270 0.37685500 1 1 Zn
0.50585554 0.66146633 0.37714047 1 2 Zn
1.00467675 0.31842939 0.39057249 1 3 Zn
0.49665920 0.32713060 0.37987665 1 4 Zn
1.00566642 0.99562088 0.37722885 1 5 Zn
0.52386455 1.00081198 0.37698303 1 6 Zn
0.68770529 0.66178714 0.38833588 2 7 O
0.19660927 0.66131233 0.38738264 2 8 O
0.68765079 0.30765801 0.38657568 2 9 O
0.18912451 0.32850090 0.38765984 2 10 O
0.70959032 1.02493822 0.39054496 2 11 O
0.18541284 0.99450602 0.38758672 2 12 O
0.23651397 0.16118749 0.35561233 1 13 Zn
0.43638538 0.15940172 0.35127418 2 14 O
0.74493540 0.82706045 0.35629299 1 15 Zn
0.93528153 0.82489941 0.35247172 2 16 O
0.24499908 0.82979884 0.35579959 1 17 Zn
0.44306506 0.83631388 0.35340160 2 18 O
0.74575656 0.49537855 0.35632097 1 19 Zn
0.93870559 0.48492206 0.35483051 2 20 O
0.23544710 0.49345658 0.35313923 1 21 Zn
0.43430927 0.49328306 0.35233905 2 22 O
0.73475006 0.16196467 0.33527752 1 23 Zn
0.92387003 0.16261345 0.35023749 2 24 O
0.47486898 0.16176785 0.28307165 1 25 Zn
0.99507627 0.82672218 0.28626293 1 26 Zn
0.49335887 0.82933879 0.28637104 1 27 Zn
0.99370089 0.49489091 0.28700732 1 28 Zn
0.49380178 0.49394099 0.28641656 1 29 Zn
0.99575449 0.16245146 0.28602240 1 30 Zn
0.18865303 0.16163763 0.28867741 2 31 O
0.68693975 0.83226097 0.29094593 2 32 O
0.18841519 0.82694021 0.28894275 2 33 O
0.68730806 0.49314787 0.29077352 2 34 O
0.18597601 0.49691692 0.28724173 2 35 O
0.67031264 0.16156846 0.27672712 2 36 O
0.23519973 0.99355370 0.25229233 1 37 Zn
0.42963527 0.99031285 0.25193994 2 38 O
0.73593017 0.66202654 0.25446116 1 39 Zn
0.93122183 0.66114981 0.25347513 2 40 O
0.24411491 0.66230782 0.25209290 1 41 Zn
0.43894734 0.66180519 0.25348621 2 42 O
0.74396624 0.33762031 0.25099666 1 43 Zn
0.93602712 0.32858634 0.25308974 2 44 O
0.23522350 0.32902962 0.25209606 1 45 Zn
0.42941100 0.33354353 0.25202558 2 46 O
0.74432441 0.98590800 0.25080159 1 47 Zn
0.93689453 0.99448374 0.25345655 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
0.79361471 0.18191756 0.41722589 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: 152
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.5682 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5803 -92231.5675 -92231.5756 0.0257 -3.5117
Dipole moment in unit cell = 0.0000 0.0000 1.6487 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000795 Ry/Bohr/e
siesta: 2 -92231.6175 -92231.5703 -92231.5783 0.0309 -3.5566
Dipole moment in unit cell = 0.0000 0.0000 0.7772 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000375 Ry/Bohr/e
siesta: 3 -92231.5794 -92231.5695 -92231.5773 0.0201 -3.5163
Dipole moment in unit cell = 0.0000 0.0000 0.7721 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000372 Ry/Bohr/e
siesta: 4 -92231.5793 -92231.5695 -92231.5775 0.0201 -3.5162
Dipole moment in unit cell = 0.0000 0.0000 0.6461 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 5 -92231.5795 -92231.5764 -92231.5844 0.0033 -3.5085
Dipole moment in unit cell = 0.0000 0.0000 0.5881 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e
siesta: 6 -92231.5793 -92231.5771 -92231.5851 0.0033 -3.5087
Dipole moment in unit cell = 0.0000 0.0000 0.6675 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 7 -92231.5788 -92231.5777 -92231.5858 0.0012 -3.5132
Dipole moment in unit cell = 0.0000 0.0000 0.6466 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e
siesta: 8 -92231.5788 -92231.5780 -92231.5860 0.0010 -3.5122
Dipole moment in unit cell = 0.0000 0.0000 0.6624 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e
siesta: 9 -92231.5787 -92231.5782 -92231.5862 0.0003 -3.5119
Dipole moment in unit cell = 0.0000 0.0000 0.6618 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5785
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.856281 -4.494394 -0.337621
----------------------------------------
Max 1.376834
Res 0.351894 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.111082 constrained
Stress-tensor-Voigt (kbar): -20.98 -28.96 -14.14 0.14 -0.47 1.44
(Free)E + p*V (eV/cell) -92191.0573
Target enthalpy (eV/cell) -92231.5865
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 0.475 0.209 1.978 1.982 1.971 1.981 1.970 0.008
0.004 0.002 0.003 0.009 0.234 0.177 0.228
2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.972 0.007
0.004 0.001 0.002 0.008 0.230 0.172 0.223
3 11.359 0.564 0.191 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.234 0.254
4 11.197 0.485 0.196 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.215
5 11.247 0.457 0.226 1.976 1.977 1.972 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.192 0.236
6 11.226 0.499 0.205 1.974 1.980 1.974 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.214 0.376 0.223 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.217
15 11.225 0.409 0.211 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.228
17 11.209 0.379 0.221 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.212 0.411 0.202 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.223
21 11.205 0.365 0.228 1.984 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.243 0.242 0.214
23 11.216 0.374 0.282 1.985 1.978 1.960 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.217 0.209 0.234
25 11.192 0.374 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.219
26 11.214 0.395 0.211 1.981 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
27 11.209 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.402 0.206 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.227
29 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.211 0.379 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.205 0.392 0.210 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.231 0.438 0.187 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.208 0.407 0.202 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.195 0.368 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.197 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.199 0.374 0.225 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.223 0.235 0.228
49 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.350 0.230 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.342 0.236 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
52 11.174 0.336 0.239 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.168 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 0.227 0.224
54 11.177 0.340 0.237 1.981 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
61 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
63 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.243 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 0.190 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.881 -0.045 1.664 1.882 1.671 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.782 1.888 -0.048 1.705 1.858 1.648 -0.084 -0.138 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.737 1.827 -0.027 1.757 1.739 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.783 1.874 -0.043 1.697 1.848 1.680 -0.082 -0.131 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.710 1.832 -0.025 1.749 1.723 1.666 -0.101 -0.090 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.780 1.880 -0.045 1.706 1.857 1.647 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.730 1.718 1.795 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.816 1.869 -0.050 1.737 1.758 1.777 -0.099 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
18 6.801 1.874 -0.050 1.714 1.743 1.786 -0.090 -0.101 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.789 1.873 -0.046 1.738 1.727 1.765 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.808 1.874 -0.050 1.716 1.730 1.807 -0.091 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.762 1.883 -0.056 1.761 1.710 1.733 -0.105 -0.099 -0.101
0.007 0.006 0.007 0.007 0.006
31 6.803 1.867 -0.046 1.763 1.741 1.754 -0.102 -0.104 -0.104
0.008 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.768 1.713 1.771 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.797 1.864 -0.043 1.762 1.737 1.750 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.867 -0.047 1.780 1.709 1.774 -0.111 -0.088 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.751 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.753 1.744 1.758 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.815 1.861 -0.044 1.759 1.756 1.761 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.754 1.760 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.771 1.759 1.778 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.860 -0.048 1.766 1.778 1.775 -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 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.052 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 -0.052 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 1.874 1.644 -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 1.874 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 1.874 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 2.645 1.218 0.015 0.226 0.381 0.301 0.060 0.024 0.074
0.072 0.064 0.068 0.059 0.082
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 1013 MB
siesta: ==============================
Begin CG move = 152
==============================
outcoor: Atomic coordinates (fractional):
1.01558766 0.65722983 0.37682732 1 1 Zn
0.50592875 0.66141734 0.37715487 1 2 Zn
1.00463862 0.31838686 0.39057280 1 3 Zn
0.49667536 0.32708675 0.37988586 1 4 Zn
1.00569455 0.99560463 0.37721007 1 5 Zn
0.52390508 1.00073483 0.37699030 1 6 Zn
0.68777789 0.66175424 0.38832921 2 7 O
0.19649202 0.66137858 0.38737384 2 8 O
0.68765623 0.30766610 0.38658667 2 9 O
0.18910982 0.32856331 0.38768410 2 10 O
0.70961400 1.02492617 0.39055090 2 11 O
0.18547050 0.99445298 0.38758093 2 12 O
0.23655930 0.16122306 0.35563727 1 13 Zn
0.43640473 0.15932961 0.35127562 2 14 O
0.74495966 0.82704361 0.35629009 1 15 Zn
0.93531405 0.82492768 0.35241115 2 16 O
0.24506355 0.82976745 0.35579467 1 17 Zn
0.44318182 0.83622346 0.35337959 2 18 O
0.74577775 0.49534699 0.35631722 1 19 Zn
0.93871515 0.48488510 0.35481437 2 20 O
0.23541591 0.49347868 0.35315569 1 21 Zn
0.43424626 0.49324762 0.35237867 2 22 O
0.73480293 0.16196889 0.33530972 1 23 Zn
0.92385099 0.16255549 0.35022797 2 24 O
0.47486491 0.16178054 0.28307074 1 25 Zn
0.99509013 0.82672481 0.28626259 1 26 Zn
0.49337449 0.82931726 0.28635805 1 27 Zn
0.99363541 0.49489212 0.28699280 1 28 Zn
0.49380949 0.49394046 0.28642924 1 29 Zn
0.99575848 0.16245729 0.28600562 1 30 Zn
0.18863790 0.16161455 0.28865550 2 31 O
0.68692600 0.83229118 0.29096483 2 32 O
0.18852208 0.82691979 0.28896281 2 33 O
0.68728568 0.49314429 0.29077747 2 34 O
0.18593530 0.49692129 0.28725332 2 35 O
0.67032311 0.16157184 0.27669512 2 36 O
0.23520694 0.99353176 0.25228692 1 37 Zn
0.42968084 0.99032237 0.25193195 2 38 O
0.73589870 0.66203580 0.25446843 1 39 Zn
0.93113710 0.66115858 0.25346550 2 40 O
0.24412189 0.66228481 0.25209370 1 41 Zn
0.43896103 0.66177163 0.25348515 2 42 O
0.74396862 0.33765449 0.25098730 1 43 Zn
0.93600969 0.32860929 0.25306720 2 44 O
0.23520144 0.32903203 0.25210082 1 45 Zn
0.42944406 0.33355331 0.25202837 2 46 O
0.74431778 0.98587707 0.25079753 1 47 Zn
0.93686187 0.99447035 0.25343044 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
0.79356503 0.18188054 0.41721724 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: 153
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.6815 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5790 -92231.5804 -92231.5885 0.0059 -3.5122
Dipole moment in unit cell = 0.0000 0.0000 0.4795 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e
siesta: 2 -92231.5807 -92231.5790 -92231.5871 0.0055 -3.5083
Dipole moment in unit cell = 0.0000 0.0000 0.6520 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e
siesta: 3 -92231.5790 -92231.5802 -92231.5883 0.0050 -3.5116
Dipole moment in unit cell = 0.0000 0.0000 0.6491 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e
siesta: 4 -92231.5791 -92231.5797 -92231.5878 0.0026 -3.5119
Dipole moment in unit cell = 0.0000 0.0000 0.6665 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: 5 -92231.5791 -92231.5793 -92231.5873 0.0010 -3.5126
Dipole moment in unit cell = 0.0000 0.0000 0.6647 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 6 -92231.5790 -92231.5790 -92231.5871 0.0002 -3.5120
Dipole moment in unit cell = 0.0000 0.0000 0.6627 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5790
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.857737 -4.495925 -0.361761
----------------------------------------
Max 1.376871
Res 0.351730 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.067422 constrained
Stress-tensor-Voigt (kbar): -20.97 -28.95 -14.13 0.14 -0.46 1.45
(Free)E + p*V (eV/cell) -92191.0746
Target enthalpy (eV/cell) -92231.5870
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 0.475 0.209 1.978 1.982 1.971 1.981 1.970 0.008
0.004 0.002 0.003 0.009 0.234 0.177 0.228
2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.972 0.007
0.004 0.001 0.002 0.008 0.230 0.172 0.223
3 11.359 0.565 0.191 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.234 0.254
4 11.197 0.485 0.196 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.215
5 11.247 0.457 0.226 1.976 1.977 1.972 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.192 0.236
6 11.226 0.499 0.205 1.974 1.980 1.974 1.976 1.975 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.215 0.377 0.223 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.217
15 11.225 0.409 0.211 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.228
17 11.209 0.379 0.221 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.212 0.411 0.202 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.223
21 11.205 0.365 0.227 1.984 1.973 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.243 0.242 0.214
23 11.216 0.374 0.282 1.985 1.977 1.960 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.234
25 11.192 0.374 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.219
26 11.214 0.395 0.211 1.981 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
27 11.209 0.392 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.402 0.206 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.227
29 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.212 0.379 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.205 0.392 0.210 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.231 0.438 0.188 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.208 0.407 0.202 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.195 0.368 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.198 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.199 0.374 0.225 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.350 0.230 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.342 0.236 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
52 11.174 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.168 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 0.227 0.224
54 11.177 0.340 0.237 1.981 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
61 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
63 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.243 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 0.190 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.779 1.881 -0.045 1.664 1.882 1.671 -0.080 -0.142 -0.080
0.007 0.006 0.006 0.006 0.005
8 6.782 1.888 -0.048 1.705 1.858 1.648 -0.084 -0.138 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.737 1.827 -0.027 1.758 1.739 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.783 1.874 -0.043 1.697 1.848 1.680 -0.082 -0.131 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.710 1.832 -0.025 1.749 1.723 1.666 -0.101 -0.090 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.780 1.880 -0.045 1.706 1.857 1.647 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.730 1.718 1.795 -0.092 -0.097 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.816 1.869 -0.050 1.737 1.758 1.777 -0.099 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
18 6.801 1.874 -0.050 1.714 1.743 1.786 -0.090 -0.101 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.789 1.873 -0.046 1.737 1.727 1.766 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.808 1.874 -0.050 1.716 1.730 1.806 -0.091 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.762 1.883 -0.056 1.761 1.710 1.733 -0.105 -0.099 -0.101
0.007 0.006 0.007 0.007 0.006
31 6.803 1.867 -0.046 1.763 1.741 1.754 -0.102 -0.104 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.796 1.864 -0.043 1.768 1.713 1.771 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.796 1.864 -0.043 1.762 1.737 1.750 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.811 1.867 -0.047 1.780 1.709 1.774 -0.111 -0.089 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.751 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.753 1.745 1.758 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.759 1.756 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.754 1.760 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.771 1.759 1.778 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.860 -0.048 1.766 1.778 1.775 -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 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.052 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 -0.052 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 1.874 1.644 -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 1.874 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 1.874 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 2.645 1.218 0.015 0.226 0.381 0.301 0.060 0.024 0.074
0.072 0.064 0.068 0.059 0.082
mulliken: Qtot = 867.000
cgvc: Finished line minimization 60. Mean atomic displacement = 0.0049
* Maximum dynamic memory allocated = 1013 MB
siesta: ==============================
Begin CG move = 153
==============================
outcoor: Atomic coordinates (fractional):
1.01574022 0.65735052 0.37695620 1 1 Zn
0.50563538 0.66180147 0.37713414 1 2 Zn
1.00463311 0.31861965 0.39057590 1 3 Zn
0.49646349 0.32717968 0.37984243 1 4 Zn
1.00549590 0.99575198 0.37727214 1 5 Zn
0.52395198 1.00142841 0.37702661 1 6 Zn
0.68707586 0.66188445 0.38831884 2 7 O
0.19639603 0.66099199 0.38735622 2 8 O
0.68779730 0.30780915 0.38653737 2 9 O
0.18942688 0.32838340 0.38747961 2 10 O
0.70937195 1.02503347 0.39050192 2 11 O
0.18534598 0.99480859 0.38754867 2 12 O
0.23657324 0.16108415 0.35575564 1 13 Zn
0.43623322 0.15985140 0.35122105 2 14 O
0.74487943 0.82697532 0.35633141 1 15 Zn
0.93542392 0.82471782 0.35252225 2 16 O
0.24475723 0.82991753 0.35575401 1 17 Zn
0.44297202 0.83677911 0.35339985 2 18 O
0.74565692 0.49553685 0.35634721 1 19 Zn
0.93868706 0.48494936 0.35492872 2 20 O
0.23559687 0.49327269 0.35311455 1 21 Zn
0.43437041 0.49326994 0.35219189 2 22 O
0.73490755 0.16192881 0.33543755 1 23 Zn
0.92370778 0.16277549 0.35034143 2 24 O
0.47469386 0.16178644 0.28311100 1 25 Zn
0.99491679 0.82666016 0.28638022 1 26 Zn
0.49328874 0.82950278 0.28640553 1 27 Zn
0.99371487 0.49462450 0.28708189 1 28 Zn
0.49365328 0.49392733 0.28633247 1 29 Zn
0.99571232 0.16252018 0.28609229 1 30 Zn
0.18856199 0.16164297 0.28855116 2 31 O
0.68692768 0.83215719 0.29091365 2 32 O
0.18804118 0.82700691 0.28895155 2 33 O
0.68748467 0.49316186 0.29076005 2 34 O
0.18616482 0.49694595 0.28718543 2 35 O
0.67013833 0.16150638 0.27663695 2 36 O
0.23509874 0.99358666 0.25226674 1 37 Zn
0.42947471 0.99025623 0.25193755 2 38 O
0.73598158 0.66187975 0.25441384 1 39 Zn
0.93137818 0.66093149 0.25347090 2 40 O
0.24424184 0.66237696 0.25207173 1 41 Zn
0.43885994 0.66184444 0.25348320 2 42 O
0.74408277 0.33763545 0.25100335 1 43 Zn
0.93609521 0.32863645 0.25314977 2 44 O
0.23510496 0.32895829 0.25204872 1 45 Zn
0.42943397 0.33352758 0.25199229 2 46 O
0.74423354 0.98596575 0.25080084 1 47 Zn
0.93673648 0.99479774 0.25346726 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
0.79360234 0.18201069 0.41713235 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: 154
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.7519 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5807 -92231.6009 -92231.6089 0.0227 -3.5073
Dipole moment in unit cell = 0.0000 0.0000 0.1190 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000057 Ry/Bohr/e
siesta: 2 -92231.5961 -92231.5781 -92231.5862 0.0162 -3.5121
Dipole moment in unit cell = 0.0000 0.0000 0.5996 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e
siesta: 3 -92231.5806 -92231.5955 -92231.6037 0.0166 -3.5071
Dipole moment in unit cell = 0.0000 0.0000 0.6056 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000292 Ry/Bohr/e
siesta: 4 -92231.5805 -92231.5900 -92231.5981 0.0109 -3.5100
Dipole moment in unit cell = 0.0000 0.0000 0.6871 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 5 -92231.5807 -92231.5824 -92231.5904 0.0031 -3.5152
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: 6 -92231.5801 -92231.5801 -92231.5881 0.0010 -3.5101
Dipole moment in unit cell = 0.0000 0.0000 0.6770 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 7 -92231.5801 -92231.5799 -92231.5879 0.0007 -3.5088
Dipole moment in unit cell = 0.0000 0.0000 0.6864 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: 8 -92231.5801 -92231.5798 -92231.5878 0.0003 -3.5097
Dipole moment in unit cell = 0.0000 0.0000 0.6876 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5798
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.032892 -4.483070 -0.485945
----------------------------------------
Max 1.376851
Res 0.351634 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.122062 constrained
Stress-tensor-Voigt (kbar): -21.00 -29.07 -14.12 0.14 -0.45 1.46
(Free)E + p*V (eV/cell) -92190.9910
Target enthalpy (eV/cell) -92231.5878
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 1.978 1.982 1.971 1.981 1.970 0.008
0.004 0.002 0.003 0.008 0.234 0.177 0.228
2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.230 0.173 0.223
3 11.360 0.565 0.190 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.234 0.254
4 11.197 0.485 0.196 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.215
5 11.247 0.457 0.226 1.976 1.977 1.972 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.192 0.237
6 11.226 0.499 0.205 1.974 1.981 1.974 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.213 0.374 0.225 1.982 1.973 1.978 1.982 1.971 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.217
15 11.225 0.411 0.210 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.228
17 11.210 0.380 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.211 0.411 0.202 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.223
21 11.204 0.364 0.228 1.984 1.972 1.977 1.982 1.973 0.003
0.007 0.007 0.004 0.005 0.243 0.242 0.214
23 11.217 0.374 0.282 1.985 1.977 1.961 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.234
25 11.192 0.374 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.219
26 11.214 0.396 0.211 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
27 11.210 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.402 0.206 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.227
29 11.208 0.390 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.211 0.378 0.225 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.204 0.391 0.210 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.231 0.438 0.187 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.207 0.406 0.202 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.195 0.368 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.197 0.381 0.215 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.199 0.374 0.225 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.350 0.230 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.342 0.236 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
52 11.174 0.337 0.239 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.177 0.340 0.237 1.981 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
61 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
63 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.229 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.244 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 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.880 -0.045 1.664 1.882 1.671 -0.081 -0.142 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.782 1.888 -0.048 1.705 1.858 1.648 -0.084 -0.138 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.737 1.827 -0.027 1.757 1.739 1.690 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.785 1.874 -0.043 1.697 1.850 1.681 -0.082 -0.132 -0.090
0.007 0.005 0.006 0.006 0.005
11 6.711 1.833 -0.025 1.750 1.724 1.666 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.781 1.879 -0.045 1.706 1.858 1.648 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.801 1.874 -0.049 1.731 1.718 1.795 -0.092 -0.098 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.816 1.870 -0.050 1.737 1.757 1.778 -0.099 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
18 6.800 1.874 -0.049 1.714 1.742 1.786 -0.090 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.789 1.873 -0.046 1.738 1.727 1.766 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.808 1.874 -0.050 1.717 1.729 1.807 -0.091 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.762 1.883 -0.056 1.761 1.711 1.733 -0.105 -0.099 -0.101
0.007 0.006 0.007 0.007 0.006
31 6.803 1.867 -0.046 1.762 1.741 1.754 -0.102 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.768 1.713 1.770 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.797 1.864 -0.043 1.763 1.737 1.750 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.043 1.765 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.809 1.867 -0.047 1.779 1.709 1.773 -0.111 -0.089 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.753 1.744 1.758 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.812 1.862 -0.044 1.755 1.747 1.769 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.753 1.760 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.766 1.778 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 -0.037 1.712 1.874 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 1.874 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 2.645 1.217 0.015 0.226 0.382 0.301 0.060 0.024 0.074
0.072 0.064 0.068 0.060 0.082
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 1014 MB
siesta: ==============================
Begin CG move = 154
==============================
outcoor: Atomic coordinates (fractional):
1.01568779 0.65730904 0.37691191 1 1 Zn
0.50573619 0.66166946 0.37714126 1 2 Zn
1.00463500 0.31853965 0.39057483 1 3 Zn
0.49653630 0.32714774 0.37985736 1 4 Zn
1.00556417 0.99570134 0.37725081 1 5 Zn
0.52393587 1.00119006 0.37701413 1 6 Zn
0.68731712 0.66183971 0.38832240 2 7 O
0.19642902 0.66112484 0.38736228 2 8 O
0.68774882 0.30775999 0.38655431 2 9 O
0.18931792 0.32844523 0.38754988 2 10 O
0.70945513 1.02499659 0.39051875 2 11 O
0.18538877 0.99468638 0.38755976 2 12 O
0.23656845 0.16113189 0.35571496 1 13 Zn
0.43629216 0.15967209 0.35123980 2 14 O
0.74490700 0.82699879 0.35631721 1 15 Zn
0.93538616 0.82478994 0.35248407 2 16 O
0.24486250 0.82986596 0.35576798 1 17 Zn
0.44304412 0.83658816 0.35339289 2 18 O
0.74569845 0.49547161 0.35633691 1 19 Zn
0.93869671 0.48492728 0.35488942 2 20 O
0.23553468 0.49334348 0.35312869 1 21 Zn
0.43432775 0.49326227 0.35225608 2 22 O
0.73487160 0.16194258 0.33539362 1 23 Zn
0.92375699 0.16269988 0.35030244 2 24 O
0.47475264 0.16178441 0.28309717 1 25 Zn
0.99497636 0.82668238 0.28633979 1 26 Zn
0.49331820 0.82943902 0.28638921 1 27 Zn
0.99368757 0.49471647 0.28705127 1 28 Zn
0.49370696 0.49393184 0.28636573 1 29 Zn
0.99572818 0.16249857 0.28606251 1 30 Zn
0.18858808 0.16163320 0.28858702 2 31 O
0.68692710 0.83220324 0.29093124 2 32 O
0.18820644 0.82697697 0.28895542 2 33 O
0.68741629 0.49315582 0.29076604 2 34 O
0.18608594 0.49693747 0.28720876 2 35 O
0.67020183 0.16152888 0.27665694 2 36 O
0.23513593 0.99356780 0.25227368 1 37 Zn
0.42954555 0.99027896 0.25193562 2 38 O
0.73595310 0.66193338 0.25443260 1 39 Zn
0.93129533 0.66100953 0.25346904 2 40 O
0.24420062 0.66234530 0.25207928 1 41 Zn
0.43889468 0.66181942 0.25348387 2 42 O
0.74404354 0.33764199 0.25099783 1 43 Zn
0.93606582 0.32862712 0.25312140 2 44 O
0.23513812 0.32898363 0.25206662 1 45 Zn
0.42943744 0.33353642 0.25200469 2 46 O
0.74426249 0.98593528 0.25079970 1 47 Zn
0.93677957 0.99468523 0.25345460 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
0.79358952 0.18196596 0.41716152 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: 155
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.6578 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5806 -92231.5727 -92231.5807 0.0235 -3.5114
Dipole moment in unit cell = 0.0000 0.0000 0.8567 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e
siesta: 2 -92231.5818 -92231.5798 -92231.5878 0.0054 -3.5115
Dipole moment in unit cell = 0.0000 0.0000 0.7750 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000374 Ry/Bohr/e
siesta: 3 -92231.5808 -92231.5775 -92231.5855 0.0081 -3.5110
Dipole moment in unit cell = 0.0000 0.0000 0.6702 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 4 -92231.5806 -92231.5801 -92231.5881 0.0010 -3.5076
Dipole moment in unit cell = 0.0000 0.0000 0.6758 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e
siesta: 5 -92231.5806 -92231.5801 -92231.5881 0.0011 -3.5077
Dipole moment in unit cell = 0.0000 0.0000 0.6809 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 6 -92231.5805 -92231.5803 -92231.5883 0.0004 -3.5105
Dipole moment in unit cell = 0.0000 0.0000 0.6832 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5803
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.945694 -4.486793 -0.450672
----------------------------------------
Max 1.376795
Res 0.351468 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.065766 constrained
Stress-tensor-Voigt (kbar): -21.00 -29.02 -14.12 0.14 -0.45 1.46
(Free)E + p*V (eV/cell) -92191.0152
Target enthalpy (eV/cell) -92231.5883
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 0.474 0.209 1.978 1.982 1.971 1.981 1.970 0.008
0.004 0.002 0.003 0.009 0.234 0.177 0.228
2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.230 0.172 0.223
3 11.359 0.565 0.190 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.234 0.254
4 11.197 0.485 0.196 1.977 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.215
5 11.247 0.457 0.226 1.976 1.977 1.972 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.192 0.236
6 11.226 0.499 0.205 1.974 1.980 1.974 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.214 0.375 0.224 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.217
15 11.225 0.410 0.210 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.228
17 11.209 0.380 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.241 0.241 0.213
19 11.212 0.411 0.202 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.223
21 11.205 0.365 0.228 1.984 1.972 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.243 0.242 0.214
23 11.216 0.374 0.282 1.985 1.977 1.961 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.234
25 11.192 0.374 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.219
26 11.214 0.395 0.211 1.981 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
27 11.209 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.402 0.206 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.227
29 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.211 0.379 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.204 0.391 0.210 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.231 0.438 0.187 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.208 0.406 0.202 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.195 0.368 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.197 0.381 0.215 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.199 0.374 0.225 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.350 0.230 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.342 0.236 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
52 11.174 0.336 0.239 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.177 0.340 0.237 1.981 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
61 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
63 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.244 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 0.243 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 0.168 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.880 -0.045 1.664 1.882 1.671 -0.081 -0.142 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.782 1.888 -0.048 1.705 1.858 1.648 -0.084 -0.138 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.737 1.827 -0.027 1.757 1.739 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.784 1.874 -0.043 1.697 1.849 1.681 -0.082 -0.132 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.711 1.833 -0.025 1.750 1.724 1.666 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.781 1.879 -0.045 1.706 1.857 1.648 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.800 1.874 -0.049 1.731 1.718 1.795 -0.092 -0.098 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.816 1.870 -0.050 1.737 1.758 1.778 -0.099 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
18 6.800 1.874 -0.049 1.714 1.742 1.786 -0.090 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.789 1.873 -0.046 1.738 1.727 1.766 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.808 1.874 -0.050 1.717 1.729 1.807 -0.091 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.762 1.883 -0.056 1.761 1.711 1.733 -0.105 -0.099 -0.101
0.007 0.006 0.007 0.007 0.006
31 6.803 1.867 -0.046 1.762 1.741 1.754 -0.102 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.768 1.713 1.771 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.797 1.864 -0.043 1.763 1.737 1.750 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.043 1.765 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.867 -0.047 1.779 1.709 1.773 -0.111 -0.089 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.753 1.744 1.758 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.753 1.760 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
55 6.833 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 6.842 1.860 -0.048 1.766 1.778 1.775 -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 1.812 -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 -0.052 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 1.874 1.644 -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 -0.037 1.712 1.874 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 1.874 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 2.646 1.217 0.015 0.226 0.382 0.301 0.060 0.024 0.074
0.072 0.064 0.068 0.060 0.082
mulliken: Qtot = 867.000
cgvc: Finished line minimization 61. Mean atomic displacement = 0.0032
* Maximum dynamic memory allocated = 1015 MB
siesta: ==============================
Begin CG move = 155
==============================
outcoor: Atomic coordinates (fractional):
1.01535383 0.65731483 0.37693391 1 1 Zn
0.50535372 0.66175090 0.37711132 1 2 Zn
1.00475402 0.31868201 0.39058959 1 3 Zn
0.49657510 0.32730070 0.37986046 1 4 Zn
1.00548390 0.99576178 0.37726822 1 5 Zn
0.52380399 1.00198381 0.37702311 1 6 Zn
0.68692047 0.66189900 0.38831344 2 7 O
0.19635854 0.66106433 0.38732016 2 8 O
0.68778054 0.30794903 0.38652977 2 9 O
0.18938095 0.32850421 0.38745376 2 10 O
0.70937655 1.02503307 0.39050657 2 11 O
0.18528027 0.99465526 0.38755235 2 12 O
0.23674065 0.16113163 0.35571596 1 13 Zn
0.43616276 0.15989722 0.35118294 2 14 O
0.74492306 0.82693084 0.35630490 1 15 Zn
0.93540999 0.82476593 0.35250482 2 16 O
0.24485262 0.82982581 0.35574395 1 17 Zn
0.44300951 0.83712674 0.35339383 2 18 O
0.74567825 0.49558423 0.35633611 1 19 Zn
0.93865709 0.48501104 0.35499753 2 20 O
0.23552090 0.49332647 0.35307154 1 21 Zn
0.43437446 0.49339118 0.35217526 2 22 O
0.73475236 0.16197768 0.33529266 1 23 Zn
0.92363667 0.16277913 0.35042255 2 24 O
0.47467464 0.16181458 0.28307882 1 25 Zn
0.99478773 0.82672847 0.28634731 1 26 Zn
0.49329723 0.82945622 0.28637912 1 27 Zn
0.99369218 0.49466283 0.28710908 1 28 Zn
0.49374148 0.49392408 0.28632690 1 29 Zn
0.99572970 0.16256074 0.28610406 1 30 Zn
0.18847760 0.16160086 0.28848678 2 31 O
0.68693603 0.83209244 0.29093726 2 32 O
0.18798736 0.82700217 0.28898419 2 33 O
0.68749048 0.49316983 0.29076127 2 34 O
0.18618355 0.49697071 0.28716978 2 35 O
0.67014287 0.16152271 0.27668578 2 36 O
0.23502733 0.99354284 0.25224641 1 37 Zn
0.42941432 0.99026895 0.25192147 2 38 O
0.73602865 0.66185473 0.25439847 1 39 Zn
0.93136392 0.66085544 0.25347765 2 40 O
0.24412910 0.66241235 0.25207013 1 41 Zn
0.43886842 0.66192010 0.25347894 2 42 O
0.74407198 0.33764251 0.25099797 1 43 Zn
0.93611317 0.32866076 0.25314418 2 44 O
0.23509217 0.32900140 0.25206272 1 45 Zn
0.42945982 0.33347612 0.25196761 2 46 O
0.74418591 0.98595282 0.25080132 1 47 Zn
0.93660568 0.99482646 0.25346558 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
0.79360180 0.18207265 0.41709906 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: 156
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.6549 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5816 -92231.6002 -92231.6082 0.0060 -3.5094
Dipole moment in unit cell = 0.0000 0.0000 0.9209 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e
siesta: 2 -92231.5840 -92231.5805 -92231.5885 0.0071 -3.5184
Dipole moment in unit cell = 0.0000 0.0000 0.7048 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000340 Ry/Bohr/e
siesta: 3 -92231.5815 -92231.5962 -92231.6042 0.0048 -3.5108
Dipole moment in unit cell = 0.0000 0.0000 0.6642 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 4 -92231.5814 -92231.5915 -92231.5995 0.0032 -3.5096
Dipole moment in unit cell = 0.0000 0.0000 0.6703 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e
siesta: 5 -92231.5815 -92231.5857 -92231.5937 0.0014 -3.5098
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 -92231.5815 -92231.5824 -92231.5904 0.0004 -3.5109
Dipole moment in unit cell = 0.0000 0.0000 0.6714 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5822
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.130995 -4.512160 -0.376016
----------------------------------------
Max 1.376978
Res 0.351358 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.039053 constrained
Stress-tensor-Voigt (kbar): -20.96 -29.05 -14.18 0.16 -0.44 1.41
(Free)E + p*V (eV/cell) -92190.9886
Target enthalpy (eV/cell) -92231.5902
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 0.209 1.978 1.982 1.971 1.981 1.970 0.008
0.004 0.002 0.002 0.009 0.234 0.177 0.228
2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.230 0.172 0.223
3 11.359 0.565 0.190 1.976 1.976 1.977 1.976 1.965 0.008
0.006 0.005 0.007 0.007 0.214 0.234 0.254
4 11.198 0.486 0.196 1.978 1.977 1.976 1.983 1.974 0.007
0.005 0.002 0.003 0.009 0.234 0.154 0.215
5 11.247 0.457 0.226 1.976 1.977 1.972 1.974 1.969 0.009
0.005 0.003 0.005 0.009 0.236 0.192 0.237
6 11.225 0.498 0.205 1.974 1.980 1.974 1.976 1.974 0.007
0.004 0.003 0.004 0.009 0.240 0.161 0.215
13 11.214 0.375 0.224 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.217
15 11.225 0.411 0.210 1.981 1.976 1.976 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.237 0.228
17 11.210 0.380 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.241 0.241 0.214
19 11.211 0.411 0.202 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.233 0.223
21 11.204 0.364 0.228 1.984 1.972 1.977 1.982 1.974 0.003
0.007 0.007 0.004 0.005 0.243 0.242 0.214
23 11.217 0.374 0.283 1.985 1.978 1.960 1.972 1.977 0.003
0.008 0.006 0.006 0.005 0.217 0.210 0.234
25 11.191 0.374 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.224 0.219
26 11.214 0.396 0.211 1.981 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
27 11.210 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
28 11.212 0.403 0.205 1.982 1.975 1.977 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.227 0.227
29 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
30 11.212 0.379 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.235
37 11.204 0.391 0.210 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.232 0.224
39 11.231 0.438 0.187 1.984 1.975 1.976 1.982 1.976 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
41 11.207 0.406 0.202 1.982 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
43 11.196 0.368 0.227 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.234 0.228
45 11.197 0.380 0.215 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
47 11.199 0.373 0.225 1.981 1.976 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.224 0.235 0.228
49 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
50 11.177 0.350 0.230 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
51 11.177 0.342 0.236 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
52 11.174 0.337 0.239 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
53 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
54 11.177 0.340 0.237 1.981 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
61 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
63 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.230 0.229
65 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 0.227 0.229
67 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.225 0.228
73 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 0.218
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 0.243 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 0.243 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 0.244 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 0.243 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 0.190 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 11.210 0.481 0.191 1.981 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 0.168 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.880 -0.045 1.664 1.882 1.671 -0.081 -0.142 -0.079
0.007 0.006 0.006 0.006 0.005
8 6.782 1.888 -0.048 1.705 1.858 1.648 -0.084 -0.138 -0.078
0.007 0.006 0.006 0.006 0.005
9 6.737 1.827 -0.026 1.757 1.739 1.689 -0.102 -0.092 -0.081
0.007 0.005 0.004 0.006 0.005
10 6.784 1.874 -0.043 1.697 1.849 1.681 -0.082 -0.132 -0.089
0.007 0.005 0.006 0.006 0.005
11 6.710 1.833 -0.025 1.750 1.723 1.666 -0.101 -0.091 -0.071
0.007 0.006 0.004 0.005 0.005
12 6.781 1.879 -0.045 1.706 1.857 1.648 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
14 6.801 1.874 -0.049 1.732 1.718 1.795 -0.093 -0.098 -0.112
0.008 0.006 0.005 0.008 0.007
16 6.816 1.870 -0.050 1.737 1.758 1.778 -0.099 -0.106 -0.106
0.008 0.007 0.005 0.008 0.007
18 6.800 1.874 -0.049 1.714 1.742 1.786 -0.090 -0.100 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.790 1.873 -0.046 1.738 1.727 1.766 -0.097 -0.100 -0.103
0.008 0.006 0.005 0.007 0.006
22 6.809 1.874 -0.050 1.717 1.729 1.807 -0.091 -0.099 -0.114
0.009 0.006 0.005 0.008 0.006
24 6.762 1.884 -0.056 1.761 1.711 1.733 -0.105 -0.099 -0.101
0.007 0.006 0.007 0.007 0.006
31 6.803 1.867 -0.046 1.762 1.742 1.753 -0.102 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
32 6.795 1.864 -0.043 1.768 1.713 1.770 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
33 6.797 1.864 -0.043 1.763 1.737 1.750 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.798 1.864 -0.043 1.765 1.724 1.766 -0.104 -0.102 -0.104
0.007 0.006 0.006 0.008 0.005
35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104
0.007 0.006 0.006 0.008 0.006
36 6.810 1.867 -0.047 1.780 1.709 1.773 -0.111 -0.088 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.819 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
40 6.800 1.859 -0.041 1.753 1.744 1.758 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.099 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
44 6.816 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.753 1.750 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
48 6.810 1.860 -0.043 1.756 1.753 1.760 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
55 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.109
0.009 0.007 0.007 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 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.766 1.778 1.775 -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 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.052 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 -0.052 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 1.874 1.644 -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 -0.037 1.712 1.874 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 1.874 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 2.645 1.216 0.015 0.226 0.383 0.301 0.060 0.024 0.074
0.073 0.064 0.068 0.060 0.082
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 1016 MB
outcoor: Relaxed atomic coordinates (fractional):
1.01535383 0.65731483 0.37693391 1 1 Zn
0.50535372 0.66175090 0.37711132 1 2 Zn
1.00475402 0.31868201 0.39058959 1 3 Zn
0.49657510 0.32730070 0.37986046 1 4 Zn
1.00548390 0.99576178 0.37726822 1 5 Zn
0.52380399 1.00198381 0.37702311 1 6 Zn
0.68692047 0.66189900 0.38831344 2 7 O
0.19635854 0.66106433 0.38732016 2 8 O
0.68778054 0.30794903 0.38652977 2 9 O
0.18938095 0.32850421 0.38745376 2 10 O
0.70937655 1.02503307 0.39050657 2 11 O
0.18528027 0.99465526 0.38755235 2 12 O
0.23674065 0.16113163 0.35571596 1 13 Zn
0.43616276 0.15989722 0.35118294 2 14 O
0.74492306 0.82693084 0.35630490 1 15 Zn
0.93540999 0.82476593 0.35250482 2 16 O
0.24485262 0.82982581 0.35574395 1 17 Zn
0.44300951 0.83712674 0.35339383 2 18 O
0.74567825 0.49558423 0.35633611 1 19 Zn
0.93865709 0.48501104 0.35499753 2 20 O
0.23552090 0.49332647 0.35307154 1 21 Zn
0.43437446 0.49339118 0.35217526 2 22 O
0.73475236 0.16197768 0.33529266 1 23 Zn
0.92363667 0.16277913 0.35042255 2 24 O
0.47467464 0.16181458 0.28307882 1 25 Zn
0.99478773 0.82672847 0.28634731 1 26 Zn
0.49329723 0.82945622 0.28637912 1 27 Zn
0.99369218 0.49466283 0.28710908 1 28 Zn
0.49374148 0.49392408 0.28632690 1 29 Zn
0.99572970 0.16256074 0.28610406 1 30 Zn
0.18847760 0.16160086 0.28848678 2 31 O
0.68693603 0.83209244 0.29093726 2 32 O
0.18798736 0.82700217 0.28898419 2 33 O
0.68749048 0.49316983 0.29076127 2 34 O
0.18618355 0.49697071 0.28716978 2 35 O
0.67014287 0.16152271 0.27668578 2 36 O
0.23502733 0.99354284 0.25224641 1 37 Zn
0.42941432 0.99026895 0.25192147 2 38 O
0.73602865 0.66185473 0.25439847 1 39 Zn
0.93136392 0.66085544 0.25347765 2 40 O
0.24412910 0.66241235 0.25207013 1 41 Zn
0.43886842 0.66192010 0.25347894 2 42 O
0.74407198 0.33764251 0.25099797 1 43 Zn
0.93611317 0.32866076 0.25314418 2 44 O
0.23509217 0.32900140 0.25206272 1 45 Zn
0.42945982 0.33347612 0.25196761 2 46 O
0.74418591 0.98595282 0.25080132 1 47 Zn
0.93660568 0.99482646 0.25346558 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
0.79360180 0.18207265 0.41709906 3 97 Al
coxmol: Writing XMOL coordinates into file pos2.xyz
Writing WFSX for COOP/COHP in pos2.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 = -9291.633245
siesta: Eions = 108323.122126
siesta: Ena = 8947.158944
siesta: Ekin = 89436.495846
siesta: Enl = -66765.805714
siesta: DEna = -174.599029
siesta: DUscf = 40.555702
siesta: DUext = 0.001163
siesta: Exc = -15392.267002
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -92231.581467
siesta: Etot = -92231.582217
siesta: FreeEng = -92231.590232
siesta: Final energy (eV):
siesta: Band Struct. = -9291.633245
siesta: Kinetic = 89436.495846
siesta: Hartree = 667439.452461
siesta: Ext. field = 0.001163
siesta: Exch.-corr. = -15392.267002
siesta: Ion-electron =-1413692.572723
siesta: Ion-ion = 579977.308039
siesta: Ekinion = 0.000000
siesta: Total = -92231.582217
siesta: Atomic forces (eV/Ang):
siesta: 1 0.038500 0.011535 -0.004089
siesta: 2 0.019842 0.018208 -0.001602
siesta: 3 -0.004201 -0.013024 0.012602
siesta: 4 0.014736 0.018256 0.006502
siesta: 5 0.021079 -0.012363 -0.002987
siesta: 6 0.003148 0.039053 0.000393
siesta: 7 0.004627 -0.002250 -0.007762
siesta: 8 -0.026352 0.015420 -0.017250
siesta: 9 -0.009623 -0.000552 -0.006413
siesta: 10 -0.007263 0.008493 0.013804
siesta: 11 0.005058 0.008544 -0.002729
siesta: 12 0.005565 -0.013459 -0.004970
siesta: 13 -0.022453 -0.008473 -0.026054
siesta: 14 -0.008657 0.030779 -0.022301
siesta: 15 -0.010086 0.003801 -0.000680
siesta: 16 -0.014789 0.021211 -0.018079
siesta: 17 0.015902 -0.006306 0.014508
siesta: 18 0.022449 0.014670 0.005520
siesta: 19 -0.002708 -0.004919 0.003416
siesta: 20 -0.009940 -0.008902 0.000787
siesta: 21 -0.008548 0.026028 -0.005803
siesta: 22 -0.010605 -0.008451 0.005978
siesta: 23 0.020841 0.002530 0.038049
siesta: 24 -0.017869 -0.000851 0.013381
siesta: 25 0.014256 -0.008819 -0.018852
siesta: 26 0.013194 0.002505 -0.022127
siesta: 27 0.006878 -0.006060 0.006102
siesta: 28 0.002222 0.019310 -0.005092
siesta: 29 0.015714 0.009621 0.009693
siesta: 30 -0.002036 -0.005104 -0.006455
siesta: 31 -0.003335 -0.000637 0.002528
siesta: 32 0.000716 -0.003938 0.001582
siesta: 33 0.004852 -0.004636 -0.001435
siesta: 34 -0.006759 -0.002443 -0.000584
siesta: 35 -0.017028 0.000233 -0.001173
siesta: 36 -0.016400 0.007004 -0.032597
siesta: 37 0.017705 -0.014795 0.003954
siesta: 38 -0.000077 0.006944 -0.003724
siesta: 39 -0.008010 0.011718 0.004433
siesta: 40 -0.004385 0.006111 0.004015
siesta: 41 -0.002385 0.002237 0.002687
siesta: 42 -0.000346 -0.005749 -0.003037
siesta: 43 -0.014175 0.002416 -0.004631
siesta: 44 -0.003656 0.000992 -0.006905
siesta: 45 0.018961 0.003673 0.001762
siesta: 46 -0.000397 0.002288 0.003580
siesta: 47 0.000358 -0.012639 0.005018
siesta: 48 -0.001746 -0.008078 -0.002346
siesta: 49 -0.182634 -0.153392 0.304201
siesta: 50 -0.240064 -0.160321 0.521229
siesta: 51 -0.173749 -0.130016 0.293856
siesta: 52 -0.153004 -0.116213 0.272329
siesta: 53 -0.177785 -0.123269 0.293681
siesta: 54 -0.155240 -0.137899 0.293257
siesta: 55 0.166234 -0.058065 0.589010
siesta: 56 0.331657 -0.067199 1.076749
siesta: 57 0.295600 -0.052540 0.740666
siesta: 58 0.277537 0.091883 0.488557
siesta: 59 0.168486 -0.100259 0.535617
siesta: 60 0.285210 -0.236428 0.465659
siesta: 61 0.328577 -0.132894 0.110926
siesta: 62 0.091121 -0.069936 0.581960
siesta: 63 0.285689 -0.161678 0.033237
siesta: 64 0.086310 -0.055618 0.625333
siesta: 65 0.335214 -0.137339 0.103505
siesta: 66 0.068870 -0.101688 0.555962
siesta: 67 0.301081 -0.105146 0.069735
siesta: 68 0.081637 -0.085259 0.600152
siesta: 69 0.328953 -0.132083 0.112808
siesta: 70 0.072338 -0.042680 0.559394
siesta: 71 0.297812 -0.131483 0.178444
siesta: 72 0.064371 -0.079365 0.616076
siesta: 73 -0.733511 -0.131404 -1.086223
siesta: 74 -0.707465 -0.133879 -1.103536
siesta: 75 -0.681566 -0.137054 -1.078558
siesta: 76 -0.698257 -0.121897 -1.093582
siesta: 77 -0.705377 -0.118954 -1.078337
siesta: 78 -0.682939 -0.132035 -1.100434
siesta: 79 0.057895 -0.059340 -0.807665
siesta: 80 0.110333 0.041540 -0.875480
siesta: 81 0.054181 -0.053544 -0.816464
siesta: 82 0.066849 -0.070125 -0.823030
siesta: 83 0.056405 -0.067982 -0.814160
siesta: 84 0.017759 0.056505 -0.736333
siesta: 85 1.373621 -0.137341 0.425925
siesta: 86 -0.512547 -0.049889 -0.244999
siesta: 87 1.357703 -0.102049 0.432593
siesta: 88 -0.499459 -0.065619 -0.235277
siesta: 89 1.376978 -0.132194 0.425025
siesta: 90 -0.520382 -0.064469 -0.250542
siesta: 91 1.369374 -0.093152 0.422732
siesta: 92 -0.518417 -0.071358 -0.240546
siesta: 93 1.372397 -0.129227 0.427500
siesta: 94 -0.507014 -0.066720 -0.244151
siesta: 95 1.375156 -0.291853 0.417874
siesta: 96 -0.511014 -0.044277 -0.237235
siesta: 97 0.003296 0.001916 -0.014070
siesta: ----------------------------------------
siesta: Tot 4.130995 -4.512160 -0.376016
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.013082 0.000097 0.000880
siesta: 0.000097 -0.018133 -0.000275
siesta: 0.000879 -0.000276 -0.008851
siesta: Cell volume = 3040.128000 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00014546 0.00014495 Ry/Bohr**3
siesta: 0.01335525 0.01330885 eV/Ang**3
siesta: 21.39770389 21.32336263 kBar
(Free)E+ p_basis*V_orbitals = -92190.432865
(Free)Eharris+ p_basis*V_orbitals = -92190.431977
siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.264144
siesta: Electric dipole (Debye) = 0.000000 0.000000 0.671389
Dipole moment in unit cell = 0.0000 0.0000 0.6714 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e
* Maximum dynamic memory allocated : Node 0 = 1016 MB
* Maximum memory occured during init_pulay_arrrays
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 199877.560 199877.560 100.00
timer: Setup 1 0.199 0.199 0.00
timer: bands 1 0.001 0.001 0.00
timer: writewave 2 16.477 32.954 0.02
timer: KSV_init 1 0.000 0.000 0.00
timer: IterMD 156 1278.364 199424.752 99.77
timer: hsparse 156 0.492 76.682 0.04
timer: overlap 156 0.216 33.756 0.02
timer: IterSCF 1739 111.253 193468.180 96.79
timer: kinefsm 312 0.225 70.091 0.04
timer: nlefsm 312 1.474 459.894 0.23
timer: DHSCF 1896 22.177 42046.761 21.04
timer: DHSCF1 1 0.125 0.125 0.00
timer: DHSCF2 156 11.353 1771.110 0.89
timer: REORD 19276 0.005 87.833 0.04
timer: POISON 2052 0.301 618.345 0.31
timer: DHSCF3 1896 19.907 37743.174 18.88
timer: rhoofd 1896 9.862 18698.457 9.35
timer: cellXC 1896 1.691 3205.316 1.60
timer: vmat 1895 7.914 14997.555 7.50
timer: MolMec 312 0.000 0.020 0.00
timer: diagon 1739 89.758 156089.724 78.09
timer: c-eigval 8695 5.466 47523.330 23.78
timer: c-buildHS 8695 0.031 268.927 0.13
timer: cdiag 17400 6.444 112133.676 56.10
timer: cdiag1 17400 0.404 7027.823 3.52
timer: cdiag2 17400 1.286 22382.856 11.20
timer: cdiag3 17400 4.572 79558.853 39.80
timer: cdiag4 17400 0.182 3158.549 1.58
timer: c-eigvec 8700 7.484 65112.488 32.58
timer: c-buildD 8695 5.000 43478.886 21.75
timer: DHSCF4 156 16.019 2499.016 1.25
timer: dfscf 156 14.950 2332.196 1.17
timer: overfsm 156 0.223 34.714 0.02
timer: pdos 1 411.141 411.141 0.21
timer: optical 1 0.000 0.000 0.00
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 182014.114 182014.114 100.00
elaps: Setup 1 0.212 0.212 0.00
elaps: bands 1 0.000 0.000 0.00
elaps: writewave 2 8.338 16.677 0.01
elaps: KSV_init 1 0.000 0.000 0.00
elaps: IterMD 156 1164.063 181593.776 99.77
elaps: hsparse 156 0.560 87.349 0.05
elaps: overlap 156 0.252 39.316 0.02
elaps: IterSCF 1739 100.546 174849.259 96.06
elaps: kinefsm 312 0.252 78.548 0.04
elaps: nlefsm 312 1.668 520.456 0.29
elaps: DHSCF 1896 25.545 48433.121 26.61
elaps: DHSCF1 1 0.129 0.129 0.00
elaps: DHSCF2 156 12.936 2017.969 1.11
elaps: REORD 19276 0.005 99.928 0.05
elaps: POISON 2052 0.345 708.962 0.39
elaps: DHSCF3 1896 22.967 43544.618 23.92
elaps: rhoofd 1896 11.384 21584.202 11.86
elaps: cellXC 1896 1.942 3681.199 2.02
elaps: vmat 1895 9.136 17313.268 9.51
elaps: MolMec 312 0.000 0.020 0.00
elaps: diagon 1739 75.717 131671.706 72.34
elaps: c-eigval 8695 3.937 34229.793 18.81
elaps: c-buildHS 8695 0.036 309.455 0.17
elaps: cdiag 17400 4.634 80636.453 44.30
elaps: cdiag1 17400 0.149 2588.751 1.42
elaps: cdiag2 17400 0.522 9084.685 4.99
elaps: cdiag3 17400 3.901 67877.974 37.29
elaps: cdiag4 17400 0.062 1078.720 0.59
elaps: c-eigvec 8700 5.403 47007.234 25.83
elaps: c-buildD 8695 5.801 50442.171 27.71
elaps: DHSCF4 156 18.157 2832.434 1.56
elaps: dfscf 156 16.943 2643.101 1.45
elaps: overfsm 156 0.254 39.700 0.02
elaps: pdos 1 394.905 394.905 0.22
elaps: optical 1 0.002 0.002 0.00
>> End of run: 3-SEP-2016 21:06:31