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: 4-SEP-2016 15:16:55
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel pos9
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
0.334791542 0.412319668 0.429889687 3
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack # k points
3 0 0 0.000
0 3 0 0.000
0 0 1 0.000
%endblock kgrid_Monkhorst_Pack
MeshCutoff 250.0 Ry
%block PAO.Basis # Define Basis set
O 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.653 2.243
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.574 2.215
1.000 1.000
Zn 2 # Species label, number of l-shells
n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.847 5.072
1.000 1.000
n=3 2 2 # n, l, Nzeta
3.665 1.547
1.000 1.000
Al 2
n=3 0 2
5.81289 3.04130
1.00000 1.00000
n=3 1 2 P 1
6.44483 5.01313
1.00000 1.00000
%endblock PAO.Basis
MaxSCFIterations 300
DM.Tolerance 5.d-4
DM.NumberPulay 10
DM.MixingWeight 0.01
Diag.DivideAndConquer .false.
SolutionMethod diagon
XC.authors PBE # Echange-correlation
XC.functional GGA
%block GeometryConstraints
position from 49 to 96
%endblock GeometryConstraints
###################################################
# Simulation Type
MD.TypeOfRun CG
MD.NumCGsteps 1000
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.04 eV/Ang
MD.MaxStressTol 0.001000 GPa
MD.VariableCell .false.
SlabDipoleCorrection .true.
###########################
WriteEigenvalues .true.
WriteKpoints .true.
COOP.Write .true.
WriteCoorXmol .true.
WriteCoorStep .true.
WriteDenchar .true.
DM.UseSaveDM .true.
################################
# Proprietes
SaveRho .true.
SaveDeltaRho .false.
SaveTotalPotential .false.
SaveElectrostaticPotential .true.
SaveIonicCharge .false.
SaveTotalCharge .false.
SaveNeutralAtomPotential .false.
WriteMullikenPop = 1
%block ProjectedDensityOfStates
-15.00 10.00 0.01 2500 eV
%endblock ProjectedDensityOfStates
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name:
reinit: -----------------------------------------------------------------------
reinit: System Label: pos9
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: 6.57971 7.59225 24.37122 3 97
siesta: System type = slab
initatomlists: Number of atoms, orbitals, and projectors: 97 1357 1552
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Non-Collinear-spin run = F
redata: SpinPolarized (Up/Down) run = F
redata: Number of spin components = 1
redata: Long output = F
redata: Number of Atomic Species = 3
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = Atomic and Orbital charges
redata: Mesh Cutoff = 250.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 300
redata: Performing Pulay mixing using = 10 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: Discard 1st Pulay DM after kick = F
redata: New DM Mixing Weight = 0.0100
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.000500
redata: Require Energy convergence for SCF = F
redata: DM Energy tolerance for SCF = 0.000100 eV
redata: Require Harris convergence for SCF = F
redata: DM Harris energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = F
redata: Electronic Temperature = 0.0019 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = CG coord. optimization
redata: Variable cell = F
redata: Use continuation files for CG = F
redata: Max atomic displ per move = 0.1890 Bohr
redata: Maximum number of CG moves = 1000
redata: Force tolerance = 0.0016 Ry/Bohr
redata: ***********************************************************************
Total number of electrons: 867.000000
Total ionic charge: 867.000000
Kpoints in: 6 . Kpoints trimmed: 5
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 -0.106568 0.000000 -0.000000 0.222222
siesta: 2 0.000000 0.000000 0.000000 0.111111
siesta: 3 -0.106568 0.113742 0.000000 0.222222
siesta: 4 0.000000 0.113742 0.000000 0.222222
siesta: 5 0.106568 0.113742 0.000000 0.222222
siesta: k-grid: Number of k-points = 5
siesta: k-grid: Cutoff (effective) = 14.616 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 3 0 0 0.000
siesta: k-grid: 0 3 0 0.000
siesta: k-grid: 0 0 1 0.000
Naive supercell factors: 3 3 1
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
* Maximum dynamic memory allocated = 3 MB
siesta: ==============================
Begin CG move = 0
==============================
outcoor: Atomic coordinates (fractional):
0.99110000 0.66461412 0.37505417 1 1 Zn
0.49110000 0.66461412 0.37505417 1 2 Zn
0.99110000 0.33128079 0.37505417 1 3 Zn
0.49110000 0.33128079 0.37505417 1 4 Zn
0.99110000 0.99794745 0.37505417 1 5 Zn
0.49110000 0.99794745 0.37505417 1 6 Zn
0.68140500 0.66461412 0.37504667 2 7 O
0.18140500 0.66461412 0.37504667 2 8 O
0.68140500 0.33128079 0.37504667 2 9 O
0.18140500 0.33128079 0.37504667 2 10 O
0.68140500 0.99794746 0.37504667 2 11 O
0.18140500 0.99794746 0.37504667 2 12 O
0.24110000 0.16461412 0.34380153 1 13 Zn
0.43139500 0.16461412 0.34380153 2 14 O
0.74110000 0.83128079 0.34380153 1 15 Zn
0.93139500 0.83128079 0.34380153 2 16 O
0.24110000 0.83128079 0.34380153 1 17 Zn
0.43139500 0.83128079 0.34380153 2 18 O
0.74110000 0.49794745 0.34380153 1 19 Zn
0.93139500 0.49794745 0.34380153 2 20 O
0.24110000 0.49794745 0.34380153 1 21 Zn
0.43139500 0.49794745 0.34380153 2 22 O
0.74110000 0.16461412 0.34380153 1 23 Zn
0.93139500 0.16461412 0.34380153 2 24 O
0.49110000 0.16461412 0.28129250 1 25 Zn
0.99110000 0.83128079 0.28129250 1 26 Zn
0.49110000 0.83128079 0.28129250 1 27 Zn
0.99110000 0.49794745 0.28129250 1 28 Zn
0.49110000 0.49794745 0.28129250 1 29 Zn
0.99110000 0.16461412 0.28129250 1 30 Zn
0.18140500 0.16461412 0.28128500 2 31 O
0.68140500 0.83128079 0.28128500 2 32 O
0.18140500 0.83128079 0.28128500 2 33 O
0.68140500 0.49794745 0.28128500 2 34 O
0.18140500 0.49794745 0.28128500 2 35 O
0.68140500 0.16461412 0.28128500 2 36 O
0.24110000 0.99794745 0.25003986 1 37 Zn
0.43139500 0.99794745 0.25003986 2 38 O
0.74110000 0.66461412 0.25003986 1 39 Zn
0.93139500 0.66461412 0.25003986 2 40 O
0.24110000 0.66461412 0.25003986 1 41 Zn
0.43139500 0.66461412 0.25003986 2 42 O
0.74110000 0.33128079 0.25003986 1 43 Zn
0.93139500 0.33128079 0.25003986 2 44 O
0.24110000 0.33128079 0.25003986 1 45 Zn
0.43139500 0.33128079 0.25003986 2 46 O
0.74110000 0.99794745 0.25003986 1 47 Zn
0.93139500 0.99794745 0.25003986 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.33479154 0.41231967 0.42988969 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 100 x 96 x 288 = 2764800
InitMesh: Mesh cutoff (required, used) = 250.000 254.709 Ry
efield: SlabDipoleCorrection = .true. in input file
efield: A dipole layer will be introduced in the vacuum
efield: region to compensate the system dipole
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e
* Maximum dynamic memory allocated = 698 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -9404.902683
siesta: Eions = 108323.122126
siesta: Ena = 8942.788263
siesta: Ekin = 89294.171617
siesta: Enl = -66750.886528
siesta: DEna = -0.002313
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -15381.238223
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -92302.581945
siesta: Etot = -92218.289310
siesta: FreeEng = -92218.289310
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92302.5819 -92218.2893 -92218.2893 1.8696 -4.2654
timer: Routine,Calls,Time,% = IterSCF 1 82.619 98.16
elaps: Routine,Calls,Wall,% = IterSCF 1 62.713 97.47
Dipole moment in unit cell = 0.0000 0.0000 33.2229 D
Electric field for dipole correction = -0.000000 -0.000000 -0.016012 Ry/Bohr/e
siesta: 2 -92848.4816 -92084.0640 -92084.0722 17.0888 2.1904
Dipole moment in unit cell = 0.0000 0.0000 2.0405 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000983 Ry/Bohr/e
siesta: 3 -92254.0938 -92225.0614 -92225.1412 1.5851 -3.8258
Dipole moment in unit cell = 0.0000 0.0000 6.2819 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003028 Ry/Bohr/e
siesta: 4 -92250.7681 -92208.4647 -92208.4778 0.9490 -3.0169
Dipole moment in unit cell = 0.0000 0.0000 4.9900 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002405 Ry/Bohr/e
siesta: 5 -92245.6545 -92209.9880 -92210.0552 0.8988 -3.3279
Dipole moment in unit cell = 0.0000 0.0000 1.8119 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000873 Ry/Bohr/e
siesta: 6 -92243.1501 -92209.4706 -92209.5398 0.8505 -3.2866
Dipole moment in unit cell = -0.0000 -0.0000 -1.3080 D
Electric field for dipole correction = 0.000000 0.000000 0.000630 Ry/Bohr/e
siesta: 7 -92238.9946 -92210.5947 -92210.6194 0.8460 -3.0521
Dipole moment in unit cell = -0.0000 -0.0000 -7.5381 D
Electric field for dipole correction = 0.000000 0.000000 0.003633 Ry/Bohr/e
siesta: 8 -92241.8945 -92208.7676 -92208.7844 0.9926 -3.1147
Dipole moment in unit cell = -0.0000 -0.0000 -6.8139 D
Electric field for dipole correction = 0.000000 0.000000 0.003284 Ry/Bohr/e
siesta: 9 -92241.1277 -92207.9981 -92208.0981 0.7301 -3.1956
Dipole moment in unit cell = -0.0000 -0.0000 -6.4646 D
Electric field for dipole correction = 0.000000 0.000000 0.003116 Ry/Bohr/e
siesta: 10 -92239.7207 -92207.2047 -92207.2971 0.6891 -3.3468
Dipole moment in unit cell = -0.0000 -0.0000 -14.7957 D
Electric field for dipole correction = 0.000000 0.000000 0.007131 Ry/Bohr/e
siesta: 11 -92249.1354 -92201.0888 -92201.1554 1.3561 -3.8193
Dipole moment in unit cell = -0.0000 -0.0000 -12.0236 D
Electric field for dipole correction = 0.000000 0.000000 0.005795 Ry/Bohr/e
siesta: 12 -92242.3745 -92199.6970 -92199.7609 1.2669 -4.1774
Dipole moment in unit cell = -0.0000 -0.0000 -9.1187 D
Electric field for dipole correction = 0.000000 0.000000 0.004395 Ry/Bohr/e
siesta: 13 -92239.0825 -92198.4605 -92198.5161 1.2870 -3.9811
Dipole moment in unit cell = -0.0000 -0.0000 -5.2756 D
Electric field for dipole correction = 0.000000 0.000000 0.002543 Ry/Bohr/e
siesta: 14 -92236.5042 -92197.4464 -92197.4570 0.8193 -4.1041
Dipole moment in unit cell = -0.0000 -0.0000 -2.6862 D
Electric field for dipole correction = 0.000000 0.000000 0.001295 Ry/Bohr/e
siesta: 15 -92235.2865 -92197.2475 -92197.2598 0.5196 -4.1640
Dipole moment in unit cell = -0.0000 -0.0000 -0.7230 D
Electric field for dipole correction = 0.000000 0.000000 0.000348 Ry/Bohr/e
siesta: 16 -92234.5482 -92196.9020 -92196.9105 0.4119 -4.2044
Dipole moment in unit cell = -0.0000 -0.0000 -0.2879 D
Electric field for dipole correction = 0.000000 0.000000 0.000139 Ry/Bohr/e
siesta: 17 -92234.0858 -92197.1180 -92197.1261 0.4058 -4.1938
Dipole moment in unit cell = 0.0000 0.0000 1.0767 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000519 Ry/Bohr/e
siesta: 18 -92229.0898 -92202.1009 -92202.1091 0.3052 -3.7077
Dipole moment in unit cell = -0.0000 -0.0000 -0.6503 D
Electric field for dipole correction = 0.000000 0.000000 0.000313 Ry/Bohr/e
siesta: 19 -92228.5097 -92204.6518 -92204.6605 0.2819 -3.6027
Dipole moment in unit cell = -0.0000 -0.0000 -0.4416 D
Electric field for dipole correction = 0.000000 0.000000 0.000213 Ry/Bohr/e
siesta: 20 -92228.4141 -92205.0760 -92205.0848 0.2814 -3.6051
Dipole moment in unit cell = 0.0000 0.0000 0.3139 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000151 Ry/Bohr/e
siesta: 21 -92228.1733 -92208.7197 -92208.7286 0.2540 -3.6042
Dipole moment in unit cell = 0.0000 0.0000 0.3106 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000150 Ry/Bohr/e
siesta: 22 -92228.1052 -92210.2541 -92210.2635 0.2370 -3.5844
Dipole moment in unit cell = 0.0000 0.0000 1.4299 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000689 Ry/Bohr/e
siesta: 23 -92227.5635 -92215.5239 -92215.5335 0.1486 -3.6802
Dipole moment in unit cell = 0.0000 0.0000 1.3984 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000674 Ry/Bohr/e
siesta: 24 -92227.5456 -92216.4162 -92216.4442 0.1346 -3.6751
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: 25 -92227.5940 -92219.7296 -92219.7577 0.1025 -3.6367
Dipole moment in unit cell = -0.0000 -0.0000 -0.1935 D
Electric field for dipole correction = 0.000000 0.000000 0.000093 Ry/Bohr/e
siesta: 26 -92227.6135 -92221.0290 -92221.0579 0.0896 -3.4639
Dipole moment in unit cell = -0.0000 -0.0000 -0.1862 D
Electric field for dipole correction = 0.000000 0.000000 0.000090 Ry/Bohr/e
siesta: 27 -92227.5811 -92223.4967 -92223.5131 0.0877 -3.4468
Dipole moment in unit cell = 0.0000 0.0000 0.9662 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e
siesta: 28 -92227.4785 -92225.0835 -92225.0957 0.0478 -3.5370
Dipole moment in unit cell = 0.0000 0.0000 0.8934 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: 29 -92227.4940 -92225.0754 -92225.0958 0.0577 -3.5260
Dipole moment in unit cell = 0.0000 0.0000 1.0410 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000502 Ry/Bohr/e
siesta: 30 -92227.4491 -92225.5310 -92225.5491 0.0296 -3.5552
Dipole moment in unit cell = 0.0000 0.0000 1.1541 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000556 Ry/Bohr/e
siesta: 31 -92227.4428 -92226.8342 -92226.8590 0.0329 -3.5799
Dipole moment in unit cell = 0.0000 0.0000 1.0119 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e
siesta: 32 -92227.4459 -92226.7333 -92226.7609 0.0314 -3.5582
Dipole moment in unit cell = 0.0000 0.0000 0.8013 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 33 -92227.4571 -92226.5060 -92226.5332 0.0212 -3.5191
Dipole moment in unit cell = 0.0000 0.0000 0.7621 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000367 Ry/Bohr/e
siesta: 34 -92227.4603 -92226.5311 -92226.5554 0.0234 -3.5142
Dipole moment in unit cell = 0.0000 0.0000 0.9184 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e
siesta: 35 -92227.4571 -92226.0078 -92226.0317 0.0258 -3.5316
Dipole moment in unit cell = 0.0000 0.0000 0.7571 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e
siesta: 36 -92227.4609 -92226.4893 -92226.5135 0.0252 -3.5119
Dipole moment in unit cell = 0.0000 0.0000 1.2138 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000585 Ry/Bohr/e
siesta: 37 -92227.4440 -92227.0779 -92227.1015 0.0329 -3.5497
Dipole moment in unit cell = 0.0000 0.0000 1.4052 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000677 Ry/Bohr/e
siesta: 38 -92227.4326 -92227.6537 -92227.6775 0.0307 -3.5641
Dipole moment in unit cell = 0.0000 0.0000 1.3049 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000629 Ry/Bohr/e
siesta: 39 -92227.4297 -92227.5457 -92227.5704 0.0167 -3.5566
Dipole moment in unit cell = 0.0000 0.0000 1.2660 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e
siesta: 40 -92227.4323 -92227.7448 -92227.7705 0.0206 -3.5454
Dipole moment in unit cell = 0.0000 0.0000 1.2209 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e
siesta: 41 -92227.4335 -92227.8015 -92227.8264 0.0216 -3.5394
Dipole moment in unit cell = 0.0000 0.0000 1.2863 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000620 Ry/Bohr/e
siesta: 42 -92227.4292 -92227.6920 -92227.7168 0.0134 -3.5562
Dipole moment in unit cell = 0.0000 0.0000 1.3072 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000630 Ry/Bohr/e
siesta: 43 -92227.4279 -92227.6830 -92227.7083 0.0108 -3.5622
Dipole moment in unit cell = 0.0000 0.0000 1.3173 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000635 Ry/Bohr/e
siesta: 44 -92227.4277 -92227.6762 -92227.7019 0.0107 -3.5637
Dipole moment in unit cell = 0.0000 0.0000 1.4089 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000679 Ry/Bohr/e
siesta: 45 -92227.4263 -92227.6046 -92227.6303 0.0063 -3.5735
Dipole moment in unit cell = 0.0000 0.0000 1.4178 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000683 Ry/Bohr/e
siesta: 46 -92227.4259 -92227.5919 -92227.6179 0.0055 -3.5753
Dipole moment in unit cell = 0.0000 0.0000 1.4283 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000688 Ry/Bohr/e
siesta: 47 -92227.4255 -92227.5244 -92227.5505 0.0046 -3.5764
Dipole moment in unit cell = 0.0000 0.0000 1.4215 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000685 Ry/Bohr/e
siesta: 48 -92227.4256 -92227.5026 -92227.5288 0.0048 -3.5756
Dipole moment in unit cell = 0.0000 0.0000 1.4274 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000688 Ry/Bohr/e
siesta: 49 -92227.4251 -92227.5477 -92227.5738 0.0055 -3.5768
Dipole moment in unit cell = 0.0000 0.0000 1.4279 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000688 Ry/Bohr/e
siesta: 50 -92227.4251 -92227.5589 -92227.5851 0.0056 -3.5766
Dipole moment in unit cell = 0.0000 0.0000 1.4418 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000695 Ry/Bohr/e
siesta: 51 -92227.4249 -92227.6189 -92227.6451 0.0066 -3.5777
Dipole moment in unit cell = 0.0000 0.0000 1.4355 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000692 Ry/Bohr/e
siesta: 52 -92227.4249 -92227.6384 -92227.6646 0.0069 -3.5765
Dipole moment in unit cell = 0.0000 0.0000 1.4363 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000692 Ry/Bohr/e
siesta: 53 -92227.4249 -92227.6551 -92227.6813 0.0066 -3.5764
Dipole moment in unit cell = 0.0000 0.0000 1.4521 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000700 Ry/Bohr/e
siesta: 54 -92227.4246 -92227.6510 -92227.6773 0.0062 -3.5785
Dipole moment in unit cell = 0.0000 0.0000 1.5025 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000724 Ry/Bohr/e
siesta: 55 -92227.4242 -92227.5903 -92227.6166 0.0046 -3.5846
Dipole moment in unit cell = 0.0000 0.0000 1.5108 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000728 Ry/Bohr/e
siesta: 56 -92227.4240 -92227.5791 -92227.6055 0.0038 -3.5862
Dipole moment in unit cell = 0.0000 0.0000 1.5184 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000732 Ry/Bohr/e
siesta: 57 -92227.4237 -92227.5740 -92227.6005 0.0027 -3.5884
Dipole moment in unit cell = 0.0000 0.0000 1.5200 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000733 Ry/Bohr/e
siesta: 58 -92227.4238 -92227.7040 -92227.7306 0.0038 -3.5894
Dipole moment in unit cell = 0.0000 0.0000 1.5254 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000735 Ry/Bohr/e
siesta: 59 -92227.4241 -92227.6815 -92227.7081 0.0031 -3.5894
Dipole moment in unit cell = 0.0000 0.0000 1.5167 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000731 Ry/Bohr/e
siesta: 60 -92227.4241 -92227.6780 -92227.7047 0.0029 -3.5881
Dipole moment in unit cell = 0.0000 0.0000 1.5291 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000737 Ry/Bohr/e
siesta: 61 -92227.4235 -92227.6504 -92227.6769 0.0023 -3.5877
Dipole moment in unit cell = 0.0000 0.0000 1.5355 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000740 Ry/Bohr/e
siesta: 62 -92227.4234 -92227.6561 -92227.6826 0.0024 -3.5884
Dipole moment in unit cell = 0.0000 0.0000 1.5485 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000746 Ry/Bohr/e
siesta: 63 -92227.4229 -92227.4588 -92227.4853 0.0008 -3.5920
Dipole moment in unit cell = 0.0000 0.0000 1.5502 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000747 Ry/Bohr/e
siesta: 64 -92227.4229 -92227.4555 -92227.4823 0.0009 -3.5921
Dipole moment in unit cell = 0.0000 0.0000 1.5539 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000749 Ry/Bohr/e
siesta: 65 -92227.4229 -92227.4449 -92227.4716 0.0010 -3.5930
Dipole moment in unit cell = 0.0000 0.0000 1.5595 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000752 Ry/Bohr/e
siesta: 66 -92227.4229 -92227.4431 -92227.4698 0.0008 -3.5937
Dipole moment in unit cell = 0.0000 0.0000 1.5640 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000754 Ry/Bohr/e
siesta: 67 -92227.4228 -92227.4403 -92227.4670 0.0007 -3.5944
Dipole moment in unit cell = 0.0000 0.0000 1.5673 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000755 Ry/Bohr/e
siesta: 68 -92227.4228 -92227.4480 -92227.4748 0.0005 -3.5953
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: 69 -92227.4227 -92227.4489 -92227.4757 0.0005 -3.5956
Dipole moment in unit cell = 0.0000 0.0000 1.5723 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000758 Ry/Bohr/e
siesta: 70 -92227.4227 -92227.4249 -92227.4517 0.0003 -3.5963
Dipole moment in unit cell = 0.0000 0.0000 1.5721 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000758 Ry/Bohr/e
siesta: E_KS(eV) = -92227.4252
siesta: E_KS - E_eggbox = -92227.4252
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 7.849745 -9.046008 0.701573
----------------------------------------
Max 2.251676
Res 0.488743 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.251676 constrained
Stress-tensor-Voigt (kbar): -26.28 -38.25 -34.68 0.55 0.06 2.17
(Free)E + p*V (eV/cell) -92164.7041
Target enthalpy (eV/cell) -92227.4520
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.220 0.495 0.187 1.980 1.977 1.976 1.984 1.974 0.007
0.005 0.002 0.003 0.008 0.228 0.166 0.227
2 11.246 0.487 0.200 1.978 1.972 1.975 1.980 1.972 0.009
0.006 0.003 0.005 0.009 0.229 0.183 0.238
3 11.204 0.487 0.191 1.980 1.977 1.976 1.984 1.975 0.008
0.005 0.002 0.003 0.008 0.231 0.156 0.222
4 11.344 0.415 0.294 1.973 1.962 1.966 1.960 1.962 0.011
0.008 0.007 0.008 0.010 0.226 0.277 0.264
5 11.227 0.497 0.187 1.981 1.977 1.976 1.984 1.974 0.007
0.004 0.002 0.003 0.008 0.227 0.170 0.230
6 11.230 0.504 0.183 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.226 0.171 0.230
13 11.173 0.322 0.244 1.979 1.975 1.976 1.979 1.973 0.004
0.006 0.006 0.004 0.005 0.236 0.242 0.223
15 11.191 0.338 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 0.217
17 11.183 0.331 0.238 1.980 1.974 1.976 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.242 0.244 0.220
19 11.192 0.336 0.237 1.980 1.975 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.246 0.217
21 11.165 0.269 0.292 1.979 1.975 1.969 1.975 1.973 0.005
0.006 0.006 0.005 0.006 0.241 0.241 0.225
23 11.191 0.338 0.237 1.980 1.974 1.977 1.979 1.972 0.004
0.005 0.006 0.004 0.005 0.248 0.246 0.216
25 11.156 0.303 0.258 1.980 1.974 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.231 0.226 0.230
26 11.155 0.302 0.257 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.226 0.230
27 11.154 0.301 0.257 1.980 1.974 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.225 0.231
28 11.156 0.302 0.257 1.980 1.974 1.975 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.229
29 11.153 0.300 0.260 1.980 1.974 1.973 1.978 1.974 0.005
0.006 0.006 0.005 0.006 0.233 0.221 0.231
30 11.157 0.303 0.257 1.980 1.974 1.975 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.234 0.226 0.229
37 11.155 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.231 0.231 0.227
39 11.157 0.300 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.234 0.232 0.226
41 11.156 0.298 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.227
43 11.157 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.234 0.231 0.226
45 11.157 0.297 0.258 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.228
47 11.158 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.234 0.231 0.226
49 11.158 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.235 0.230 0.226
50 11.157 0.299 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
51 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.226
52 11.157 0.299 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
53 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.230 0.226
54 11.158 0.299 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
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 11.152 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
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 0.299 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 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
71 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.231 0.226 0.230
73 11.190 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
74 11.190 0.337 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 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
78 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
85 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
87 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
89 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
91 11.206 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.225 0.169 0.229
93 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
95 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.774 1.865 -0.037 1.717 1.869 1.641 -0.084 -0.139 -0.084
0.007 0.005 0.005 0.005 0.005
8 6.764 1.868 -0.038 1.700 1.854 1.652 -0.082 -0.132 -0.084
0.007 0.005 0.005 0.005 0.005
9 6.768 1.863 -0.036 1.709 1.849 1.659 -0.083 -0.135 -0.086
0.006 0.005 0.005 0.005 0.005
10 6.737 1.855 -0.035 1.740 1.747 1.659 -0.091 -0.090 -0.077
0.008 0.004 0.005 0.006 0.006
11 6.777 1.864 -0.037 1.713 1.877 1.643 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
12 6.779 1.864 -0.038 1.704 1.883 1.650 -0.084 -0.142 -0.085
0.007 0.005 0.005 0.005 0.005
14 6.824 1.867 -0.050 1.753 1.732 1.801 -0.104 -0.103 -0.110
0.009 0.007 0.007 0.009 0.006
16 6.831 1.871 -0.051 1.759 1.720 1.815 -0.106 -0.100 -0.113
0.009 0.007 0.006 0.009 0.007
18 6.830 1.869 -0.051 1.761 1.723 1.810 -0.106 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
20 6.829 1.871 -0.051 1.758 1.717 1.816 -0.105 -0.100 -0.114
0.009 0.007 0.006 0.009 0.006
22 6.809 1.872 -0.052 1.759 1.714 1.794 -0.106 -0.102 -0.109
0.009 0.007 0.007 0.009 0.007
24 6.829 1.871 -0.052 1.757 1.718 1.816 -0.105 -0.100 -0.114
0.009 0.007 0.006 0.009 0.006
31 6.845 1.856 -0.046 1.774 1.775 1.776 -0.108 -0.110 -0.109
0.008 0.007 0.007 0.008 0.006
32 6.844 1.857 -0.047 1.771 1.782 1.771 -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 1.779 1.774 -0.107 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
34 6.843 1.858 -0.047 1.773 1.782 1.768 -0.107 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
35 6.844 1.855 -0.046 1.776 1.773 1.776 -0.108 -0.108 -0.110
0.008 0.007 0.007 0.008 0.006
36 6.843 1.858 -0.047 1.771 1.781 1.771 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.844 1.855 -0.045 1.769 1.772 1.781 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
40 6.844 1.855 -0.045 1.768 1.771 1.784 -0.107 -0.108 -0.110
0.008 0.007 0.007 0.009 0.006
42 6.844 1.855 -0.045 1.770 1.771 1.782 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
44 6.844 1.855 -0.045 1.768 1.770 1.784 -0.106 -0.108 -0.110
0.008 0.007 0.007 0.009 0.006
46 6.844 1.855 -0.045 1.769 1.773 1.781 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
48 6.844 1.855 -0.045 1.768 1.771 1.784 -0.107 -0.108 -0.110
0.008 0.007 0.007 0.009 0.006
55 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
56 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
57 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
58 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
59 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
60 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
62 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
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 1.770 1.783 1.771 -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 1.771 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.868 -0.050 1.762 1.722 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.835 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 1.643 -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 1.642 -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 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.854 1.689 0.007 0.258 0.317 0.310 0.009 0.035 0.045
0.034 0.036 0.042 0.046 0.025
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 794 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.99269198 0.66457740 0.37479869 1 1 Zn
0.49349332 0.66465758 0.37488379 1 2 Zn
0.99160286 0.33101411 0.37475278 1 3 Zn
0.49463143 0.32990099 0.37511107 1 4 Zn
0.99302274 0.99759706 0.37482032 1 5 Zn
0.49330453 0.99788396 0.37485037 1 6 Zn
0.68056650 0.66449124 0.37521480 2 7 O
0.18088751 0.66382750 0.37539900 2 8 O
0.68101264 0.33121220 0.37508028 2 9 O
0.18198882 0.33201597 0.37604915 2 10 O
0.68069666 0.99780590 0.37521163 2 11 O
0.18057958 0.99809164 0.37525314 2 12 O
0.24070152 0.16316735 0.34407470 1 13 Zn
0.43121726 0.16429644 0.34411023 2 14 O
0.73987378 0.83114150 0.34431818 1 15 Zn
0.93170129 0.83105565 0.34435391 2 16 O
0.24026676 0.83139743 0.34422304 1 17 Zn
0.43133213 0.83104110 0.34432901 2 18 O
0.73980093 0.49759875 0.34433225 1 19 Zn
0.93198056 0.49767414 0.34439461 2 20 O
0.24019842 0.49887571 0.34369878 1 21 Zn
0.43096876 0.49837875 0.34410185 2 22 O
0.73974139 0.16444818 0.34433429 1 23 Zn
0.93197022 0.16482673 0.34438545 2 24 O
0.49160176 0.16433551 0.28118141 1 25 Zn
0.99149301 0.83108679 0.28112642 1 26 Zn
0.49161696 0.83110828 0.28114794 1 27 Zn
0.99139185 0.49776961 0.28107577 1 28 Zn
0.49168214 0.49772681 0.28106748 1 29 Zn
0.99142449 0.16432164 0.28109039 1 30 Zn
0.18147517 0.16474742 0.28126549 2 31 O
0.68151923 0.83114945 0.28112581 2 32 O
0.18149802 0.83110144 0.28119042 2 33 O
0.68146529 0.49786649 0.28113849 2 34 O
0.18154203 0.49769799 0.28131399 2 35 O
0.68155124 0.16452344 0.28111951 2 36 O
0.24119576 0.99766057 0.25004390 1 37 Zn
0.43150068 0.99782089 0.25015700 2 38 O
0.74104248 0.66442932 0.25007000 1 39 Zn
0.93163793 0.66446537 0.25019248 2 40 O
0.24117316 0.66451794 0.25002655 1 41 Zn
0.43150481 0.66446384 0.25018364 2 42 O
0.74103356 0.33102228 0.25007730 1 43 Zn
0.93165930 0.33120798 0.25019531 2 44 O
0.24120132 0.33101071 0.24999831 1 45 Zn
0.43148917 0.33125990 0.25018266 2 46 O
0.74103709 0.99773556 0.25007802 1 47 Zn
0.93163741 0.99787108 0.25018744 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.33221611 0.41225738 0.42971760 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.0769 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000037 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92228.1716 -92227.9749 -92228.0017 0.0735 -3.4269
Dipole moment in unit cell = 0.0000 0.0000 25.8829 D
Electric field for dipole correction = -0.000000 -0.000000 -0.012475 Ry/Bohr/e
siesta: 2 -92322.7754 -92224.6593 -92224.6691 2.4724 -1.8653
Dipole moment in unit cell = 0.0000 0.0000 0.4520 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e
siesta: 3 -92228.0997 -92227.9667 -92228.0596 0.0598 -3.4331
Dipole moment in unit cell = 0.0000 0.0000 1.1985 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000578 Ry/Bohr/e
siesta: 4 -92228.0178 -92227.9481 -92227.9605 0.0265 -3.5161
Dipole moment in unit cell = 0.0000 0.0000 1.3598 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000655 Ry/Bohr/e
siesta: 5 -92228.0104 -92227.9437 -92227.9670 0.0249 -3.5410
Dipole moment in unit cell = 0.0000 0.0000 1.8515 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000892 Ry/Bohr/e
siesta: 6 -92228.0030 -92227.9281 -92227.9531 0.0212 -3.6184
Dipole moment in unit cell = 0.0000 0.0000 1.7738 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000855 Ry/Bohr/e
siesta: 7 -92227.9966 -92227.9264 -92227.9546 0.0135 -3.5705
Dipole moment in unit cell = 0.0000 0.0000 1.4801 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000713 Ry/Bohr/e
siesta: 8 -92228.0007 -92227.9350 -92227.9616 0.0138 -3.5136
Dipole moment in unit cell = 0.0000 0.0000 1.4855 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000716 Ry/Bohr/e
siesta: 9 -92227.9991 -92227.9392 -92227.9628 0.0130 -3.5176
Dipole moment in unit cell = 0.0000 0.0000 1.5632 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000753 Ry/Bohr/e
siesta: 10 -92227.9964 -92227.9684 -92227.9922 0.0041 -3.5433
Dipole moment in unit cell = 0.0000 0.0000 1.5874 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000765 Ry/Bohr/e
siesta: 11 -92227.9951 -92227.9753 -92228.0003 0.0030 -3.5519
Dipole moment in unit cell = 0.0000 0.0000 1.5430 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000744 Ry/Bohr/e
siesta: 12 -92227.9948 -92227.9871 -92228.0127 0.0014 -3.5458
Dipole moment in unit cell = 0.0000 0.0000 1.5522 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000748 Ry/Bohr/e
siesta: 13 -92227.9947 -92227.9879 -92228.0133 0.0012 -3.5464
Dipole moment in unit cell = 0.0000 0.0000 1.5620 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000753 Ry/Bohr/e
siesta: 14 -92227.9948 -92227.9887 -92228.0141 0.0006 -3.5452
Dipole moment in unit cell = 0.0000 0.0000 1.5627 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000753 Ry/Bohr/e
siesta: 15 -92227.9947 -92227.9908 -92228.0160 0.0004 -3.5448
Dipole moment in unit cell = 0.0000 0.0000 1.5565 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000750 Ry/Bohr/e
siesta: E_KS(eV) = -92227.9917
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 7.647485 -9.038731 0.999449
----------------------------------------
Max 1.767152
Res 0.450927 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.767152 constrained
Stress-tensor-Voigt (kbar): -27.62 -39.04 -33.08 0.45 0.05 2.01
(Free)E + p*V (eV/cell) -92164.9345
Target enthalpy (eV/cell) -92228.0169
mulliken: Mulliken Atomic and Orbital Populations:
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 0.483 0.193 1.980 1.977 1.975 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.229 0.168 0.228
2 11.238 0.473 0.206 1.978 1.973 1.974 1.979 1.971 0.009
0.006 0.003 0.004 0.009 0.231 0.183 0.238
3 11.199 0.479 0.194 1.979 1.977 1.976 1.984 1.974 0.008
0.005 0.002 0.003 0.008 0.233 0.156 0.221
4 11.338 0.419 0.289 1.974 1.964 1.967 1.961 1.962 0.010
0.008 0.006 0.008 0.010 0.227 0.272 0.261
5 11.219 0.484 0.193 1.981 1.977 1.975 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.228 0.172 0.230
6 11.226 0.494 0.189 1.981 1.977 1.975 1.984 1.972 0.007
0.004 0.002 0.003 0.008 0.227 0.173 0.230
13 11.175 0.328 0.240 1.980 1.975 1.976 1.980 1.973 0.004
0.006 0.006 0.005 0.005 0.234 0.241 0.223
15 11.192 0.341 0.233 1.980 1.975 1.977 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.246 0.245 0.218
17 11.186 0.338 0.235 1.980 1.974 1.977 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.240 0.243 0.220
19 11.192 0.339 0.236 1.980 1.975 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.247 0.245 0.217
21 11.165 0.271 0.291 1.979 1.975 1.969 1.975 1.973 0.005
0.006 0.006 0.005 0.006 0.240 0.240 0.226
23 11.192 0.340 0.236 1.980 1.974 1.977 1.980 1.973 0.004
0.005 0.006 0.004 0.005 0.247 0.245 0.216
25 11.159 0.307 0.256 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.230
26 11.158 0.306 0.255 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.226 0.230
27 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 0.225 0.230
28 11.158 0.306 0.256 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.229
29 11.156 0.303 0.259 1.980 1.974 1.974 1.978 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.222 0.231
30 11.160 0.307 0.256 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.229
37 11.156 0.301 0.256 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
39 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
41 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.227
43 11.157 0.301 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.225
45 11.155 0.297 0.258 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.231 0.232 0.227
47 11.157 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.226
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 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.226
51 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.235 0.229 0.227
52 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.226
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 0.006 0.235 0.229 0.227
54 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.236 0.230 0.226
61 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
63 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
65 11.151 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 11.152 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 11.151 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 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.226 0.230
73 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
74 11.190 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.218
75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.245 0.219
78 11.192 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 0.245 0.219
85 11.205 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 0.225 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 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.783 1.863 -0.038 1.717 1.871 1.650 -0.085 -0.139 -0.084
0.007 0.005 0.005 0.005 0.006
8 6.770 1.868 -0.039 1.703 1.853 1.657 -0.084 -0.132 -0.084
0.007 0.005 0.005 0.005 0.005
9 6.779 1.862 -0.037 1.711 1.852 1.668 -0.084 -0.135 -0.086
0.007 0.005 0.005 0.006 0.005
10 6.733 1.853 -0.033 1.741 1.743 1.658 -0.092 -0.088 -0.076
0.008 0.004 0.005 0.006 0.006
11 6.785 1.863 -0.038 1.714 1.878 1.651 -0.085 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
12 6.787 1.863 -0.039 1.706 1.883 1.658 -0.085 -0.142 -0.085
0.007 0.005 0.005 0.005 0.005
14 6.821 1.868 -0.049 1.752 1.731 1.799 -0.103 -0.103 -0.110
0.009 0.007 0.006 0.009 0.006
16 6.828 1.870 -0.051 1.754 1.721 1.814 -0.104 -0.100 -0.114
0.009 0.007 0.006 0.009 0.007
18 6.827 1.869 -0.050 1.758 1.724 1.807 -0.105 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
20 6.826 1.871 -0.051 1.752 1.718 1.816 -0.103 -0.100 -0.115
0.009 0.007 0.006 0.009 0.006
22 6.801 1.872 -0.050 1.755 1.711 1.789 -0.104 -0.101 -0.108
0.009 0.007 0.007 0.009 0.007
24 6.826 1.871 -0.051 1.751 1.719 1.815 -0.102 -0.100 -0.114
0.009 0.007 0.006 0.009 0.006
31 6.844 1.857 -0.046 1.774 1.774 1.775 -0.108 -0.110 -0.109
0.008 0.007 0.007 0.008 0.006
32 6.843 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
33 6.843 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
34 6.843 1.858 -0.047 1.772 1.782 1.767 -0.106 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
35 6.845 1.856 -0.046 1.778 1.771 1.777 -0.109 -0.108 -0.110
0.008 0.007 0.007 0.008 0.006
36 6.843 1.858 -0.047 1.770 1.781 1.770 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.008 0.006
38 6.844 1.856 -0.046 1.769 1.773 1.781 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
40 6.844 1.855 -0.045 1.767 1.771 1.785 -0.106 -0.108 -0.111
0.009 0.007 0.007 0.009 0.006
42 6.844 1.855 -0.046 1.769 1.772 1.782 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
44 6.844 1.855 -0.045 1.767 1.771 1.785 -0.106 -0.108 -0.111
0.009 0.007 0.007 0.009 0.006
46 6.844 1.855 -0.045 1.768 1.774 1.781 -0.107 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
48 6.844 1.855 -0.045 1.767 1.771 1.785 -0.106 -0.108 -0.111
0.009 0.007 0.007 0.009 0.006
55 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
56 6.845 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
57 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
58 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
59 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
60 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
62 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
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 1.771 -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 1.770 1.783 1.771 -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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.868 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.052 1.764 1.723 1.817 -0.107 -0.102 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.713 1.877 1.643 -0.084 -0.141 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.777 1.865 -0.037 1.713 1.877 1.642 -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 2.846 1.691 0.007 0.244 0.322 0.311 0.008 0.032 0.044
0.035 0.036 0.043 0.047 0.026
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 862 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.99523915 0.66451865 0.37438991 1 1 Zn
0.49732264 0.66472711 0.37461118 1 2 Zn
0.99240744 0.33058743 0.37427056 1 3 Zn
0.50028171 0.32769330 0.37520211 1 4 Zn
0.99609912 0.99703642 0.37444616 1 5 Zn
0.49683177 0.99778236 0.37452430 1 6 Zn
0.67922490 0.66429462 0.37548380 2 7 O
0.18005952 0.66256891 0.37596274 2 8 O
0.68038486 0.33110246 0.37513406 2 9 O
0.18292293 0.33319225 0.37765311 2 10 O
0.67956330 0.99757942 0.37547557 2 11 O
0.17925890 0.99832234 0.37558350 2 12 O
0.24006394 0.16085252 0.34451178 1 13 Zn
0.43093287 0.16378815 0.34460414 2 14 O
0.73791183 0.83091865 0.34514483 1 15 Zn
0.93219135 0.83069543 0.34523772 2 16 O
0.23893358 0.83158407 0.34489746 1 17 Zn
0.43123154 0.83065759 0.34517298 2 18 O
0.73772241 0.49704081 0.34518140 1 19 Zn
0.93291746 0.49723685 0.34534355 2 20 O
0.23875590 0.50036093 0.34353439 1 21 Zn
0.43028678 0.49906881 0.34458235 2 22 O
0.73756760 0.16418266 0.34518670 1 23 Zn
0.93289056 0.16516691 0.34531972 2 24 O
0.49240457 0.16388974 0.28100368 1 25 Zn
0.99212183 0.83077640 0.28086069 1 26 Zn
0.49244408 0.83083227 0.28091665 1 27 Zn
0.99185880 0.49748506 0.28072899 1 28 Zn
0.49261356 0.49737378 0.28070746 1 29 Zn
0.99194368 0.16385368 0.28076701 1 30 Zn
0.18158745 0.16496069 0.28123428 2 31 O
0.68170200 0.83093930 0.28087109 2 32 O
0.18164686 0.83081447 0.28103910 2 33 O
0.68156175 0.49773694 0.28090406 2 34 O
0.18176129 0.49729884 0.28136038 2 35 O
0.68178523 0.16437835 0.28085472 2 36 O
0.24134898 0.99720154 0.25005036 1 37 Zn
0.43166977 0.99761839 0.25034443 2 38 O
0.74095046 0.66413363 0.25011822 1 39 Zn
0.93202663 0.66422737 0.25043668 2 40 O
0.24129022 0.66436406 0.25000526 1 41 Zn
0.43168050 0.66422338 0.25041370 2 42 O
0.74092725 0.33060867 0.25013720 1 43 Zn
0.93208218 0.33109149 0.25044402 2 44 O
0.24136344 0.33057858 0.24993183 1 45 Zn
0.43163983 0.33122647 0.25041113 2 46 O
0.74093644 0.99739652 0.25013908 1 47 Zn
0.93202528 0.99774888 0.25042357 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.32809543 0.41215771 0.42944226 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 -0.6218 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 -92229.0077 -92228.7107 -92228.7359 0.0871 -3.4645
Dipole moment in unit cell = 0.0000 0.0000 34.7574 D
Electric field for dipole correction = -0.000000 -0.000000 -0.016752 Ry/Bohr/e
siesta: 2 -92418.1912 -92222.6738 -92222.6825 3.8907 -1.4106
Dipole moment in unit cell = -0.0000 -0.0000 -0.1315 D
Electric field for dipole correction = 0.000000 0.000000 0.000063 Ry/Bohr/e
siesta: 3 -92228.8815 -92228.6933 -92228.7318 0.0818 -3.4289
Dipole moment in unit cell = 0.0000 0.0000 1.6634 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000802 Ry/Bohr/e
siesta: 4 -92228.6412 -92228.6114 -92228.6202 0.0373 -3.5140
Dipole moment in unit cell = 0.0000 0.0000 1.5890 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000766 Ry/Bohr/e
siesta: 5 -92228.6412 -92228.6148 -92228.6377 0.0375 -3.5020
Dipole moment in unit cell = 0.0000 0.0000 0.9337 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000450 Ry/Bohr/e
siesta: 6 -92228.6636 -92228.6416 -92228.6638 0.0437 -3.4118
Dipole moment in unit cell = 0.0000 0.0000 1.5789 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000761 Ry/Bohr/e
siesta: 7 -92228.6212 -92228.5825 -92228.5964 0.0182 -3.4652
Dipole moment in unit cell = 0.0000 0.0000 1.3434 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000647 Ry/Bohr/e
siesta: 8 -92228.6267 -92228.5899 -92228.6142 0.0179 -3.4270
Dipole moment in unit cell = 0.0000 0.0000 1.6715 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e
siesta: 9 -92228.6134 -92228.5565 -92228.5781 0.0089 -3.4750
Dipole moment in unit cell = 0.0000 0.0000 1.6056 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000774 Ry/Bohr/e
siesta: 10 -92228.6177 -92228.5504 -92228.5724 0.0104 -3.4647
Dipole moment in unit cell = 0.0000 0.0000 1.5085 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000727 Ry/Bohr/e
siesta: 11 -92228.6161 -92228.5704 -92228.5904 0.0097 -3.4589
Dipole moment in unit cell = 0.0000 0.0000 1.5293 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000737 Ry/Bohr/e
siesta: 12 -92228.6117 -92228.5952 -92228.6153 0.0037 -3.4773
Dipole moment in unit cell = 0.0000 0.0000 1.5588 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000751 Ry/Bohr/e
siesta: 13 -92228.6113 -92228.5972 -92228.6199 0.0048 -3.4820
Dipole moment in unit cell = 0.0000 0.0000 1.5677 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000756 Ry/Bohr/e
siesta: 14 -92228.6117 -92228.5918 -92228.6148 0.0016 -3.4745
Dipole moment in unit cell = 0.0000 0.0000 1.5607 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000752 Ry/Bohr/e
siesta: 15 -92228.6119 -92228.5929 -92228.6149 0.0016 -3.4730
Dipole moment in unit cell = 0.0000 0.0000 1.5766 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000760 Ry/Bohr/e
siesta: 16 -92228.6115 -92228.6013 -92228.6232 0.0005 -3.4738
Dipole moment in unit cell = 0.0000 0.0000 1.5780 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000761 Ry/Bohr/e
siesta: E_KS(eV) = -92228.6012
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.273445 -8.355631 -0.090927
----------------------------------------
Max 1.495843
Res 0.399396 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.495843 constrained
Stress-tensor-Voigt (kbar): -30.83 -40.54 -30.72 0.22 0.13 1.83
(Free)E + p*V (eV/cell) -92164.0578
Target enthalpy (eV/cell) -92228.6233
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.204 0.465 0.201 1.980 1.977 1.973 1.983 1.972 0.007
0.004 0.002 0.003 0.008 0.231 0.170 0.227
2 11.227 0.454 0.216 1.978 1.974 1.972 1.978 1.970 0.009
0.005 0.002 0.004 0.008 0.234 0.184 0.237
3 11.192 0.467 0.200 1.979 1.976 1.975 1.984 1.973 0.007
0.005 0.002 0.002 0.008 0.235 0.158 0.220
4 11.329 0.425 0.282 1.974 1.968 1.967 1.962 1.961 0.010
0.007 0.006 0.008 0.009 0.229 0.264 0.256
5 11.207 0.464 0.202 1.980 1.978 1.973 1.984 1.971 0.007
0.004 0.002 0.003 0.008 0.229 0.174 0.229
6 11.221 0.478 0.197 1.980 1.978 1.973 1.983 1.971 0.007
0.004 0.002 0.003 0.008 0.230 0.176 0.230
13 11.178 0.337 0.236 1.980 1.975 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.005 0.232 0.240 0.223
15 11.191 0.345 0.231 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
17 11.190 0.348 0.229 1.980 1.975 1.977 1.980 1.974 0.004
0.006 0.006 0.004 0.005 0.239 0.242 0.221
19 11.190 0.342 0.234 1.980 1.974 1.977 1.980 1.973 0.004
0.006 0.006 0.004 0.005 0.244 0.243 0.217
21 11.165 0.274 0.290 1.980 1.975 1.969 1.975 1.974 0.005
0.006 0.006 0.005 0.006 0.238 0.237 0.228
23 11.192 0.343 0.235 1.980 1.974 1.977 1.981 1.973 0.004
0.006 0.006 0.003 0.005 0.243 0.244 0.217
25 11.163 0.312 0.254 1.980 1.974 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.233 0.226 0.230
26 11.163 0.313 0.253 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 11.163 0.314 0.252 1.980 1.974 1.976 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.226 0.230
28 11.162 0.311 0.254 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.229
29 11.160 0.308 0.258 1.979 1.974 1.974 1.979 1.973 0.005
0.005 0.006 0.005 0.006 0.234 0.223 0.230
30 11.164 0.313 0.253 1.980 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.225 0.229
37 11.158 0.303 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
39 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.225
41 11.156 0.300 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.230 0.232 0.227
43 11.157 0.301 0.256 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.233 0.231 0.225
45 11.154 0.296 0.259 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.230 0.231 0.227
47 11.156 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 0.225
49 11.161 0.304 0.256 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
50 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
51 11.161 0.304 0.256 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
52 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
53 11.161 0.304 0.256 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
54 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
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 11.153 0.301 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
65 11.152 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
67 11.153 0.301 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
69 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
71 11.152 0.300 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 0.336 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 11.191 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 0.218
75 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
76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
78 11.192 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 0.244 0.219
85 11.206 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.206 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.168 0.229
89 11.206 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.207 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.206 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.206 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.005 0.002 0.003 0.008 0.225 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.797 1.862 -0.040 1.718 1.874 1.662 -0.087 -0.140 -0.083
0.007 0.005 0.005 0.006 0.006
8 6.779 1.869 -0.040 1.708 1.850 1.666 -0.086 -0.131 -0.083
0.007 0.005 0.005 0.006 0.006
9 6.797 1.861 -0.039 1.715 1.857 1.679 -0.086 -0.135 -0.084
0.007 0.005 0.005 0.006 0.006
10 6.726 1.850 -0.031 1.741 1.736 1.657 -0.094 -0.087 -0.075
0.008 0.004 0.005 0.006 0.005
11 6.798 1.862 -0.040 1.715 1.880 1.663 -0.086 -0.141 -0.084
0.007 0.005 0.005 0.006 0.006
12 6.799 1.862 -0.040 1.709 1.883 1.669 -0.087 -0.142 -0.084
0.007 0.005 0.005 0.006 0.006
14 6.817 1.868 -0.049 1.751 1.730 1.794 -0.102 -0.102 -0.110
0.008 0.007 0.006 0.008 0.007
16 6.823 1.870 -0.050 1.746 1.723 1.812 -0.101 -0.100 -0.114
0.009 0.007 0.006 0.008 0.007
18 6.821 1.869 -0.049 1.753 1.725 1.802 -0.102 -0.101 -0.111
0.009 0.006 0.006 0.008 0.007
20 6.822 1.870 -0.050 1.743 1.722 1.815 -0.099 -0.100 -0.115
0.009 0.007 0.006 0.008 0.006
22 6.788 1.872 -0.048 1.749 1.707 1.780 -0.103 -0.099 -0.106
0.008 0.007 0.006 0.008 0.007
24 6.822 1.871 -0.050 1.742 1.722 1.814 -0.099 -0.099 -0.115
0.009 0.007 0.006 0.008 0.006
31 6.842 1.857 -0.046 1.775 1.772 1.775 -0.108 -0.110 -0.108
0.008 0.007 0.007 0.008 0.006
32 6.842 1.858 -0.047 1.770 1.782 1.768 -0.106 -0.113 -0.108
0.008 0.007 0.007 0.008 0.006
33 6.842 1.857 -0.046 1.770 1.778 1.772 -0.106 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
34 6.842 1.858 -0.047 1.771 1.782 1.766 -0.106 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
35 6.847 1.856 -0.047 1.780 1.769 1.778 -0.110 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
36 6.842 1.858 -0.047 1.769 1.781 1.769 -0.105 -0.112 -0.108
0.008 0.007 0.007 0.008 0.006
38 6.844 1.856 -0.046 1.768 1.773 1.781 -0.106 -0.109 -0.110
0.008 0.007 0.007 0.009 0.006
40 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
42 6.844 1.856 -0.046 1.768 1.773 1.782 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
44 6.844 1.856 -0.046 1.764 1.771 1.786 -0.105 -0.108 -0.111
0.009 0.007 0.007 0.009 0.006
46 6.844 1.855 -0.046 1.767 1.774 1.781 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
48 6.845 1.856 -0.046 1.765 1.771 1.787 -0.105 -0.109 -0.111
0.009 0.007 0.007 0.009 0.006
55 6.845 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
56 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
57 6.845 1.855 -0.045 1.772 1.769 1.784 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.844 1.855 -0.045 1.771 1.770 1.782 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.845 1.855 -0.045 1.773 1.769 1.784 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.009 0.006
60 6.844 1.855 -0.045 1.771 1.770 1.782 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
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 1.768 1.782 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.844 1.858 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.844 1.858 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.844 1.858 -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 1.815 -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 1.812 -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 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.869 -0.052 1.764 1.723 1.816 -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 1.712 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 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.777 1.865 -0.037 1.713 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.777 1.865 -0.037 1.713 1.877 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 1.712 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 2.829 1.692 0.006 0.225 0.328 0.309 0.007 0.028 0.042
0.036 0.037 0.044 0.048 0.027
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 864 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.99931462 0.66442465 0.37373588 1 1 Zn
0.50344956 0.66483837 0.37417500 1 2 Zn
0.99369477 0.32990475 0.37349901 1 3 Zn
0.50932217 0.32416101 0.37534778 1 4 Zn
1.00102133 0.99613939 0.37384751 1 5 Zn
0.50247536 0.99761981 0.37400257 1 6 Zn
0.67707835 0.66398003 0.37591421 2 7 O
0.17873473 0.66055516 0.37686472 2 8 O
0.67938041 0.33092687 0.37522011 2 9 O
0.18441750 0.33507431 0.38021946 2 10 O
0.67774994 0.99721706 0.37589787 2 11 O
0.17714581 0.99869145 0.37611208 2 12 O
0.23904382 0.15714879 0.34521111 1 13 Zn
0.43047785 0.16297488 0.34539441 2 14 O
0.73477272 0.83056208 0.34646746 1 15 Zn
0.93297545 0.83011908 0.34665182 2 16 O
0.23680048 0.83188268 0.34597653 1 17 Zn
0.43107059 0.83004398 0.34652333 2 18 O
0.73439678 0.49614811 0.34654004 1 19 Zn
0.93441650 0.49653718 0.34686185 2 20 O
0.23644787 0.50273727 0.34327136 1 21 Zn
0.42919560 0.50017292 0.34535116 2 22 O
0.73408955 0.16375784 0.34655056 1 23 Zn
0.93436312 0.16571119 0.34681455 2 24 O
0.49368908 0.16317650 0.28071929 1 25 Zn
0.99312794 0.83027977 0.28043553 1 26 Zn
0.49376749 0.83039065 0.28054658 1 27 Zn
0.99260592 0.49702978 0.28017415 1 28 Zn
0.49410384 0.49680893 0.28013142 1 29 Zn
0.99277439 0.16310493 0.28024960 1 30 Zn
0.18176708 0.16530192 0.28118434 2 31 O
0.68199443 0.83060307 0.28046356 2 32 O
0.18188499 0.83035533 0.28079698 2 33 O
0.68171608 0.49752966 0.28052899 2 34 O
0.18211209 0.49666021 0.28143461 2 35 O
0.68215961 0.16414621 0.28043105 2 36 O
0.24159412 0.99646711 0.25006069 1 37 Zn
0.43194032 0.99729439 0.25064431 2 38 O
0.74080321 0.66366052 0.25019537 1 39 Zn
0.93264854 0.66384656 0.25082739 2 40 O
0.24147751 0.66411784 0.24997119 1 41 Zn
0.43196161 0.66383865 0.25078178 2 42 O
0.74075715 0.32994689 0.25023304 1 43 Zn
0.93275879 0.33090511 0.25084196 2 44 O
0.24162283 0.32988717 0.24982546 1 45 Zn
0.43188090 0.33117298 0.25077668 2 46 O
0.74077539 0.99685406 0.25023677 1 47 Zn
0.93264586 0.99755336 0.25080137 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.32150234 0.41199825 0.42900172 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 -1.3115 D
Electric field for dipole correction = 0.000000 0.000000 0.000632 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.3579 -92229.2322 -92229.2543 0.1031 -3.5454
Dipole moment in unit cell = 0.0000 0.0000 36.1545 D
Electric field for dipole correction = -0.000000 -0.000000 -0.017425 Ry/Bohr/e
siesta: 2 -92432.2452 -92222.2203 -92222.2290 4.0627 -1.3890
Dipole moment in unit cell = -0.0000 -0.0000 -0.7704 D
Electric field for dipole correction = 0.000000 0.000000 0.000371 Ry/Bohr/e
siesta: 3 -92229.2041 -92229.2077 -92229.2534 0.0995 -3.4917
Dipole moment in unit cell = 0.0000 0.0000 2.2839 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001101 Ry/Bohr/e
siesta: 4 -92228.7587 -92229.0096 -92229.0182 0.0599 -3.4816
Dipole moment in unit cell = 0.0000 0.0000 1.8829 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000907 Ry/Bohr/e
siesta: 5 -92228.7609 -92229.0371 -92229.0556 0.0554 -3.4335
Dipole moment in unit cell = 0.0000 0.0000 1.8850 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000908 Ry/Bohr/e
siesta: 6 -92228.7609 -92229.0370 -92229.0511 0.0554 -3.4337
Dipole moment in unit cell = 0.0000 0.0000 1.3453 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000648 Ry/Bohr/e
siesta: 7 -92228.7269 -92228.9535 -92228.9676 0.0329 -3.3615
Dipole moment in unit cell = 0.0000 0.0000 1.2671 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000611 Ry/Bohr/e
siesta: 8 -92228.7459 -92228.9196 -92228.9403 0.0306 -3.3516
Dipole moment in unit cell = 0.0000 0.0000 1.9813 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000955 Ry/Bohr/e
siesta: 9 -92228.7069 -92228.6611 -92228.6828 0.0185 -3.3916
Dipole moment in unit cell = 0.0000 0.0000 1.7261 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000832 Ry/Bohr/e
siesta: 10 -92228.7168 -92228.6084 -92228.6265 0.0231 -3.3622
Dipole moment in unit cell = 0.0000 0.0000 1.7843 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000860 Ry/Bohr/e
siesta: 11 -92228.7127 -92228.6080 -92228.6195 0.0194 -3.3684
Dipole moment in unit cell = 0.0000 0.0000 1.7732 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000855 Ry/Bohr/e
siesta: 12 -92228.6969 -92228.6582 -92228.6705 0.0119 -3.4125
Dipole moment in unit cell = 0.0000 0.0000 1.6774 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000808 Ry/Bohr/e
siesta: 13 -92228.6974 -92228.6559 -92228.6745 0.0061 -3.3968
Dipole moment in unit cell = 0.0000 0.0000 1.7094 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000824 Ry/Bohr/e
siesta: 14 -92228.6972 -92228.6458 -92228.6625 0.0055 -3.3952
Dipole moment in unit cell = 0.0000 0.0000 1.6891 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000814 Ry/Bohr/e
siesta: 15 -92228.6954 -92228.6682 -92228.6841 0.0027 -3.3920
Dipole moment in unit cell = 0.0000 0.0000 1.6836 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000811 Ry/Bohr/e
siesta: 16 -92228.6955 -92228.6718 -92228.6879 0.0023 -3.3912
Dipole moment in unit cell = 0.0000 0.0000 1.7341 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000836 Ry/Bohr/e
siesta: 17 -92228.6950 -92228.6859 -92228.7018 0.0008 -3.3922
Dipole moment in unit cell = 0.0000 0.0000 1.7304 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000834 Ry/Bohr/e
siesta: 18 -92228.6951 -92228.6861 -92228.7021 0.0007 -3.3915
Dipole moment in unit cell = 0.0000 0.0000 1.7384 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000838 Ry/Bohr/e
siesta: 19 -92228.6949 -92228.6919 -92228.7078 0.0007 -3.3918
Dipole moment in unit cell = 0.0000 0.0000 1.7394 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000838 Ry/Bohr/e
siesta: 20 -92228.6950 -92228.6918 -92228.7078 0.0007 -3.3917
Dipole moment in unit cell = 0.0000 0.0000 1.7387 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000838 Ry/Bohr/e
siesta: 21 -92228.6949 -92228.6945 -92228.7104 0.0002 -3.3924
Dipole moment in unit cell = 0.0000 0.0000 1.7366 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000837 Ry/Bohr/e
siesta: E_KS(eV) = -92228.6947
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.419482 -7.592782 -1.756150
----------------------------------------
Max 2.928231
Res 0.513634 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.928231 constrained
Stress-tensor-Voigt (kbar): -37.43 -43.33 -27.65 -0.22 0.14 1.59
(Free)E + p*V (eV/cell) -92160.1399
Target enthalpy (eV/cell) -92228.7107
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.192 0.441 0.214 1.979 1.978 1.970 1.982 1.970 0.007
0.004 0.002 0.003 0.008 0.233 0.176 0.228
2 11.215 0.428 0.231 1.978 1.976 1.969 1.977 1.966 0.008
0.004 0.002 0.005 0.008 0.238 0.188 0.236
3 11.186 0.453 0.208 1.977 1.976 1.973 1.983 1.972 0.007
0.005 0.002 0.002 0.009 0.238 0.161 0.219
4 11.315 0.431 0.277 1.975 1.972 1.965 1.965 1.958 0.009
0.006 0.005 0.007 0.008 0.231 0.252 0.252
5 11.192 0.436 0.216 1.979 1.979 1.969 1.983 1.968 0.007
0.004 0.002 0.003 0.008 0.231 0.179 0.229
6 11.215 0.457 0.211 1.980 1.979 1.970 1.982 1.967 0.007
0.004 0.002 0.003 0.007 0.234 0.183 0.230
13 11.181 0.350 0.231 1.980 1.974 1.976 1.980 1.974 0.004
0.006 0.007 0.005 0.005 0.227 0.238 0.223
15 11.189 0.351 0.229 1.981 1.974 1.978 1.982 1.973 0.004
0.006 0.006 0.003 0.005 0.238 0.241 0.218
17 11.197 0.363 0.222 1.981 1.975 1.977 1.981 1.974 0.004
0.006 0.006 0.004 0.005 0.235 0.239 0.223
19 11.185 0.345 0.233 1.980 1.974 1.978 1.981 1.972 0.004
0.006 0.006 0.003 0.006 0.238 0.241 0.217
21 11.164 0.277 0.289 1.981 1.974 1.969 1.975 1.975 0.004
0.006 0.006 0.005 0.006 0.234 0.234 0.230
23 11.190 0.345 0.236 1.981 1.974 1.978 1.982 1.972 0.004
0.006 0.006 0.003 0.005 0.238 0.242 0.218
25 11.170 0.320 0.252 1.979 1.975 1.976 1.979 1.973 0.005
0.005 0.005 0.004 0.006 0.234 0.227 0.229
26 11.171 0.322 0.250 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.230
27 11.173 0.325 0.248 1.979 1.975 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.230
28 11.169 0.319 0.253 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.228
29 11.166 0.314 0.257 1.979 1.974 1.975 1.979 1.973 0.005
0.005 0.005 0.004 0.006 0.234 0.225 0.230
30 11.171 0.322 0.251 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.229
37 11.160 0.308 0.253 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.230 0.232 0.227
39 11.154 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.225
41 11.157 0.301 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.229 0.232 0.227
43 11.156 0.303 0.256 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.232 0.232 0.225
45 11.151 0.296 0.259 1.980 1.975 1.975 1.980 1.975 0.004
0.005 0.005 0.004 0.005 0.229 0.231 0.227
47 11.155 0.301 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.225
49 11.164 0.308 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
50 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 0.228 0.227
51 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 0.237 0.229 0.227
52 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 0.228 0.227
53 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 0.237 0.229 0.227
54 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 0.228 0.227
61 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 0.228 0.230
63 11.154 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
65 11.153 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
67 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
69 11.153 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.230
71 11.154 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 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 0.338 0.235 1.980 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 0.338 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 0.249 0.244 0.219
77 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
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 0.477 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 11.208 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 0.168 0.229
89 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.208 0.478 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 6.818 1.858 -0.041 1.722 1.879 1.675 -0.091 -0.140 -0.077
0.008 0.006 0.005 0.007 0.007
8 6.792 1.870 -0.043 1.715 1.845 1.677 -0.089 -0.131 -0.081
0.008 0.005 0.006 0.006 0.006
9 6.824 1.857 -0.042 1.725 1.864 1.687 -0.091 -0.135 -0.076
0.009 0.006 0.006 0.007 0.007
10 6.718 1.843 -0.027 1.741 1.728 1.660 -0.095 -0.085 -0.074
0.007 0.004 0.005 0.006 0.005
11 6.817 1.860 -0.042 1.718 1.884 1.676 -0.089 -0.142 -0.080
0.008 0.006 0.006 0.007 0.006
12 6.819 1.860 -0.042 1.715 1.883 1.683 -0.090 -0.142 -0.081
0.008 0.006 0.006 0.007 0.006
14 6.807 1.868 -0.048 1.748 1.729 1.783 -0.099 -0.101 -0.108
0.008 0.006 0.006 0.008 0.007
16 6.816 1.870 -0.049 1.734 1.728 1.806 -0.096 -0.100 -0.114
0.009 0.006 0.006 0.008 0.007
18 6.811 1.869 -0.047 1.745 1.729 1.791 -0.099 -0.101 -0.110
0.008 0.006 0.006 0.008 0.007
20 6.817 1.870 -0.049 1.729 1.728 1.812 -0.093 -0.100 -0.115
0.009 0.007 0.006 0.008 0.007
22 6.769 1.872 -0.045 1.740 1.699 1.765 -0.099 -0.095 -0.103
0.008 0.006 0.006 0.008 0.006
24 6.815 1.871 -0.049 1.727 1.727 1.810 -0.092 -0.100 -0.115
0.009 0.007 0.006 0.008 0.007
31 6.839 1.858 -0.046 1.775 1.768 1.773 -0.108 -0.110 -0.107
0.008 0.007 0.007 0.008 0.006
32 6.840 1.858 -0.047 1.768 1.782 1.766 -0.105 -0.113 -0.106
0.008 0.007 0.007 0.008 0.006
33 6.839 1.857 -0.046 1.768 1.777 1.771 -0.106 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
34 6.840 1.859 -0.047 1.770 1.781 1.765 -0.105 -0.113 -0.106
0.008 0.007 0.007 0.008 0.006
35 6.849 1.857 -0.047 1.784 1.765 1.780 -0.111 -0.107 -0.110
0.009 0.007 0.007 0.009 0.006
36 6.840 1.859 -0.047 1.768 1.780 1.767 -0.105 -0.113 -0.106
0.008 0.007 0.007 0.008 0.006
38 6.844 1.857 -0.046 1.766 1.774 1.782 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
40 6.845 1.856 -0.046 1.761 1.772 1.789 -0.104 -0.109 -0.112
0.009 0.007 0.006 0.009 0.006
42 6.844 1.856 -0.046 1.766 1.775 1.781 -0.106 -0.109 -0.110
0.009 0.007 0.006 0.008 0.006
44 6.844 1.856 -0.046 1.760 1.772 1.789 -0.104 -0.109 -0.112
0.009 0.007 0.006 0.009 0.006
46 6.844 1.856 -0.046 1.765 1.776 1.781 -0.105 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
48 6.845 1.856 -0.046 1.761 1.772 1.789 -0.104 -0.109 -0.112
0.009 0.007 0.006 0.009 0.006
55 6.844 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
56 6.844 1.855 -0.045 1.772 1.769 1.781 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.844 1.855 -0.045 1.773 1.768 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 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
59 6.845 1.855 -0.046 1.773 1.768 1.783 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
60 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
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 6.843 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 1.768 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 1.781 1.773 -0.105 -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 1.768 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.050 1.762 1.721 1.812 -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 1.763 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 1.723 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.037 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.793 1.684 0.006 0.201 0.336 0.297 0.007 0.022 0.038
0.038 0.037 0.047 0.049 0.029
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 864 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.99748493 0.66446685 0.37402951 1 1 Zn
0.50069887 0.66478842 0.37437083 1 2 Zn
0.99311682 0.33021124 0.37384540 1 3 Zn
0.50526345 0.32574684 0.37528238 1 4 Zn
0.99881150 0.99654211 0.37411627 1 5 Zn
0.49994166 0.99769279 0.37423680 1 6 Zn
0.67804205 0.66412127 0.37572098 2 7 O
0.17932950 0.66145923 0.37645977 2 8 O
0.67983136 0.33100570 0.37518148 2 9 O
0.18374651 0.33422936 0.37906729 2 10 O
0.67856405 0.99737974 0.37570828 2 11 O
0.17809449 0.99852573 0.37587478 2 12 O
0.23950181 0.15881158 0.34489715 1 13 Zn
0.43068213 0.16334000 0.34503962 2 14 O
0.73618203 0.83072216 0.34587366 1 15 Zn
0.93262343 0.83037783 0.34601696 2 16 O
0.23775814 0.83174862 0.34549208 1 17 Zn
0.43114284 0.83031946 0.34591709 2 18 O
0.73588982 0.49654889 0.34593008 1 19 Zn
0.93374350 0.49685129 0.34618021 2 20 O
0.23748406 0.50167041 0.34338945 1 21 Zn
0.42968549 0.49967723 0.34500601 2 22 O
0.73565103 0.16394857 0.34593826 1 23 Zn
0.93370201 0.16546683 0.34614345 2 24 O
0.49311240 0.16349671 0.28084697 1 25 Zn
0.99267624 0.83050273 0.28062641 1 26 Zn
0.49317334 0.83058892 0.28071272 1 27 Zn
0.99227050 0.49723418 0.28042325 1 28 Zn
0.49343478 0.49706252 0.28039003 1 29 Zn
0.99240144 0.16344108 0.28048189 1 30 Zn
0.18168644 0.16514872 0.28120676 2 31 O
0.68186315 0.83075402 0.28064652 2 32 O
0.18177808 0.83056146 0.28090568 2 33 O
0.68164679 0.49762271 0.28069738 2 34 O
0.18195460 0.49694693 0.28140128 2 35 O
0.68199153 0.16425043 0.28062126 2 36 O
0.24148406 0.99679683 0.25005605 1 37 Zn
0.43181886 0.99743985 0.25050968 2 38 O
0.74086932 0.66387292 0.25016073 1 39 Zn
0.93236933 0.66401753 0.25065198 2 40 O
0.24139343 0.66422838 0.24998649 1 41 Zn
0.43183540 0.66401137 0.25061653 2 42 O
0.74083352 0.33024400 0.25019002 1 43 Zn
0.93245502 0.33098878 0.25066330 2 44 O
0.24150638 0.33019758 0.24987321 1 45 Zn
0.43177267 0.33119699 0.25061256 2 46 O
0.74084769 0.99709760 0.25019291 1 47 Zn
0.93236725 0.99764114 0.25063175 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.32446231 0.41206984 0.42919950 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 5
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 3.2599 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001571 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92228.9426 -92228.4611 -92228.4770 0.0610 -3.6866
Dipole moment in unit cell = -0.0000 -0.0000 -12.8470 D
Electric field for dipole correction = 0.000000 0.000000 0.006192 Ry/Bohr/e
siesta: 2 -92240.7082 -92227.4792 -92227.5087 1.1896 -3.9191
Dipole moment in unit cell = 0.0000 0.0000 2.6710 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001287 Ry/Bohr/e
siesta: 3 -92228.8663 -92228.4756 -92228.5467 0.0490 -3.5717
Dipole moment in unit cell = 0.0000 0.0000 1.2515 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000603 Ry/Bohr/e
siesta: 4 -92228.8440 -92228.4951 -92228.5225 0.0361 -3.3715
Dipole moment in unit cell = 0.0000 0.0000 1.5471 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000746 Ry/Bohr/e
siesta: 5 -92228.8245 -92228.4951 -92228.5064 0.0315 -3.3954
Dipole moment in unit cell = 0.0000 0.0000 1.6081 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000775 Ry/Bohr/e
siesta: 6 -92228.8218 -92228.4961 -92228.5110 0.0315 -3.4024
Dipole moment in unit cell = 0.0000 0.0000 1.7252 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000831 Ry/Bohr/e
siesta: 7 -92228.8098 -92228.6567 -92228.6726 0.0136 -3.4635
Dipole moment in unit cell = 0.0000 0.0000 1.7124 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000825 Ry/Bohr/e
siesta: 8 -92228.8150 -92228.6969 -92228.7185 0.0169 -3.4731
Dipole moment in unit cell = 0.0000 0.0000 1.7197 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000829 Ry/Bohr/e
siesta: 9 -92228.8074 -92228.7633 -92228.7856 0.0084 -3.4463
Dipole moment in unit cell = 0.0000 0.0000 1.7106 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000824 Ry/Bohr/e
siesta: 10 -92228.8074 -92228.7718 -92228.7923 0.0068 -3.4339
Dipole moment in unit cell = 0.0000 0.0000 1.7108 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000825 Ry/Bohr/e
siesta: 11 -92228.8059 -92228.7883 -92228.8078 0.0037 -3.4313
Dipole moment in unit cell = 0.0000 0.0000 1.6933 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000816 Ry/Bohr/e
siesta: 12 -92228.8061 -92228.7906 -92228.8099 0.0026 -3.4275
Dipole moment in unit cell = 0.0000 0.0000 1.7042 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000821 Ry/Bohr/e
siesta: 13 -92228.8055 -92228.7950 -92228.8140 0.0023 -3.4319
Dipole moment in unit cell = 0.0000 0.0000 1.6729 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e
siesta: 14 -92228.8061 -92228.7969 -92228.8163 0.0006 -3.4271
Dipole moment in unit cell = 0.0000 0.0000 1.6675 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000804 Ry/Bohr/e
siesta: 15 -92228.8061 -92228.8008 -92228.8196 0.0005 -3.4274
Dipole moment in unit cell = 0.0000 0.0000 1.6609 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000801 Ry/Bohr/e
siesta: 16 -92228.8062 -92228.8017 -92228.8206 0.0004 -3.4269
Dipole moment in unit cell = 0.0000 0.0000 1.6627 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000801 Ry/Bohr/e
siesta: E_KS(eV) = -92228.8042
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.375167 -7.790603 -1.378859
----------------------------------------
Max 1.603129
Res 0.427387 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.603129 constrained
Stress-tensor-Voigt (kbar): -34.08 -42.04 -28.93 -0.01 0.14 1.68
(Free)E + p*V (eV/cell) -92162.3749
Target enthalpy (eV/cell) -92228.8230
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.197 0.451 0.208 1.979 1.978 1.972 1.983 1.971 0.007
0.004 0.002 0.003 0.008 0.232 0.173 0.228
2 11.220 0.438 0.224 1.978 1.975 1.971 1.978 1.968 0.009
0.005 0.002 0.005 0.008 0.237 0.186 0.237
3 11.188 0.459 0.205 1.978 1.976 1.974 1.983 1.972 0.007
0.005 0.002 0.002 0.009 0.237 0.159 0.220
4 11.321 0.429 0.278 1.975 1.971 1.966 1.964 1.960 0.010
0.007 0.005 0.007 0.008 0.230 0.258 0.253
5 11.198 0.448 0.210 1.980 1.978 1.971 1.983 1.970 0.007
0.004 0.002 0.003 0.008 0.230 0.177 0.229
6 11.218 0.466 0.205 1.980 1.978 1.972 1.982 1.969 0.007
0.004 0.002 0.003 0.008 0.232 0.180 0.230
13 11.180 0.345 0.233 1.980 1.974 1.976 1.980 1.974 0.004
0.006 0.006 0.005 0.005 0.229 0.239 0.223
15 11.190 0.348 0.230 1.981 1.974 1.978 1.981 1.973 0.004
0.006 0.006 0.003 0.005 0.240 0.242 0.218
17 11.194 0.356 0.225 1.980 1.975 1.977 1.981 1.974 0.004
0.006 0.006 0.004 0.005 0.237 0.241 0.222
19 11.188 0.344 0.234 1.980 1.974 1.978 1.981 1.973 0.004
0.006 0.006 0.004 0.006 0.241 0.242 0.217
21 11.165 0.276 0.289 1.980 1.974 1.969 1.975 1.974 0.004
0.006 0.006 0.005 0.006 0.236 0.235 0.229
23 11.191 0.345 0.235 1.981 1.974 1.978 1.981 1.972 0.004
0.006 0.006 0.003 0.005 0.240 0.242 0.217
25 11.167 0.316 0.253 1.979 1.975 1.976 1.979 1.973 0.005
0.005 0.005 0.004 0.006 0.233 0.227 0.230
26 11.167 0.318 0.251 1.980 1.974 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.230
27 11.169 0.320 0.249 1.980 1.975 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.230
28 11.166 0.315 0.253 1.979 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.228
29 11.164 0.311 0.257 1.979 1.974 1.975 1.979 1.973 0.005
0.005 0.005 0.005 0.006 0.234 0.225 0.230
30 11.168 0.318 0.252 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.235 0.225 0.229
37 11.159 0.306 0.254 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.230 0.232 0.227
39 11.155 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.225
41 11.156 0.300 0.257 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.230 0.232 0.227
43 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
45 11.152 0.296 0.259 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.230 0.231 0.227
47 11.156 0.301 0.257 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.232 0.225
49 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
50 11.163 0.306 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 0.227
51 11.164 0.307 0.255 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.229 0.227
52 11.164 0.306 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 0.227
53 11.164 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
54 11.163 0.306 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 0.227
61 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 0.228 0.230
63 11.154 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.228 0.230
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 0.229 0.228 0.230
67 11.153 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
69 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
71 11.153 0.301 0.257 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 0.230
73 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.248 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 11.192 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
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 0.249 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 11.207 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 11.207 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 11.208 0.476 0.193 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.207 0.476 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 6.809 1.860 -0.041 1.720 1.877 1.671 -0.089 -0.140 -0.081
0.008 0.005 0.005 0.006 0.006
8 6.787 1.869 -0.042 1.711 1.847 1.672 -0.088 -0.131 -0.082
0.007 0.005 0.005 0.006 0.006
9 6.812 1.859 -0.041 1.720 1.861 1.685 -0.089 -0.135 -0.080
0.008 0.006 0.006 0.007 0.006
10 6.721 1.846 -0.028 1.741 1.731 1.658 -0.094 -0.086 -0.074
0.008 0.004 0.005 0.006 0.005
11 6.809 1.861 -0.041 1.716 1.882 1.671 -0.088 -0.141 -0.082
0.008 0.005 0.005 0.006 0.006
12 6.811 1.861 -0.041 1.712 1.883 1.678 -0.088 -0.142 -0.083
0.008 0.005 0.005 0.006 0.006
14 6.812 1.868 -0.048 1.749 1.730 1.788 -0.100 -0.102 -0.109
0.008 0.006 0.006 0.008 0.007
16 6.819 1.870 -0.049 1.739 1.726 1.809 -0.098 -0.100 -0.114
0.009 0.006 0.006 0.008 0.007
18 6.816 1.869 -0.048 1.748 1.727 1.796 -0.100 -0.101 -0.110
0.008 0.006 0.006 0.008 0.007
20 6.819 1.870 -0.049 1.735 1.725 1.813 -0.096 -0.100 -0.115
0.009 0.007 0.006 0.008 0.007
22 6.778 1.872 -0.046 1.744 1.702 1.772 -0.101 -0.096 -0.104
0.008 0.006 0.006 0.008 0.006
24 6.818 1.871 -0.050 1.734 1.725 1.812 -0.095 -0.099 -0.115
0.009 0.007 0.006 0.008 0.007
31 6.841 1.857 -0.046 1.775 1.770 1.774 -0.108 -0.110 -0.108
0.008 0.007 0.007 0.008 0.006
32 6.841 1.858 -0.047 1.769 1.782 1.767 -0.105 -0.113 -0.107
0.008 0.007 0.007 0.008 0.006
33 6.840 1.857 -0.046 1.769 1.778 1.771 -0.106 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
34 6.841 1.858 -0.047 1.770 1.782 1.766 -0.106 -0.113 -0.106
0.008 0.007 0.007 0.008 0.006
35 6.848 1.857 -0.047 1.783 1.767 1.779 -0.111 -0.107 -0.110
0.009 0.007 0.007 0.009 0.006
36 6.841 1.858 -0.047 1.769 1.781 1.768 -0.105 -0.112 -0.107
0.008 0.007 0.007 0.008 0.006
38 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
40 6.845 1.856 -0.046 1.763 1.772 1.788 -0.104 -0.109 -0.112
0.009 0.007 0.006 0.009 0.006
42 6.844 1.856 -0.046 1.767 1.774 1.782 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.008 0.006
44 6.844 1.856 -0.046 1.762 1.772 1.788 -0.104 -0.109 -0.112
0.009 0.007 0.006 0.009 0.006
46 6.844 1.856 -0.046 1.766 1.775 1.781 -0.106 -0.109 -0.110
0.009 0.007 0.007 0.009 0.006
48 6.845 1.856 -0.046 1.763 1.772 1.788 -0.104 -0.109 -0.112
0.009 0.007 0.006 0.009 0.006
55 6.844 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
56 6.844 1.855 -0.045 1.772 1.770 1.781 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.845 1.855 -0.045 1.773 1.768 1.783 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.844 1.855 -0.045 1.772 1.770 1.781 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
59 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
60 6.844 1.855 -0.045 1.771 1.770 1.781 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
62 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
64 6.843 1.858 -0.047 1.768 1.782 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.843 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 1.773 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.858 -0.047 1.769 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 1.768 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 1.763 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 1.812 -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 1.814 -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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.723 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.037 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 1.712 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 2.810 1.689 0.006 0.211 0.333 0.303 0.007 0.024 0.040
0.037 0.037 0.046 0.049 0.028
mulliken: Qtot = 867.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0453
* Maximum dynamic memory allocated = 867 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.99883908 0.66398418 0.37321303 1 1 Zn
0.50170517 0.66404233 0.37348170 1 2 Zn
0.99674696 0.32986901 0.37325720 1 3 Zn
0.50478455 0.32524964 0.37555509 1 4 Zn
0.99938913 0.99571992 0.37321252 1 5 Zn
0.50087854 0.99674257 0.37328236 1 6 Zn
0.68088573 0.66341594 0.37664764 2 7 O
0.18065839 0.66100501 0.37791060 2 8 O
0.68556182 0.33032025 0.37589378 2 9 O
0.18790777 0.33643928 0.38240063 2 10 O
0.68064395 0.99710062 0.37668995 2 11 O
0.17930283 0.99784873 0.37704976 2 12 O
0.23826988 0.15886148 0.34586750 1 13 Zn
0.43013428 0.16276746 0.34581780 2 14 O
0.73412681 0.82990306 0.34661842 1 15 Zn
0.93136997 0.83009181 0.34693095 2 16 O
0.23538012 0.83082195 0.34663067 1 17 Zn
0.43017698 0.83027306 0.34694606 2 18 O
0.73414157 0.49691401 0.34651444 1 19 Zn
0.93289594 0.49672635 0.34709147 2 20 O
0.23517813 0.50372919 0.34308036 1 21 Zn
0.42898234 0.49880567 0.34617518 2 22 O
0.73418764 0.16244364 0.34652635 1 23 Zn
0.93292402 0.16443796 0.34706274 2 24 O
0.49400816 0.16293323 0.28079028 1 25 Zn
0.99338382 0.82982955 0.28065137 1 26 Zn
0.49390155 0.82981308 0.28081749 1 27 Zn
0.99281808 0.49656246 0.28033340 1 28 Zn
0.49434912 0.49639289 0.28025475 1 29 Zn
0.99304478 0.16281713 0.28041573 1 30 Zn
0.18256695 0.16490591 0.28166662 2 31 O
0.68301221 0.83027109 0.28099067 2 32 O
0.18265200 0.82997196 0.28129243 2 33 O
0.68304799 0.49704010 0.28104747 2 34 O
0.18221723 0.49615488 0.28127487 2 35 O
0.68317111 0.16369073 0.28099924 2 36 O
0.24209963 0.99623806 0.25004443 1 37 Zn
0.43204877 0.99689295 0.25080749 2 38 O
0.74130557 0.66312871 0.25015957 1 39 Zn
0.93261293 0.66362119 0.25097114 2 40 O
0.24212793 0.66344115 0.24988421 1 41 Zn
0.43199502 0.66371043 0.25088796 2 42 O
0.74128629 0.32966905 0.25020005 1 43 Zn
0.93270641 0.33042909 0.25098364 2 44 O
0.24241281 0.32951425 0.24966945 1 45 Zn
0.43205553 0.33040128 0.25090242 2 46 O
0.74126969 0.99631480 0.25020413 1 47 Zn
0.93257034 0.99701534 0.25094846 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.31534582 0.41042254 0.42752762 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 -1.8072 D
Electric field for dipole correction = 0.000000 0.000000 0.000871 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.2804 -92229.3081 -92229.3269 0.2075 -3.6146
Dipole moment in unit cell = 0.0000 0.0000 34.3040 D
Electric field for dipole correction = -0.000000 -0.000000 -0.016533 Ry/Bohr/e
siesta: 2 -92406.9941 -92223.3773 -92223.3859 3.8363 -1.4232
Dipole moment in unit cell = -0.0000 -0.0000 -1.2624 D
Electric field for dipole correction = 0.000000 0.000000 0.000608 Ry/Bohr/e
siesta: 3 -92230.1184 -92229.3005 -92229.3495 0.1898 -3.5610
Dipole moment in unit cell = 0.0000 0.0000 1.9258 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000928 Ry/Bohr/e
siesta: 4 -92229.5905 -92229.1897 -92229.1984 0.0633 -3.4641
Dipole moment in unit cell = 0.0000 0.0000 1.4153 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000682 Ry/Bohr/e
siesta: 5 -92229.6089 -92229.2197 -92229.2310 0.0848 -3.4348
Dipole moment in unit cell = 0.0000 0.0000 1.8130 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000874 Ry/Bohr/e
siesta: 6 -92229.6011 -92229.1898 -92229.1989 0.0722 -3.4583
Dipole moment in unit cell = 0.0000 0.0000 1.1344 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000547 Ry/Bohr/e
siesta: 7 -92229.5294 -92229.3628 -92229.3731 0.0298 -3.3687
Dipole moment in unit cell = 0.0000 0.0000 1.3878 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000669 Ry/Bohr/e
siesta: 8 -92229.5247 -92229.3492 -92229.3644 0.0405 -3.3922
Dipole moment in unit cell = 0.0000 0.0000 1.2341 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000595 Ry/Bohr/e
siesta: 9 -92229.5196 -92229.3616 -92229.3804 0.0256 -3.3708
Dipole moment in unit cell = 0.0000 0.0000 1.3930 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000671 Ry/Bohr/e
siesta: 10 -92229.5211 -92229.3414 -92229.3562 0.0184 -3.3806
Dipole moment in unit cell = 0.0000 0.0000 1.4050 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000677 Ry/Bohr/e
siesta: 11 -92229.5198 -92229.3428 -92229.3528 0.0177 -3.3814
Dipole moment in unit cell = 0.0000 0.0000 1.4342 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000691 Ry/Bohr/e
siesta: 12 -92229.5077 -92229.4272 -92229.4373 0.0087 -3.4037
Dipole moment in unit cell = 0.0000 0.0000 1.4873 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000717 Ry/Bohr/e
siesta: 13 -92229.5071 -92229.4253 -92229.4387 0.0084 -3.4080
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: 14 -92229.5063 -92229.4643 -92229.4780 0.0036 -3.3974
Dipole moment in unit cell = 0.0000 0.0000 1.4668 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000707 Ry/Bohr/e
siesta: 15 -92229.5057 -92229.4670 -92229.4796 0.0020 -3.3997
Dipole moment in unit cell = 0.0000 0.0000 1.4723 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000710 Ry/Bohr/e
siesta: 16 -92229.5057 -92229.4896 -92229.5025 0.0012 -3.3983
Dipole moment in unit cell = 0.0000 0.0000 1.4892 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000718 Ry/Bohr/e
siesta: 17 -92229.5054 -92229.4919 -92229.5047 0.0008 -3.3994
Dipole moment in unit cell = 0.0000 0.0000 1.5023 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000724 Ry/Bohr/e
siesta: 18 -92229.5052 -92229.5032 -92229.5161 0.0006 -3.3996
Dipole moment in unit cell = 0.0000 0.0000 1.5104 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000728 Ry/Bohr/e
siesta: 19 -92229.5051 -92229.5040 -92229.5170 0.0005 -3.4004
Dipole moment in unit cell = 0.0000 0.0000 1.5117 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000729 Ry/Bohr/e
siesta: 20 -92229.5051 -92229.5095 -92229.5225 0.0004 -3.4007
Dipole moment in unit cell = 0.0000 0.0000 1.5163 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000731 Ry/Bohr/e
siesta: E_KS(eV) = -92229.5106
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.486388 -7.302545 -1.343313
----------------------------------------
Max 1.379908
Res 0.385112 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.235010 constrained
Stress-tensor-Voigt (kbar): -32.40 -43.59 -27.90 -0.15 -0.02 1.27
(Free)E + p*V (eV/cell) -92163.8114
Target enthalpy (eV/cell) -92229.5237
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.194 0.446 0.213 1.978 1.978 1.970 1.983 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.173 0.225
2 11.217 0.439 0.225 1.977 1.977 1.970 1.979 1.969 0.008
0.004 0.002 0.004 0.008 0.237 0.182 0.235
3 11.193 0.468 0.203 1.977 1.977 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.240 0.158 0.214
4 11.324 0.451 0.262 1.975 1.972 1.969 1.966 1.963 0.009
0.006 0.005 0.007 0.009 0.230 0.247 0.253
5 11.193 0.440 0.215 1.979 1.979 1.970 1.983 1.970 0.007
0.004 0.001 0.003 0.008 0.231 0.177 0.228
6 11.213 0.459 0.210 1.979 1.979 1.971 1.982 1.969 0.007
0.004 0.002 0.003 0.008 0.233 0.179 0.229
13 11.188 0.357 0.229 1.981 1.974 1.976 1.981 1.974 0.004
0.006 0.007 0.005 0.005 0.226 0.238 0.224
15 11.190 0.343 0.235 1.981 1.973 1.978 1.982 1.973 0.003
0.006 0.006 0.003 0.005 0.241 0.242 0.219
17 11.197 0.358 0.227 1.981 1.974 1.977 1.982 1.974 0.004
0.006 0.007 0.004 0.005 0.237 0.240 0.222
19 11.185 0.336 0.240 1.981 1.973 1.977 1.981 1.971 0.004
0.006 0.007 0.003 0.005 0.241 0.241 0.217
21 11.172 0.286 0.289 1.981 1.974 1.968 1.976 1.975 0.004
0.006 0.006 0.005 0.006 0.232 0.232 0.231
23 11.188 0.337 0.241 1.981 1.973 1.977 1.982 1.971 0.003
0.006 0.006 0.003 0.005 0.241 0.242 0.217
25 11.173 0.326 0.249 1.979 1.975 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.234 0.226 0.230
26 11.176 0.328 0.248 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.235 0.226 0.230
27 11.178 0.332 0.245 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.231
28 11.173 0.323 0.252 1.979 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.227
29 11.175 0.327 0.251 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.235 0.224 0.231
30 11.177 0.329 0.248 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.236 0.225 0.229
37 11.163 0.314 0.250 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.229 0.232 0.227
39 11.157 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
41 11.159 0.304 0.256 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.229 0.233 0.227
43 11.157 0.306 0.255 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.232 0.231 0.225
45 11.154 0.299 0.258 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.228 0.231 0.227
47 11.158 0.305 0.255 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.232 0.231 0.225
49 11.166 0.310 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
50 11.166 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 0.228 0.226
51 11.167 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
52 11.167 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 0.228 0.226
53 11.167 0.311 0.254 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.227
54 11.166 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 0.228 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 11.155 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 0.229
65 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
67 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
69 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
71 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
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 11.192 0.338 0.235 1.980 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 0.338 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 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.208 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.208 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.005 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 6.808 1.865 -0.043 1.714 1.876 1.671 -0.087 -0.140 -0.082
0.008 0.006 0.006 0.006 0.006
8 6.786 1.875 -0.044 1.708 1.837 1.678 -0.087 -0.129 -0.083
0.008 0.005 0.006 0.006 0.006
9 6.803 1.865 -0.043 1.709 1.861 1.683 -0.084 -0.135 -0.085
0.008 0.006 0.006 0.006 0.006
10 6.729 1.836 -0.026 1.747 1.733 1.675 -0.097 -0.088 -0.078
0.008 0.004 0.005 0.006 0.005
11 6.807 1.865 -0.042 1.712 1.880 1.671 -0.086 -0.141 -0.082
0.008 0.006 0.006 0.006 0.006
12 6.809 1.865 -0.042 1.702 1.885 1.682 -0.086 -0.143 -0.083
0.008 0.005 0.006 0.006 0.006
14 6.811 1.869 -0.048 1.745 1.734 1.785 -0.099 -0.103 -0.109
0.008 0.006 0.006 0.008 0.007
16 6.819 1.870 -0.049 1.731 1.734 1.807 -0.095 -0.101 -0.114
0.009 0.006 0.006 0.008 0.007
18 6.815 1.869 -0.049 1.739 1.735 1.795 -0.097 -0.102 -0.111
0.008 0.006 0.006 0.008 0.007
20 6.815 1.871 -0.049 1.725 1.731 1.809 -0.092 -0.100 -0.115
0.009 0.006 0.006 0.008 0.007
22 6.775 1.874 -0.047 1.736 1.710 1.768 -0.098 -0.097 -0.104
0.008 0.006 0.006 0.008 0.006
24 6.813 1.871 -0.049 1.723 1.731 1.806 -0.091 -0.100 -0.114
0.009 0.006 0.006 0.008 0.007
31 6.834 1.858 -0.046 1.776 1.759 1.773 -0.108 -0.108 -0.107
0.008 0.007 0.007 0.008 0.006
32 6.838 1.859 -0.047 1.769 1.779 1.765 -0.105 -0.113 -0.106
0.008 0.007 0.007 0.008 0.006
33 6.834 1.858 -0.046 1.768 1.773 1.769 -0.106 -0.111 -0.106
0.008 0.007 0.006 0.008 0.006
34 6.839 1.859 -0.047 1.771 1.779 1.764 -0.105 -0.112 -0.106
0.008 0.007 0.007 0.008 0.006
35 6.847 1.858 -0.048 1.788 1.758 1.782 -0.112 -0.105 -0.110
0.009 0.007 0.007 0.009 0.006
36 6.838 1.859 -0.047 1.769 1.778 1.766 -0.105 -0.112 -0.106
0.008 0.007 0.007 0.008 0.006
38 6.843 1.857 -0.046 1.766 1.773 1.780 -0.106 -0.109 -0.109
0.008 0.007 0.006 0.009 0.006
40 6.844 1.857 -0.046 1.761 1.772 1.787 -0.104 -0.109 -0.111
0.009 0.007 0.006 0.009 0.006
42 6.843 1.857 -0.046 1.766 1.774 1.780 -0.105 -0.110 -0.109
0.009 0.007 0.006 0.009 0.006
44 6.844 1.857 -0.046 1.760 1.772 1.788 -0.103 -0.109 -0.111
0.009 0.007 0.006 0.009 0.006
46 6.844 1.856 -0.046 1.765 1.776 1.780 -0.105 -0.110 -0.109
0.009 0.007 0.006 0.009 0.006
48 6.844 1.857 -0.046 1.761 1.772 1.787 -0.104 -0.109 -0.111
0.009 0.007 0.006 0.009 0.006
55 6.843 1.856 -0.045 1.772 1.766 1.783 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
56 6.843 1.856 -0.045 1.772 1.769 1.780 -0.108 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
57 6.844 1.856 -0.046 1.773 1.767 1.783 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.843 1.856 -0.045 1.772 1.768 1.780 -0.107 -0.108 -0.110
0.009 0.007 0.007 0.008 0.006
59 6.845 1.856 -0.046 1.774 1.767 1.783 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
60 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
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 6.843 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 1.768 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 1.767 1.781 1.773 -0.105 -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 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.869 -0.051 1.764 1.721 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 1.721 1.812 -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 1.869 -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 1.721 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 6.777 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 -0.037 1.712 1.875 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 1.643 -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 2.757 1.634 0.007 0.195 0.338 0.284 0.012 0.023 0.047
0.041 0.040 0.053 0.050 0.034
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 868 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
1.00019322 0.66350152 0.37239656 1 1 Zn
0.50271148 0.66329624 0.37259258 1 2 Zn
1.00037711 0.32952677 0.37266901 1 3 Zn
0.50430565 0.32475245 0.37582779 1 4 Zn
0.99996675 0.99489774 0.37230876 1 5 Zn
0.50181542 0.99579235 0.37232791 1 6 Zn
0.68372941 0.66271062 0.37757430 2 7 O
0.18198728 0.66055078 0.37936142 2 8 O
0.69129228 0.32963480 0.37660608 2 9 O
0.19206904 0.33864920 0.38573396 2 10 O
0.68272385 0.99682150 0.37767163 2 11 O
0.18051117 0.99717172 0.37822474 2 12 O
0.23703795 0.15891139 0.34683785 1 13 Zn
0.42958642 0.16219492 0.34659599 2 14 O
0.73207160 0.82908395 0.34736319 1 15 Zn
0.93011651 0.82980579 0.34784494 2 16 O
0.23300211 0.82989528 0.34776926 1 17 Zn
0.42921113 0.83022666 0.34797503 2 18 O
0.73239332 0.49727913 0.34709879 1 19 Zn
0.93204838 0.49660141 0.34800273 2 20 O
0.23287220 0.50578798 0.34277127 1 21 Zn
0.42827919 0.49793411 0.34734435 2 22 O
0.73272424 0.16093872 0.34711445 1 23 Zn
0.93214603 0.16340909 0.34798204 2 24 O
0.49490392 0.16236976 0.28073360 1 25 Zn
0.99409140 0.82915637 0.28067633 1 26 Zn
0.49462976 0.82903725 0.28092225 1 27 Zn
0.99336567 0.49589074 0.28024355 1 28 Zn
0.49526347 0.49572326 0.28011947 1 29 Zn
0.99368812 0.16219317 0.28034956 1 30 Zn
0.18344747 0.16466310 0.28212648 2 31 O
0.68416128 0.82978816 0.28133482 2 32 O
0.18352592 0.82938246 0.28167919 2 33 O
0.68444919 0.49645748 0.28139756 2 34 O
0.18247987 0.49536283 0.28114845 2 35 O
0.68435068 0.16313103 0.28137723 2 36 O
0.24271519 0.99567929 0.25003282 1 37 Zn
0.43227869 0.99634604 0.25110529 2 38 O
0.74174183 0.66238450 0.25015840 1 39 Zn
0.93285653 0.66322485 0.25129030 2 40 O
0.24286244 0.66265392 0.24978192 1 41 Zn
0.43215464 0.66340949 0.25115938 2 42 O
0.74173906 0.32909410 0.25021009 1 43 Zn
0.93295781 0.32986941 0.25130397 2 44 O
0.24331924 0.32883092 0.24946569 1 45 Zn
0.43233839 0.32960557 0.25119228 2 46 O
0.74169168 0.99553200 0.25021535 1 47 Zn
0.93277344 0.99638955 0.25126517 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.30622933 0.40877524 0.42585573 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 7
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = -0.0000 -0.0000 -1.5940 D
Electric field for dipole correction = 0.000000 0.000000 0.000768 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.3164 -92229.7163 -92229.7293 0.2300 -3.6135
Dipole moment in unit cell = 0.0000 0.0000 26.5997 D
Electric field for dipole correction = -0.000000 -0.000000 -0.012820 Ry/Bohr/e
siesta: 2 -92323.4809 -92225.9546 -92225.9633 2.9167 -1.8426
Dipole moment in unit cell = -0.0000 -0.0000 -1.1060 D
Electric field for dipole correction = 0.000000 0.000000 0.000533 Ry/Bohr/e
siesta: 3 -92230.1965 -92229.7106 -92229.7893 0.2106 -3.5698
Dipole moment in unit cell = 0.0000 0.0000 1.5590 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000751 Ry/Bohr/e
siesta: 4 -92229.8324 -92229.6279 -92229.6365 0.0963 -3.4517
Dipole moment in unit cell = 0.0000 0.0000 1.2062 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e
siesta: 5 -92229.8419 -92229.6468 -92229.6551 0.1094 -3.4472
Dipole moment in unit cell = 0.0000 0.0000 0.9572 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e
siesta: 6 -92229.8335 -92229.6692 -92229.6775 0.1074 -3.4345
Dipole moment in unit cell = 0.0000 0.0000 1.3817 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000666 Ry/Bohr/e
siesta: 7 -92229.7732 -92229.6892 -92229.6976 0.0398 -3.3581
Dipole moment in unit cell = 0.0000 0.0000 1.0102 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e
siesta: 8 -92229.7799 -92229.7123 -92229.7225 0.0289 -3.3504
Dipole moment in unit cell = 0.0000 0.0000 1.4342 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000691 Ry/Bohr/e
siesta: 9 -92229.7597 -92229.6916 -92229.7006 0.0204 -3.3781
Dipole moment in unit cell = 0.0000 0.0000 1.4130 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000681 Ry/Bohr/e
siesta: 10 -92229.7636 -92229.6936 -92229.7029 0.0133 -3.3965
Dipole moment in unit cell = 0.0000 0.0000 1.3801 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000665 Ry/Bohr/e
siesta: 11 -92229.7589 -92229.7055 -92229.7142 0.0100 -3.3936
Dipole moment in unit cell = 0.0000 0.0000 1.3060 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000629 Ry/Bohr/e
siesta: 12 -92229.7580 -92229.7217 -92229.7305 0.0063 -3.3939
Dipole moment in unit cell = 0.0000 0.0000 1.3556 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000653 Ry/Bohr/e
siesta: 13 -92229.7566 -92229.7406 -92229.7494 0.0020 -3.3929
Dipole moment in unit cell = 0.0000 0.0000 1.3763 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000663 Ry/Bohr/e
siesta: 14 -92229.7565 -92229.7421 -92229.7509 0.0013 -3.3940
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: 15 -92229.7562 -92229.7467 -92229.7556 0.0011 -3.3942
Dipole moment in unit cell = 0.0000 0.0000 1.3891 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000670 Ry/Bohr/e
siesta: 16 -92229.7563 -92229.7501 -92229.7589 0.0007 -3.3933
Dipole moment in unit cell = 0.0000 0.0000 1.3867 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000668 Ry/Bohr/e
siesta: 17 -92229.7563 -92229.7541 -92229.7630 0.0003 -3.3934
Dipole moment in unit cell = 0.0000 0.0000 1.3891 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000670 Ry/Bohr/e
siesta: E_KS(eV) = -92229.7545
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 7.472008 -6.539761 0.519978
----------------------------------------
Max 1.375479
Res 0.388607 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.822916 constrained
Stress-tensor-Voigt (kbar): -31.36 -45.19 -27.34 -0.62 -0.38 0.59
(Free)E + p*V (eV/cell) -92164.0594
Target enthalpy (eV/cell) -92229.7633
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.193 0.443 0.217 1.977 1.979 1.970 1.982 1.971 0.007
0.004 0.001 0.002 0.008 0.235 0.173 0.223
2 11.216 0.441 0.225 1.977 1.978 1.969 1.979 1.969 0.008
0.004 0.002 0.004 0.009 0.237 0.180 0.234
3 11.202 0.480 0.202 1.975 1.978 1.974 1.980 1.974 0.007
0.005 0.002 0.003 0.009 0.244 0.158 0.209
4 11.326 0.469 0.247 1.976 1.974 1.971 1.968 1.965 0.009
0.006 0.005 0.006 0.009 0.231 0.237 0.254
5 11.190 0.435 0.219 1.978 1.979 1.969 1.983 1.970 0.007
0.004 0.001 0.002 0.008 0.232 0.177 0.226
6 11.209 0.451 0.215 1.978 1.979 1.970 1.982 1.970 0.007
0.003 0.001 0.003 0.008 0.234 0.179 0.229
13 11.198 0.370 0.228 1.981 1.974 1.975 1.981 1.974 0.004
0.007 0.007 0.005 0.006 0.222 0.238 0.226
15 11.191 0.339 0.240 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.006 0.003 0.005 0.241 0.241 0.220
17 11.201 0.360 0.228 1.981 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.223
19 11.183 0.330 0.246 1.981 1.971 1.977 1.982 1.970 0.003
0.006 0.007 0.003 0.005 0.242 0.241 0.217
21 11.185 0.302 0.288 1.982 1.974 1.967 1.976 1.976 0.003
0.007 0.006 0.005 0.005 0.228 0.231 0.234
23 11.186 0.330 0.248 1.982 1.972 1.977 1.982 1.970 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.218
25 11.178 0.333 0.246 1.979 1.975 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.234 0.225 0.230
26 11.185 0.337 0.246 1.979 1.974 1.977 1.981 1.973 0.005
0.005 0.005 0.004 0.007 0.236 0.226 0.230
27 11.188 0.343 0.242 1.979 1.974 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.235 0.227 0.231
28 11.180 0.329 0.251 1.979 1.974 1.977 1.981 1.974 0.005
0.005 0.005 0.004 0.006 0.238 0.227 0.225
29 11.186 0.342 0.245 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.235 0.223 0.231
30 11.186 0.340 0.245 1.979 1.974 1.977 1.981 1.973 0.005
0.005 0.005 0.004 0.007 0.237 0.226 0.228
37 11.167 0.323 0.246 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.228 0.232 0.227
39 11.160 0.309 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.231 0.225
41 11.162 0.308 0.255 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.227 0.234 0.228
43 11.159 0.309 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 0.224
45 11.156 0.303 0.258 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.005 0.005 0.227 0.232 0.227
47 11.160 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
49 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 0.237 0.227 0.227
50 11.170 0.316 0.252 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
51 11.170 0.315 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.227 0.227
52 11.170 0.316 0.252 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
53 11.170 0.315 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.238 0.227 0.228
54 11.170 0.316 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 0.226
61 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
63 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
65 11.155 0.305 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
67 11.156 0.306 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 0.229
69 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
71 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 0.227 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 0.243 0.219
74 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
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 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.806 1.870 -0.044 1.708 1.873 1.672 -0.084 -0.140 -0.083
0.008 0.006 0.006 0.006 0.006
8 6.782 1.881 -0.047 1.703 1.825 1.684 -0.086 -0.125 -0.083
0.008 0.005 0.006 0.006 0.006
9 6.793 1.870 -0.043 1.697 1.863 1.676 -0.079 -0.134 -0.088
0.008 0.006 0.006 0.006 0.006
10 6.765 1.834 -0.031 1.757 1.758 1.708 -0.101 -0.099 -0.089
0.008 0.004 0.005 0.006 0.005
11 6.804 1.870 -0.044 1.707 1.876 1.670 -0.084 -0.141 -0.082
0.008 0.006 0.006 0.007 0.006
12 6.806 1.869 -0.044 1.690 1.885 1.686 -0.084 -0.143 -0.084
0.008 0.006 0.006 0.006 0.006
14 6.809 1.869 -0.048 1.742 1.741 1.780 -0.097 -0.104 -0.108
0.008 0.006 0.006 0.008 0.007
16 6.818 1.870 -0.049 1.723 1.742 1.803 -0.091 -0.102 -0.114
0.009 0.006 0.006 0.008 0.007
18 6.814 1.869 -0.049 1.729 1.744 1.792 -0.094 -0.103 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.808 1.872 -0.049 1.714 1.737 1.800 -0.088 -0.100 -0.114
0.009 0.006 0.005 0.008 0.007
22 6.772 1.875 -0.048 1.727 1.718 1.762 -0.095 -0.098 -0.104
0.008 0.006 0.006 0.007 0.007
24 6.806 1.872 -0.048 1.712 1.738 1.798 -0.087 -0.100 -0.113
0.009 0.006 0.005 0.008 0.007
31 6.827 1.860 -0.046 1.777 1.748 1.772 -0.108 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.835 1.860 -0.047 1.769 1.776 1.763 -0.105 -0.112 -0.105
0.008 0.007 0.007 0.008 0.006
33 6.828 1.859 -0.046 1.766 1.767 1.766 -0.105 -0.110 -0.105
0.008 0.007 0.006 0.008 0.006
34 6.836 1.860 -0.048 1.772 1.777 1.761 -0.105 -0.112 -0.105
0.008 0.007 0.007 0.008 0.006
35 6.846 1.860 -0.049 1.792 1.747 1.784 -0.113 -0.103 -0.110
0.009 0.007 0.007 0.009 0.006
36 6.836 1.860 -0.047 1.770 1.776 1.763 -0.105 -0.112 -0.106
0.008 0.007 0.007 0.008 0.006
38 6.842 1.857 -0.046 1.765 1.773 1.779 -0.105 -0.109 -0.109
0.008 0.007 0.006 0.009 0.006
40 6.843 1.857 -0.046 1.760 1.772 1.787 -0.103 -0.109 -0.111
0.009 0.007 0.006 0.009 0.006
42 6.842 1.858 -0.047 1.764 1.775 1.779 -0.105 -0.110 -0.109
0.009 0.007 0.006 0.009 0.006
44 6.843 1.857 -0.047 1.758 1.772 1.788 -0.103 -0.109 -0.111
0.009 0.007 0.006 0.009 0.006
46 6.844 1.857 -0.047 1.763 1.778 1.779 -0.105 -0.110 -0.109
0.009 0.007 0.006 0.009 0.006
48 6.843 1.857 -0.046 1.759 1.772 1.787 -0.103 -0.109 -0.111
0.009 0.007 0.006 0.009 0.006
55 6.842 1.856 -0.046 1.772 1.764 1.782 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
56 6.842 1.856 -0.046 1.773 1.767 1.779 -0.108 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.843 1.856 -0.046 1.774 1.765 1.782 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.842 1.856 -0.046 1.772 1.767 1.779 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.845 1.856 -0.046 1.775 1.765 1.783 -0.109 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.842 1.856 -0.046 1.772 1.768 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.842 1.859 -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 6.842 1.859 -0.047 1.766 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.047 1.766 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.858 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.047 1.766 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 1.763 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 -0.037 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 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -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 2.670 1.546 0.011 0.184 0.337 0.267 0.018 0.020 0.051
0.044 0.042 0.060 0.049 0.041
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 868 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
1.00013520 0.66352220 0.37243155 1 1 Zn
0.50266836 0.66332822 0.37263068 1 2 Zn
1.00022155 0.32954144 0.37269421 1 3 Zn
0.50432617 0.32477375 0.37581610 1 4 Zn
0.99994200 0.99493297 0.37234749 1 5 Zn
0.50177527 0.99583307 0.37236881 1 6 Zn
0.68360756 0.66274084 0.37753459 2 7 O
0.18193033 0.66057024 0.37929925 2 8 O
0.69104673 0.32966417 0.37657556 2 9 O
0.19189072 0.33855450 0.38559112 2 10 O
0.68263472 0.99683346 0.37762956 2 11 O
0.18045939 0.99720073 0.37817439 2 12 O
0.23709074 0.15890925 0.34679627 1 13 Zn
0.42960990 0.16221945 0.34656265 2 14 O
0.73215967 0.82911905 0.34733127 1 15 Zn
0.93017022 0.82981805 0.34780578 2 16 O
0.23310401 0.82993499 0.34772047 1 17 Zn
0.42925251 0.83022865 0.34793094 2 18 O
0.73246824 0.49726349 0.34707375 1 19 Zn
0.93208469 0.49660677 0.34796368 2 20 O
0.23297101 0.50569975 0.34278451 1 21 Zn
0.42830932 0.49797145 0.34729425 2 22 O
0.73278695 0.16100320 0.34708925 1 23 Zn
0.93217937 0.16345318 0.34794264 2 24 O
0.49486553 0.16239390 0.28073603 1 25 Zn
0.99406108 0.82918521 0.28067526 1 26 Zn
0.49459856 0.82907049 0.28091776 1 27 Zn
0.99334220 0.49591953 0.28024740 1 28 Zn
0.49522429 0.49575196 0.28012527 1 29 Zn
0.99366055 0.16221991 0.28035240 1 30 Zn
0.18340974 0.16467351 0.28210678 2 31 O
0.68411204 0.82980885 0.28132007 2 32 O
0.18348847 0.82940772 0.28166261 2 33 O
0.68438915 0.49648245 0.28138256 2 34 O
0.18246861 0.49539677 0.28115386 2 35 O
0.68430014 0.16315502 0.28136103 2 36 O
0.24268881 0.99570323 0.25003332 1 37 Zn
0.43226883 0.99636948 0.25109253 2 38 O
0.74172313 0.66241639 0.25015845 1 39 Zn
0.93284609 0.66324183 0.25127662 2 40 O
0.24283096 0.66268766 0.24978631 1 41 Zn
0.43214780 0.66342238 0.25114775 2 42 O
0.74171966 0.32911874 0.25020966 1 43 Zn
0.93294703 0.32989339 0.25129025 2 44 O
0.24328040 0.32886020 0.24947442 1 45 Zn
0.43232627 0.32963967 0.25117986 2 46 O
0.74167360 0.99556555 0.25021487 1 47 Zn
0.93276474 0.99641637 0.25125160 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.30661998 0.40884583 0.42592737 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 1.5427 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000744 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92229.7571 -92229.7480 -92229.7568 0.0235 -3.3949
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: 2 -92229.9299 -92229.7418 -92229.7512 0.0613 -3.4641
Dipole moment in unit cell = 0.0000 0.0000 1.3436 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000648 Ry/Bohr/e
siesta: 3 -92229.7571 -92229.7494 -92229.7580 0.0222 -3.3890
Dipole moment in unit cell = 0.0000 0.0000 1.3640 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000657 Ry/Bohr/e
siesta: 4 -92229.7569 -92229.7493 -92229.7582 0.0221 -3.3896
Dipole moment in unit cell = 0.0000 0.0000 1.3382 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000645 Ry/Bohr/e
siesta: 5 -92229.7581 -92229.7543 -92229.7632 0.0074 -3.4004
Dipole moment in unit cell = 0.0000 0.0000 1.3981 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000674 Ry/Bohr/e
siesta: 6 -92229.7575 -92229.7545 -92229.7632 0.0054 -3.4020
Dipole moment in unit cell = 0.0000 0.0000 1.4368 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000692 Ry/Bohr/e
siesta: 7 -92229.7564 -92229.7554 -92229.7642 0.0012 -3.3957
Dipole moment in unit cell = 0.0000 0.0000 1.3892 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000670 Ry/Bohr/e
siesta: 8 -92229.7566 -92229.7557 -92229.7647 0.0010 -3.3932
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: 9 -92229.7566 -92229.7560 -92229.7649 0.0003 -3.3930
Dipole moment in unit cell = 0.0000 0.0000 1.3986 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000674 Ry/Bohr/e
siesta: E_KS(eV) = -92229.7560
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 7.463304 -6.589230 0.447704
----------------------------------------
Max 1.375620
Res 0.387567 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.789297 constrained
Stress-tensor-Voigt (kbar): -31.38 -45.12 -27.36 -0.58 -0.36 0.64
(Free)E + p*V (eV/cell) -92164.0724
Target enthalpy (eV/cell) -92229.7649
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.193 0.443 0.217 1.977 1.979 1.970 1.982 1.971 0.007
0.004 0.001 0.002 0.008 0.235 0.173 0.223
2 11.216 0.441 0.225 1.977 1.978 1.969 1.979 1.969 0.008
0.004 0.002 0.004 0.009 0.237 0.180 0.234
3 11.202 0.480 0.202 1.975 1.978 1.974 1.980 1.974 0.008
0.005 0.002 0.003 0.009 0.243 0.158 0.210
4 11.326 0.468 0.247 1.976 1.973 1.971 1.968 1.965 0.009
0.006 0.005 0.006 0.009 0.231 0.237 0.254
5 11.191 0.435 0.219 1.978 1.979 1.969 1.983 1.970 0.007
0.004 0.001 0.002 0.008 0.232 0.177 0.226
6 11.210 0.451 0.214 1.978 1.979 1.970 1.982 1.970 0.007
0.004 0.001 0.003 0.008 0.233 0.179 0.229
13 11.198 0.369 0.228 1.981 1.974 1.975 1.981 1.974 0.004
0.007 0.007 0.005 0.006 0.222 0.238 0.226
15 11.191 0.339 0.240 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.006 0.003 0.005 0.241 0.241 0.220
17 11.201 0.360 0.228 1.981 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.223
19 11.183 0.330 0.246 1.981 1.971 1.977 1.982 1.970 0.003
0.006 0.007 0.003 0.005 0.242 0.241 0.217
21 11.184 0.301 0.288 1.982 1.974 1.967 1.976 1.976 0.003
0.007 0.006 0.005 0.005 0.228 0.231 0.234
23 11.186 0.330 0.247 1.982 1.972 1.977 1.982 1.970 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.218
25 11.178 0.333 0.247 1.979 1.975 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.234 0.225 0.230
26 11.184 0.337 0.246 1.979 1.974 1.977 1.981 1.973 0.005
0.005 0.005 0.004 0.007 0.236 0.226 0.230
27 11.187 0.342 0.242 1.979 1.974 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.235 0.227 0.231
28 11.179 0.329 0.251 1.979 1.974 1.977 1.981 1.974 0.005
0.005 0.005 0.004 0.006 0.238 0.227 0.225
29 11.186 0.341 0.245 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.235 0.223 0.231
30 11.185 0.340 0.245 1.979 1.974 1.977 1.981 1.973 0.005
0.005 0.005 0.004 0.007 0.237 0.226 0.228
37 11.167 0.323 0.246 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.006 0.005 0.006 0.228 0.232 0.227
39 11.160 0.309 0.254 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.231 0.225
41 11.162 0.308 0.255 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.228 0.234 0.228
43 11.159 0.309 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 0.224
45 11.156 0.303 0.258 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.005 0.005 0.227 0.232 0.227
47 11.160 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
49 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 0.237 0.228 0.227
50 11.170 0.315 0.252 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
51 11.170 0.315 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.227 0.227
52 11.170 0.315 0.252 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
53 11.170 0.315 0.253 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.238 0.227 0.228
54 11.170 0.316 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 0.226
61 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.228 0.230
63 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
65 11.155 0.305 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
67 11.156 0.306 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 0.229
69 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
71 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 0.227 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 0.243 0.218
74 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
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 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.192 1.981 1.977 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 6.806 1.870 -0.044 1.708 1.874 1.672 -0.084 -0.140 -0.083
0.008 0.006 0.006 0.006 0.006
8 6.783 1.880 -0.047 1.704 1.825 1.684 -0.086 -0.126 -0.083
0.008 0.005 0.006 0.006 0.006
9 6.793 1.870 -0.043 1.698 1.863 1.676 -0.080 -0.134 -0.088
0.008 0.006 0.006 0.006 0.006
10 6.763 1.834 -0.031 1.757 1.756 1.707 -0.101 -0.098 -0.089
0.008 0.004 0.005 0.006 0.005
11 6.805 1.870 -0.044 1.707 1.876 1.670 -0.084 -0.141 -0.082
0.008 0.006 0.006 0.007 0.006
12 6.806 1.868 -0.044 1.691 1.885 1.686 -0.084 -0.143 -0.084
0.008 0.006 0.006 0.006 0.006
14 6.810 1.869 -0.048 1.742 1.740 1.780 -0.097 -0.104 -0.108
0.008 0.006 0.006 0.008 0.007
16 6.818 1.870 -0.049 1.723 1.741 1.803 -0.091 -0.102 -0.114
0.009 0.006 0.006 0.008 0.007
18 6.814 1.869 -0.049 1.730 1.743 1.793 -0.094 -0.103 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.808 1.872 -0.049 1.715 1.737 1.801 -0.088 -0.100 -0.114
0.009 0.006 0.005 0.008 0.007
22 6.772 1.875 -0.048 1.728 1.718 1.762 -0.095 -0.097 -0.104
0.008 0.006 0.006 0.007 0.007
24 6.806 1.872 -0.048 1.713 1.738 1.799 -0.088 -0.100 -0.113
0.009 0.006 0.005 0.008 0.007
31 6.827 1.860 -0.046 1.777 1.749 1.772 -0.108 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.835 1.860 -0.047 1.769 1.776 1.763 -0.105 -0.112 -0.105
0.008 0.007 0.007 0.008 0.006
33 6.828 1.858 -0.046 1.767 1.767 1.766 -0.105 -0.110 -0.105
0.008 0.007 0.006 0.008 0.006
34 6.836 1.860 -0.048 1.772 1.777 1.762 -0.105 -0.112 -0.105
0.008 0.007 0.007 0.008 0.006
35 6.846 1.860 -0.049 1.792 1.747 1.784 -0.113 -0.103 -0.110
0.009 0.007 0.007 0.009 0.006
36 6.836 1.860 -0.047 1.770 1.776 1.763 -0.105 -0.112 -0.106
0.008 0.007 0.007 0.008 0.006
38 6.842 1.857 -0.046 1.765 1.773 1.779 -0.105 -0.109 -0.109
0.008 0.007 0.006 0.009 0.006
40 6.843 1.857 -0.046 1.760 1.772 1.787 -0.103 -0.109 -0.111
0.009 0.007 0.006 0.009 0.006
42 6.842 1.857 -0.047 1.764 1.775 1.779 -0.105 -0.110 -0.109
0.009 0.007 0.006 0.009 0.006
44 6.843 1.857 -0.047 1.758 1.772 1.788 -0.103 -0.109 -0.111
0.009 0.007 0.006 0.009 0.006
46 6.844 1.857 -0.047 1.763 1.778 1.780 -0.105 -0.110 -0.109
0.009 0.007 0.006 0.009 0.006
48 6.843 1.857 -0.046 1.759 1.772 1.787 -0.103 -0.109 -0.111
0.009 0.007 0.006 0.009 0.006
55 6.842 1.856 -0.046 1.772 1.764 1.782 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
56 6.842 1.856 -0.046 1.773 1.767 1.779 -0.108 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.843 1.856 -0.046 1.774 1.765 1.782 -0.108 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.842 1.856 -0.046 1.772 1.767 1.779 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.845 1.856 -0.046 1.775 1.765 1.783 -0.109 -0.107 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.842 1.856 -0.046 1.772 1.768 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.842 1.859 -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 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.047 1.766 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.858 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.047 1.766 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 1.763 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 -0.037 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 -0.037 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 -0.037 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 2.675 1.551 0.011 0.184 0.337 0.267 0.018 0.020 0.051
0.044 0.042 0.059 0.049 0.040
mulliken: Qtot = 867.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0565
* Maximum dynamic memory allocated = 868 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
1.00019832 0.66340398 0.37270463 1 1 Zn
0.50486517 0.66260395 0.37260057 1 2 Zn
1.00298784 0.32884663 0.37288664 1 3 Zn
0.50888333 0.32758268 0.37658764 1 4 Zn
0.99938995 0.99479141 0.37252470 1 5 Zn
0.50378118 0.99479062 0.37237801 1 6 Zn
0.68620729 0.66224018 0.37958847 2 7 O
0.18566737 0.65915690 0.38196236 2 8 O
0.69039672 0.32828552 0.37873870 2 9 O
0.19407517 0.33988820 0.38845028 2 10 O
0.68507057 0.99516370 0.37960007 2 11 O
0.18355891 0.99733283 0.38018926 2 12 O
0.23585311 0.16032229 0.34739320 1 13 Zn
0.42831435 0.16378510 0.34692437 2 14 O
0.73498442 0.82883471 0.34793984 1 15 Zn
0.92692701 0.82803621 0.34755129 2 16 O
0.23515462 0.82835349 0.34904989 1 17 Zn
0.42612870 0.82854570 0.34799365 2 18 O
0.73591592 0.49707830 0.34708954 1 19 Zn
0.93151830 0.49435678 0.34787619 2 20 O
0.23534661 0.50752945 0.34224556 1 21 Zn
0.42597963 0.49261948 0.34801452 2 22 O
0.73665508 0.16057291 0.34711666 1 23 Zn
0.93176990 0.16381850 0.34802268 2 24 O
0.49484619 0.16183774 0.28134851 1 25 Zn
0.99382822 0.82870973 0.28167792 1 26 Zn
0.49408336 0.82875602 0.28203679 1 27 Zn
0.99205013 0.49547112 0.28104057 1 28 Zn
0.49498600 0.49511180 0.28093811 1 29 Zn
0.99374224 0.16179852 0.28122382 1 30 Zn
0.18519894 0.16459761 0.28382363 2 31 O
0.68509636 0.82858116 0.28264341 2 32 O
0.18523486 0.82804923 0.28316787 2 33 O
0.68563117 0.49559712 0.28253078 2 34 O
0.18296818 0.49386042 0.28104838 2 35 O
0.68553685 0.16190973 0.28253100 2 36 O
0.24354638 0.99514376 0.25016555 1 37 Zn
0.43315400 0.99528022 0.25138098 2 38 O
0.74316463 0.66194726 0.25012508 1 39 Zn
0.93321512 0.66235227 0.25132233 2 40 O
0.24399447 0.66292539 0.24941474 1 41 Zn
0.43294407 0.66228851 0.25138691 2 42 O
0.74320452 0.32839186 0.25024315 1 43 Zn
0.93325042 0.32864447 0.25128290 2 44 O
0.24477836 0.32736418 0.24890628 1 45 Zn
0.43328198 0.32850376 0.25132261 2 46 O
0.74302347 0.99514411 0.25019183 1 47 Zn
0.93314027 0.99514605 0.25130633 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.29700459 0.40720909 0.42430747 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 -0.0306 D
Electric field for dipole correction = 0.000000 0.000000 0.000015 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.2228 -92229.1916 -92229.2005 0.1550 -3.5512
Dipole moment in unit cell = 0.0000 0.0000 7.1648 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003453 Ry/Bohr/e
siesta: 2 -92233.0034 -92229.3923 -92229.4006 0.2799 -3.7823
Dipole moment in unit cell = 0.0000 0.0000 1.1174 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000539 Ry/Bohr/e
siesta: 3 -92230.0562 -92229.3476 -92229.3632 0.0820 -3.4774
Dipole moment in unit cell = 0.0000 0.0000 1.6511 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000796 Ry/Bohr/e
siesta: 4 -92230.0454 -92229.4134 -92229.4214 0.0641 -3.4509
Dipole moment in unit cell = 0.0000 0.0000 1.4256 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000687 Ry/Bohr/e
siesta: 5 -92230.0283 -92229.4534 -92229.4614 0.0576 -3.4345
Dipole moment in unit cell = 0.0000 0.0000 0.9689 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e
siesta: 6 -92230.0302 -92229.6106 -92229.6187 0.0354 -3.3845
Dipole moment in unit cell = 0.0000 0.0000 0.9422 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e
siesta: 7 -92230.0307 -92229.6101 -92229.6184 0.0354 -3.3844
Dipole moment in unit cell = 0.0000 0.0000 1.2726 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000613 Ry/Bohr/e
siesta: 8 -92230.0101 -92229.8294 -92229.8378 0.0147 -3.4416
Dipole moment in unit cell = 0.0000 0.0000 1.1710 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e
siesta: 9 -92230.0104 -92229.8453 -92229.8535 0.0136 -3.4398
Dipole moment in unit cell = 0.0000 0.0000 1.0265 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e
siesta: 10 -92230.0014 -92229.9388 -92229.9470 0.0083 -3.4410
Dipole moment in unit cell = 0.0000 0.0000 0.9731 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000469 Ry/Bohr/e
siesta: 11 -92230.0016 -92229.9486 -92229.9568 0.0055 -3.4420
Dipole moment in unit cell = 0.0000 0.0000 0.9803 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e
siesta: 12 -92230.0006 -92229.9679 -92229.9761 0.0016 -3.4400
Dipole moment in unit cell = 0.0000 0.0000 1.0014 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e
siesta: 13 -92230.0004 -92229.9713 -92229.9795 0.0016 -3.4396
Dipole moment in unit cell = 0.0000 0.0000 1.0070 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000485 Ry/Bohr/e
siesta: 14 -92230.0003 -92229.9836 -92229.9918 0.0006 -3.4385
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: 15 -92230.0003 -92229.9850 -92229.9932 0.0006 -3.4385
Dipole moment in unit cell = 0.0000 0.0000 1.0126 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e
siesta: 16 -92230.0002 -92229.9935 -92230.0017 0.0004 -3.4391
Dipole moment in unit cell = 0.0000 0.0000 1.0074 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000486 Ry/Bohr/e
siesta: E_KS(eV) = -92229.9927
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 5.562060 -5.484940 1.464178
----------------------------------------
Max 2.611225
Res 0.460712 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.611225 constrained
Stress-tensor-Voigt (kbar): -31.66 -39.80 -27.73 -0.69 -0.80 -0.76
(Free)E + p*V (eV/cell) -92167.2593
Target enthalpy (eV/cell) -92230.0009
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.209 0.470 0.208 1.978 1.980 1.972 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.234 0.169 0.222
2 11.232 0.465 0.216 1.977 1.980 1.970 1.979 1.970 0.008
0.004 0.002 0.004 0.009 0.236 0.178 0.233
3 11.205 0.486 0.203 1.975 1.979 1.975 1.978 1.974 0.007
0.005 0.003 0.003 0.010 0.243 0.156 0.208
4 11.307 0.457 0.243 1.976 1.976 1.971 1.969 1.964 0.009
0.006 0.005 0.007 0.008 0.229 0.233 0.255
5 11.209 0.462 0.210 1.978 1.980 1.971 1.983 1.972 0.007
0.004 0.001 0.002 0.008 0.231 0.174 0.226
6 11.221 0.468 0.209 1.979 1.981 1.971 1.982 1.970 0.008
0.003 0.002 0.003 0.008 0.233 0.177 0.228
13 11.200 0.367 0.234 1.981 1.974 1.973 1.981 1.974 0.003
0.007 0.007 0.005 0.005 0.219 0.238 0.230
15 11.191 0.330 0.244 1.982 1.973 1.977 1.982 1.972 0.003
0.006 0.006 0.003 0.005 0.243 0.243 0.222
17 11.204 0.359 0.230 1.982 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.240 0.225
19 11.192 0.338 0.241 1.982 1.973 1.976 1.981 1.972 0.003
0.006 0.007 0.003 0.005 0.244 0.241 0.219
21 11.200 0.321 0.286 1.983 1.973 1.965 1.976 1.976 0.003
0.007 0.006 0.006 0.005 0.223 0.232 0.237
23 11.190 0.337 0.241 1.982 1.973 1.977 1.981 1.972 0.003
0.006 0.007 0.003 0.005 0.244 0.242 0.217
25 11.180 0.340 0.241 1.979 1.975 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.233 0.227 0.229
26 11.192 0.350 0.239 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.226 0.230
27 11.191 0.349 0.237 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.235 0.227 0.231
28 11.183 0.337 0.246 1.979 1.973 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.238 0.226 0.225
29 11.191 0.353 0.239 1.979 1.974 1.977 1.980 1.973 0.005
0.005 0.005 0.005 0.007 0.235 0.223 0.231
30 11.193 0.353 0.239 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.237 0.225 0.228
37 11.180 0.346 0.235 1.981 1.976 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.227
39 11.168 0.324 0.246 1.981 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.232 0.225
41 11.170 0.321 0.250 1.981 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.005 0.006 0.227 0.234 0.228
43 11.167 0.323 0.247 1.981 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.231 0.225
45 11.160 0.312 0.254 1.981 1.976 1.974 1.979 1.974 0.004
0.005 0.006 0.005 0.005 0.226 0.231 0.227
47 11.169 0.326 0.245 1.981 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.231 0.232 0.225
49 11.170 0.319 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.236 0.227 0.227
50 11.169 0.317 0.251 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.227 0.226
51 11.170 0.319 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.237 0.227 0.227
52 11.169 0.317 0.252 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.227 0.225
53 11.171 0.317 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.237 0.227 0.228
54 11.170 0.319 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.227 0.226
61 11.157 0.306 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
63 11.157 0.307 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
65 11.156 0.306 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
67 11.157 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
69 11.156 0.305 0.257 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.229 0.230
71 11.156 0.306 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 0.229
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 0.243 0.219
74 11.193 0.339 0.235 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 0.243 0.220
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 0.243 0.219
78 11.194 0.339 0.235 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
85 11.211 0.483 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
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 0.483 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
91 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.211 0.483 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
95 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.790 1.877 -0.045 1.710 1.864 1.654 -0.084 -0.138 -0.079
0.008 0.006 0.006 0.006 0.006
8 6.757 1.889 -0.047 1.697 1.800 1.671 -0.083 -0.118 -0.081
0.007 0.005 0.006 0.006 0.005
9 6.788 1.874 -0.044 1.707 1.856 1.664 -0.084 -0.133 -0.081
0.008 0.005 0.006 0.006 0.006
10 6.837 1.853 -0.046 1.779 1.803 1.749 -0.107 -0.118 -0.104
0.007 0.004 0.005 0.006 0.005
11 6.791 1.876 -0.045 1.709 1.868 1.653 -0.085 -0.139 -0.079
0.008 0.006 0.006 0.006 0.006
12 6.786 1.875 -0.043 1.680 1.879 1.670 -0.082 -0.142 -0.082
0.007 0.006 0.006 0.006 0.005
14 6.800 1.866 -0.045 1.742 1.740 1.769 -0.098 -0.103 -0.105
0.008 0.006 0.005 0.008 0.006
16 6.820 1.871 -0.051 1.729 1.747 1.796 -0.095 -0.103 -0.112
0.009 0.006 0.006 0.008 0.007
18 6.816 1.869 -0.049 1.735 1.751 1.784 -0.097 -0.104 -0.108
0.009 0.006 0.005 0.008 0.007
20 6.809 1.872 -0.050 1.721 1.741 1.794 -0.091 -0.101 -0.112
0.009 0.006 0.005 0.008 0.007
22 6.776 1.876 -0.050 1.736 1.730 1.750 -0.098 -0.100 -0.101
0.008 0.006 0.006 0.008 0.007
24 6.811 1.873 -0.050 1.718 1.744 1.794 -0.090 -0.102 -0.113
0.009 0.006 0.006 0.008 0.007
31 6.821 1.861 -0.046 1.782 1.733 1.773 -0.109 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.826 1.860 -0.046 1.770 1.766 1.760 -0.105 -0.109 -0.105
0.008 0.007 0.006 0.008 0.006
33 6.817 1.859 -0.044 1.765 1.756 1.763 -0.105 -0.107 -0.104
0.008 0.007 0.006 0.008 0.006
34 6.831 1.861 -0.047 1.775 1.767 1.761 -0.106 -0.109 -0.106
0.008 0.007 0.007 0.008 0.006
35 6.836 1.860 -0.048 1.792 1.734 1.782 -0.113 -0.099 -0.110
0.008 0.007 0.007 0.009 0.006
36 6.832 1.860 -0.047 1.772 1.767 1.765 -0.106 -0.109 -0.106
0.008 0.007 0.007 0.008 0.006
38 6.839 1.858 -0.046 1.765 1.772 1.777 -0.105 -0.109 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.841 1.858 -0.047 1.762 1.770 1.784 -0.104 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
42 6.839 1.858 -0.047 1.765 1.772 1.777 -0.105 -0.109 -0.108
0.008 0.007 0.006 0.009 0.006
44 6.841 1.858 -0.047 1.760 1.771 1.785 -0.103 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
46 6.844 1.858 -0.047 1.765 1.777 1.777 -0.105 -0.110 -0.108
0.008 0.007 0.006 0.009 0.006
48 6.839 1.858 -0.046 1.761 1.769 1.783 -0.103 -0.109 -0.110
0.008 0.007 0.006 0.009 0.006
55 6.839 1.857 -0.046 1.772 1.760 1.783 -0.107 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
56 6.841 1.856 -0.046 1.772 1.765 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.844 1.857 -0.046 1.774 1.764 1.783 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.840 1.856 -0.046 1.772 1.765 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.846 1.857 -0.047 1.776 1.764 1.784 -0.109 -0.106 -0.111
0.009 0.007 0.007 0.009 0.006
60 6.841 1.856 -0.046 1.772 1.765 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.842 1.859 -0.048 1.766 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 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
66 6.842 1.859 -0.048 1.766 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.766 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.108 -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 1.720 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 1.720 1.814 -0.108 -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 1.874 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 -0.037 1.712 1.874 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 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.874 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 2.566 1.449 0.017 0.184 0.331 0.264 0.021 0.013 0.043
0.045 0.043 0.064 0.046 0.047
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 868 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
1.00017524 0.66344720 0.37260480 1 1 Zn
0.50406208 0.66286872 0.37261158 1 2 Zn
1.00197657 0.32910063 0.37281629 1 3 Zn
0.50721737 0.32655582 0.37630559 1 4 Zn
0.99959176 0.99484316 0.37245992 1 5 Zn
0.50304788 0.99517171 0.37237465 1 6 Zn
0.68525691 0.66242321 0.37883764 2 7 O
0.18430122 0.65967358 0.38098881 2 8 O
0.69063434 0.32878951 0.37794792 2 9 O
0.19327660 0.33940064 0.38740506 2 10 O
0.68418010 0.99577411 0.37887971 2 11 O
0.18242582 0.99728454 0.37945268 2 12 O
0.23630555 0.15980572 0.34717498 1 13 Zn
0.42878796 0.16321275 0.34679214 2 14 O
0.73395178 0.82893866 0.34771737 1 15 Zn
0.92811263 0.82868759 0.34764432 2 16 O
0.23440498 0.82893164 0.34856389 1 17 Zn
0.42727067 0.82916094 0.34797072 2 18 O
0.73465555 0.49714600 0.34708377 1 19 Zn
0.93172535 0.49517931 0.34790817 2 20 O
0.23447816 0.50686057 0.34244259 1 21 Zn
0.42683130 0.49457600 0.34775121 2 22 O
0.73524101 0.16073021 0.34710664 1 23 Zn
0.93191958 0.16368495 0.34799342 2 24 O
0.49485326 0.16204106 0.28112461 1 25 Zn
0.99391335 0.82888355 0.28131138 1 26 Zn
0.49427170 0.82887098 0.28162771 1 27 Zn
0.99252247 0.49563505 0.28075061 1 28 Zn
0.49507311 0.49534582 0.28064096 1 29 Zn
0.99371238 0.16195257 0.28090526 1 30 Zn
0.18454486 0.16462536 0.28319600 2 31 O
0.68473652 0.82902997 0.28215964 2 32 O
0.18459644 0.82854585 0.28261759 2 33 O
0.68517713 0.49592077 0.28211103 2 34 O
0.18278556 0.49442207 0.28108694 2 35 O
0.68508474 0.16236497 0.28210329 2 36 O
0.24323288 0.99534829 0.25011721 1 37 Zn
0.43283041 0.99567842 0.25127553 2 38 O
0.74263766 0.66211876 0.25013728 1 39 Zn
0.93308022 0.66267747 0.25130562 2 40 O
0.24356913 0.66283848 0.24955057 1 41 Zn
0.43265298 0.66270302 0.25129948 2 42 O
0.74266170 0.32865759 0.25023091 1 43 Zn
0.93313951 0.32910104 0.25128559 2 44 O
0.24423075 0.32791108 0.24911397 1 45 Zn
0.43293260 0.32891902 0.25127042 2 46 O
0.74253000 0.99529817 0.25020025 1 47 Zn
0.93300298 0.99561044 0.25128632 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.30051968 0.40780744 0.42489965 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 1.7877 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000862 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.1011 -92230.2802 -92230.2884 0.0632 -3.4001
Dipole moment in unit cell = -0.0000 -0.0000 -4.8000 D
Electric field for dipole correction = 0.000000 0.000000 0.002313 Ry/Bohr/e
siesta: 2 -92231.3188 -92229.8200 -92229.8287 0.1796 -3.9582
Dipole moment in unit cell = 0.0000 0.0000 0.6605 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 3 -92230.0831 -92230.2412 -92230.2498 0.0342 -3.4091
Dipole moment in unit cell = 0.0000 0.0000 0.8590 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e
siesta: 4 -92230.0766 -92230.2472 -92230.2557 0.0338 -3.4032
Dipole moment in unit cell = 0.0000 0.0000 0.5679 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e
siesta: 5 -92230.0833 -92230.2101 -92230.2185 0.0283 -3.4250
Dipole moment in unit cell = 0.0000 0.0000 1.1484 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e
siesta: 6 -92230.0752 -92230.1379 -92230.1463 0.0138 -3.4533
Dipole moment in unit cell = 0.0000 0.0000 1.3526 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000652 Ry/Bohr/e
siesta: 7 -92230.0736 -92230.1305 -92230.1387 0.0123 -3.4541
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: 8 -92230.0646 -92230.0671 -92230.0753 0.0061 -3.4221
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: 9 -92230.0646 -92230.0589 -92230.0671 0.0072 -3.4155
Dipole moment in unit cell = 0.0000 0.0000 1.2311 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000593 Ry/Bohr/e
siesta: 10 -92230.0621 -92230.0514 -92230.0597 0.0026 -3.4165
Dipole moment in unit cell = 0.0000 0.0000 1.2145 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000585 Ry/Bohr/e
siesta: 11 -92230.0621 -92230.0513 -92230.0596 0.0024 -3.4153
Dipole moment in unit cell = 0.0000 0.0000 1.2058 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e
siesta: 12 -92230.0619 -92230.0553 -92230.0635 0.0007 -3.4158
Dipole moment in unit cell = 0.0000 0.0000 1.2092 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000583 Ry/Bohr/e
siesta: 13 -92230.0619 -92230.0555 -92230.0637 0.0006 -3.4159
Dipole moment in unit cell = 0.0000 0.0000 1.2086 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000583 Ry/Bohr/e
siesta: 14 -92230.0619 -92230.0585 -92230.0668 0.0004 -3.4158
Dipole moment in unit cell = 0.0000 0.0000 1.2092 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000583 Ry/Bohr/e
siesta: E_KS(eV) = -92230.0586
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 6.492082 -5.863229 1.167617
----------------------------------------
Max 1.404694
Res 0.381307 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.404694 constrained
Stress-tensor-Voigt (kbar): -31.35 -41.60 -27.45 -0.55 -0.56 -0.10
(Free)E + p*V (eV/cell) -92166.5621
Target enthalpy (eV/cell) -92230.0669
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.204 0.461 0.211 1.978 1.980 1.971 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.234 0.171 0.222
2 11.227 0.457 0.219 1.977 1.979 1.970 1.979 1.969 0.008
0.004 0.002 0.004 0.009 0.236 0.179 0.233
3 11.204 0.485 0.202 1.975 1.979 1.975 1.979 1.974 0.007
0.005 0.003 0.003 0.009 0.243 0.157 0.208
4 11.313 0.459 0.245 1.976 1.975 1.971 1.968 1.964 0.009
0.006 0.005 0.006 0.009 0.230 0.234 0.255
5 11.203 0.453 0.213 1.978 1.980 1.970 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.175 0.226
6 11.217 0.462 0.211 1.978 1.980 1.970 1.982 1.970 0.007
0.003 0.001 0.003 0.008 0.233 0.178 0.229
13 11.199 0.369 0.232 1.981 1.974 1.974 1.981 1.974 0.003
0.007 0.007 0.005 0.005 0.220 0.238 0.229
15 11.191 0.334 0.242 1.982 1.973 1.977 1.982 1.972 0.003
0.006 0.006 0.003 0.005 0.242 0.242 0.221
17 11.203 0.360 0.229 1.982 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.238 0.240 0.225
19 11.188 0.335 0.242 1.982 1.972 1.977 1.982 1.971 0.003
0.006 0.007 0.003 0.005 0.243 0.241 0.218
21 11.194 0.313 0.287 1.983 1.974 1.966 1.976 1.976 0.003
0.007 0.006 0.005 0.005 0.225 0.232 0.236
23 11.188 0.334 0.243 1.982 1.972 1.977 1.982 1.971 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.217
25 11.179 0.338 0.243 1.979 1.975 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.234 0.226 0.229
26 11.189 0.345 0.241 1.979 1.974 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.007 0.236 0.226 0.230
27 11.190 0.347 0.239 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.227 0.231
28 11.182 0.335 0.248 1.979 1.974 1.977 1.980 1.974 0.005
0.005 0.005 0.004 0.006 0.238 0.226 0.225
29 11.189 0.349 0.241 1.979 1.974 1.976 1.980 1.973 0.005
0.005 0.005 0.004 0.007 0.235 0.223 0.231
30 11.191 0.348 0.241 1.979 1.974 1.977 1.981 1.974 0.005
0.005 0.005 0.004 0.007 0.237 0.225 0.228
37 11.175 0.338 0.239 1.981 1.976 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.227
39 11.165 0.319 0.249 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.231 0.225
41 11.167 0.316 0.252 1.980 1.976 1.975 1.980 1.974 0.004
0.005 0.005 0.005 0.006 0.227 0.234 0.228
43 11.164 0.318 0.249 1.980 1.975 1.975 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.231 0.231 0.225
45 11.159 0.309 0.255 1.980 1.976 1.974 1.979 1.974 0.004
0.005 0.006 0.005 0.005 0.227 0.232 0.227
47 11.166 0.320 0.248 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
49 11.169 0.317 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.227 0.227
50 11.169 0.317 0.251 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.237 0.227 0.226
51 11.170 0.317 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.227 0.227
52 11.170 0.316 0.252 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.005 0.004 0.006 0.238 0.227 0.226
53 11.171 0.316 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.227 0.228
54 11.170 0.318 0.251 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.006 0.237 0.228 0.226
61 11.157 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
63 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.229 0.229
65 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
67 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
69 11.156 0.305 0.257 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
71 11.156 0.306 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 0.229
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 0.243 0.219
74 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
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 0.220
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 0.243 0.219
78 11.194 0.339 0.235 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
85 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.223 0.169 0.229
91 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 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
95 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.796 1.874 -0.045 1.709 1.868 1.660 -0.084 -0.139 -0.080
0.008 0.006 0.006 0.006 0.006
8 6.767 1.886 -0.047 1.700 1.809 1.676 -0.084 -0.121 -0.082
0.007 0.005 0.006 0.006 0.005
9 6.790 1.872 -0.044 1.704 1.859 1.668 -0.083 -0.134 -0.083
0.008 0.006 0.006 0.006 0.006
10 6.805 1.843 -0.039 1.770 1.784 1.732 -0.104 -0.110 -0.098
0.007 0.004 0.005 0.006 0.005
11 6.796 1.874 -0.044 1.709 1.871 1.659 -0.084 -0.140 -0.080
0.008 0.006 0.006 0.006 0.006
12 6.794 1.873 -0.043 1.684 1.882 1.676 -0.083 -0.142 -0.083
0.008 0.006 0.006 0.006 0.005
14 6.803 1.867 -0.046 1.742 1.739 1.774 -0.098 -0.103 -0.106
0.008 0.006 0.006 0.008 0.007
16 6.819 1.871 -0.050 1.727 1.745 1.799 -0.093 -0.103 -0.113
0.009 0.006 0.006 0.008 0.007
18 6.815 1.869 -0.049 1.733 1.748 1.787 -0.096 -0.104 -0.109
0.009 0.006 0.005 0.008 0.007
20 6.809 1.872 -0.049 1.718 1.739 1.796 -0.090 -0.101 -0.113
0.009 0.006 0.005 0.008 0.007
22 6.775 1.876 -0.049 1.732 1.725 1.755 -0.097 -0.099 -0.102
0.008 0.006 0.006 0.008 0.007
24 6.809 1.873 -0.050 1.716 1.742 1.796 -0.089 -0.101 -0.113
0.009 0.006 0.005 0.008 0.007
31 6.823 1.861 -0.046 1.780 1.739 1.773 -0.109 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.829 1.860 -0.046 1.770 1.770 1.761 -0.105 -0.110 -0.105
0.008 0.007 0.006 0.008 0.006
33 6.821 1.859 -0.045 1.765 1.760 1.764 -0.105 -0.108 -0.104
0.008 0.007 0.006 0.008 0.006
34 6.833 1.861 -0.047 1.774 1.770 1.761 -0.106 -0.110 -0.106
0.008 0.007 0.007 0.008 0.006
35 6.839 1.860 -0.048 1.792 1.739 1.783 -0.113 -0.100 -0.110
0.009 0.007 0.007 0.009 0.006
36 6.833 1.860 -0.047 1.772 1.770 1.764 -0.106 -0.110 -0.106
0.008 0.007 0.007 0.008 0.006
38 6.840 1.858 -0.046 1.765 1.772 1.778 -0.105 -0.109 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.842 1.858 -0.047 1.761 1.771 1.785 -0.103 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
42 6.840 1.858 -0.047 1.765 1.773 1.778 -0.105 -0.110 -0.108
0.008 0.007 0.006 0.009 0.006
44 6.842 1.858 -0.047 1.760 1.771 1.786 -0.103 -0.109 -0.111
0.009 0.007 0.006 0.009 0.006
46 6.844 1.858 -0.047 1.764 1.777 1.778 -0.105 -0.110 -0.108
0.009 0.007 0.006 0.009 0.006
48 6.840 1.858 -0.046 1.760 1.770 1.784 -0.103 -0.109 -0.110
0.009 0.007 0.006 0.009 0.006
55 6.840 1.857 -0.046 1.772 1.762 1.782 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
56 6.841 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
57 6.844 1.856 -0.046 1.774 1.764 1.783 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.841 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
59 6.845 1.857 -0.046 1.776 1.764 1.784 -0.109 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.841 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
62 6.842 1.859 -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 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 1.859 -0.047 1.766 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.047 1.766 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.047 1.766 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.047 1.766 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 -0.108 -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 -0.108 -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 1.874 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 -0.037 1.712 1.874 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 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.037 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 2.608 1.489 0.014 0.183 0.332 0.263 0.020 0.016 0.047
0.045 0.043 0.062 0.047 0.045
mulliken: Qtot = 867.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0358
* Maximum dynamic memory allocated = 868 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
1.00103013 0.66307619 0.37334513 1 1 Zn
0.50539608 0.66187206 0.37298543 1 2 Zn
1.00358615 0.32881662 0.37335106 1 3 Zn
0.50873441 0.32813839 0.37683415 1 4 Zn
1.00017214 0.99432446 0.37315600 1 5 Zn
0.50463011 0.99537200 0.37274446 1 6 Zn
0.68584509 0.66184341 0.38017846 2 7 O
0.18549937 0.65764810 0.38248139 2 8 O
0.68909464 0.32840649 0.37923798 2 9 O
0.18757383 0.33653010 0.38657887 2 10 O
0.68519330 0.99532000 0.38012352 2 11 O
0.18304760 0.99792904 0.38072999 2 12 O
0.23650072 0.16010922 0.34771556 1 13 Zn
0.42862599 0.16467892 0.34703146 2 14 O
0.73611133 0.82879404 0.34829539 1 15 Zn
0.92741905 0.82793182 0.34712569 2 16 O
0.23593783 0.82866950 0.34942886 1 17 Zn
0.42647997 0.82787937 0.34765736 2 18 O
0.73704688 0.49605686 0.34733825 1 19 Zn
0.93267812 0.49375288 0.34751645 2 20 O
0.23658105 0.50798379 0.34221432 1 21 Zn
0.42628878 0.49198232 0.34786335 2 22 O
0.73713474 0.16091164 0.34735038 1 23 Zn
0.93281003 0.16449886 0.34768727 2 24 O
0.49455008 0.16186189 0.28199398 1 25 Zn
0.99393607 0.82864929 0.28234599 1 26 Zn
0.49402190 0.82882203 0.28285278 1 27 Zn
0.99151468 0.49533989 0.28147542 1 28 Zn
0.49470847 0.49491180 0.28146581 1 29 Zn
0.99378948 0.16167721 0.28173483 1 30 Zn
0.18515716 0.16480628 0.28413300 2 31 O
0.68480705 0.82841062 0.28301953 2 32 O
0.18532024 0.82780905 0.28369250 2 33 O
0.68533209 0.49544980 0.28282141 2 34 O
0.18279342 0.49362135 0.28102581 2 35 O
0.68548124 0.16175367 0.28282074 2 36 O
0.24341060 0.99509742 0.25047235 1 37 Zn
0.43359307 0.99506939 0.25136031 2 38 O
0.74338358 0.66218070 0.25021252 1 39 Zn
0.93369793 0.66230570 0.25124415 2 40 O
0.24387950 0.66338845 0.24930067 1 41 Zn
0.43359339 0.66199740 0.25142796 2 42 O
0.74341536 0.32826616 0.25034996 1 43 Zn
0.93369718 0.32831019 0.25119197 2 44 O
0.24457580 0.32697587 0.24884448 1 45 Zn
0.43395747 0.32851891 0.25124109 2 46 O
0.74319764 0.99496085 0.25030253 1 47 Zn
0.93376985 0.99509449 0.25128273 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.30138325 0.41017747 0.42600327 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 2.6138 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001260 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.4808 -92229.4841 -92229.4924 0.1011 -3.5136
Dipole moment in unit cell = -0.0000 -0.0000 -12.2518 D
Electric field for dipole correction = 0.000000 0.000000 0.005905 Ry/Bohr/e
siesta: 2 -92239.5144 -92229.4060 -92229.4155 1.0317 -3.8326
Dipole moment in unit cell = 0.0000 0.0000 2.0803 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001003 Ry/Bohr/e
siesta: 3 -92230.4290 -92229.5210 -92229.6064 0.0868 -3.4733
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: 4 -92230.3883 -92229.6048 -92229.6134 0.0585 -3.4288
Dipole moment in unit cell = 0.0000 0.0000 0.9343 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000450 Ry/Bohr/e
siesta: 5 -92230.3859 -92229.6043 -92229.6127 0.0586 -3.4296
Dipole moment in unit cell = 0.0000 0.0000 1.4253 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000687 Ry/Bohr/e
siesta: 6 -92230.3731 -92229.9617 -92229.9701 0.0304 -3.4497
Dipole moment in unit cell = 0.0000 0.0000 1.1131 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000537 Ry/Bohr/e
siesta: 7 -92230.3800 -92230.1055 -92230.1138 0.0173 -3.4440
Dipole moment in unit cell = 0.0000 0.0000 1.3588 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000655 Ry/Bohr/e
siesta: 8 -92230.3736 -92230.2111 -92230.2194 0.0112 -3.4430
Dipole moment in unit cell = 0.0000 0.0000 1.2273 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000592 Ry/Bohr/e
siesta: 9 -92230.3681 -92230.3092 -92230.3175 0.0079 -3.4266
Dipole moment in unit cell = 0.0000 0.0000 1.2566 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000606 Ry/Bohr/e
siesta: 10 -92230.3665 -92230.3322 -92230.3405 0.0040 -3.4283
Dipole moment in unit cell = 0.0000 0.0000 1.2050 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e
siesta: 11 -92230.3661 -92230.3464 -92230.3547 0.0021 -3.4282
Dipole moment in unit cell = 0.0000 0.0000 1.2202 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e
siesta: 12 -92230.3660 -92230.3537 -92230.3620 0.0012 -3.4298
Dipole moment in unit cell = 0.0000 0.0000 1.1883 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000573 Ry/Bohr/e
siesta: 13 -92230.3660 -92230.3549 -92230.3633 0.0008 -3.4295
Dipole moment in unit cell = 0.0000 0.0000 1.1901 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000574 Ry/Bohr/e
siesta: 14 -92230.3659 -92230.3607 -92230.3690 0.0003 -3.4297
Dipole moment in unit cell = 0.0000 0.0000 1.1894 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000573 Ry/Bohr/e
siesta: E_KS(eV) = -92230.3611
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.970061 -5.304155 1.552657
----------------------------------------
Max 1.377749
Res 0.351562 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.492951 constrained
Stress-tensor-Voigt (kbar): -30.97 -37.26 -26.23 0.09 -0.25 0.61
(Free)E + p*V (eV/cell) -92170.6239
Target enthalpy (eV/cell) -92230.3694
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.214 0.477 0.205 1.978 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.234 0.169 0.221
2 11.237 0.469 0.217 1.977 1.980 1.971 1.979 1.969 0.008
0.004 0.002 0.004 0.009 0.235 0.180 0.233
3 11.186 0.459 0.210 1.976 1.979 1.974 1.977 1.973 0.007
0.005 0.003 0.003 0.009 0.240 0.160 0.210
4 11.302 0.446 0.252 1.976 1.975 1.970 1.967 1.963 0.009
0.006 0.005 0.007 0.008 0.230 0.234 0.254
5 11.214 0.468 0.208 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.175 0.225
6 11.229 0.479 0.206 1.979 1.981 1.971 1.982 1.970 0.008
0.003 0.002 0.003 0.008 0.233 0.178 0.228
13 11.193 0.360 0.234 1.982 1.974 1.974 1.981 1.974 0.003
0.007 0.007 0.005 0.005 0.222 0.238 0.227
15 11.193 0.336 0.241 1.982 1.973 1.977 1.982 1.972 0.003
0.006 0.006 0.003 0.005 0.243 0.243 0.221
17 11.208 0.366 0.226 1.982 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.225
19 11.196 0.345 0.237 1.982 1.973 1.977 1.981 1.972 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.220
21 11.194 0.316 0.285 1.983 1.973 1.966 1.976 1.976 0.003
0.007 0.006 0.006 0.005 0.224 0.233 0.235
23 11.194 0.343 0.238 1.982 1.973 1.977 1.981 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.218
25 11.182 0.344 0.239 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.234 0.227 0.229
26 11.190 0.347 0.239 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
27 11.189 0.348 0.237 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.227 0.231
28 11.180 0.334 0.246 1.980 1.973 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.226
29 11.190 0.351 0.239 1.980 1.974 1.977 1.980 1.973 0.005
0.005 0.005 0.005 0.007 0.236 0.222 0.231
30 11.189 0.347 0.240 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.184 0.354 0.230 1.981 1.976 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.227
39 11.171 0.330 0.242 1.981 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.231 0.232 0.225
41 11.173 0.327 0.246 1.981 1.976 1.975 1.979 1.975 0.004
0.005 0.005 0.005 0.006 0.228 0.234 0.228
43 11.170 0.329 0.243 1.981 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.231 0.231 0.225
45 11.161 0.315 0.251 1.981 1.976 1.974 1.979 1.975 0.004
0.005 0.006 0.005 0.005 0.227 0.231 0.227
47 11.172 0.333 0.241 1.981 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.231 0.231 0.225
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 11.167 0.316 0.251 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.228 0.225
51 11.169 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 0.227 0.227
52 11.167 0.315 0.252 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.228 0.225
53 11.169 0.316 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.236 0.228 0.227
54 11.169 0.318 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
61 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
63 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
65 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
67 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
69 11.155 0.303 0.257 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.228 0.230
71 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 0.229
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 0.219
74 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
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 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.787 1.878 -0.045 1.712 1.864 1.648 -0.085 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
8 6.755 1.889 -0.047 1.700 1.798 1.668 -0.084 -0.118 -0.080
0.007 0.005 0.006 0.006 0.005
9 6.788 1.873 -0.044 1.710 1.853 1.663 -0.085 -0.133 -0.080
0.008 0.005 0.006 0.006 0.006
10 6.772 1.832 -0.031 1.768 1.766 1.699 -0.103 -0.102 -0.084
0.008 0.004 0.005 0.007 0.005
11 6.789 1.877 -0.045 1.710 1.868 1.649 -0.085 -0.139 -0.078
0.007 0.006 0.006 0.006 0.006
12 6.788 1.875 -0.044 1.687 1.879 1.666 -0.083 -0.142 -0.081
0.007 0.005 0.006 0.006 0.005
14 6.800 1.867 -0.046 1.742 1.736 1.773 -0.098 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
16 6.820 1.872 -0.051 1.735 1.743 1.796 -0.097 -0.102 -0.112
0.009 0.006 0.006 0.009 0.007
18 6.815 1.870 -0.050 1.738 1.749 1.783 -0.099 -0.103 -0.108
0.008 0.006 0.005 0.008 0.007
20 6.814 1.871 -0.050 1.728 1.738 1.799 -0.094 -0.101 -0.113
0.009 0.006 0.005 0.008 0.007
22 6.778 1.876 -0.050 1.739 1.726 1.753 -0.099 -0.100 -0.101
0.008 0.006 0.006 0.008 0.007
24 6.814 1.872 -0.050 1.724 1.741 1.799 -0.093 -0.101 -0.113
0.009 0.006 0.006 0.008 0.007
31 6.823 1.860 -0.046 1.781 1.737 1.773 -0.109 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.825 1.860 -0.046 1.770 1.764 1.760 -0.105 -0.109 -0.105
0.008 0.007 0.006 0.008 0.006
33 6.817 1.859 -0.044 1.766 1.753 1.764 -0.105 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
34 6.829 1.861 -0.047 1.775 1.764 1.760 -0.106 -0.108 -0.106
0.008 0.007 0.006 0.008 0.006
35 6.834 1.860 -0.047 1.790 1.735 1.782 -0.112 -0.099 -0.110
0.008 0.007 0.007 0.008 0.006
36 6.830 1.860 -0.047 1.773 1.764 1.765 -0.106 -0.109 -0.106
0.008 0.007 0.006 0.008 0.006
38 6.836 1.858 -0.046 1.766 1.767 1.775 -0.105 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
40 6.839 1.858 -0.046 1.763 1.768 1.783 -0.104 -0.108 -0.110
0.008 0.007 0.006 0.009 0.006
42 6.836 1.858 -0.046 1.765 1.767 1.776 -0.105 -0.109 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.841 1.858 -0.046 1.762 1.769 1.784 -0.104 -0.108 -0.110
0.008 0.007 0.006 0.009 0.006
46 6.841 1.858 -0.046 1.765 1.773 1.778 -0.105 -0.109 -0.108
0.008 0.007 0.007 0.009 0.006
48 6.837 1.858 -0.046 1.762 1.767 1.781 -0.104 -0.108 -0.109
0.008 0.007 0.006 0.009 0.006
55 6.838 1.857 -0.045 1.771 1.760 1.783 -0.107 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
56 6.841 1.856 -0.046 1.772 1.765 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.845 1.857 -0.046 1.775 1.763 1.784 -0.109 -0.106 -0.111
0.009 0.007 0.007 0.008 0.006
58 6.840 1.856 -0.045 1.771 1.765 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.846 1.857 -0.047 1.776 1.764 1.785 -0.109 -0.106 -0.111
0.009 0.007 0.007 0.009 0.006
60 6.840 1.856 -0.045 1.771 1.765 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.842 1.859 -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 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 1.859 -0.048 1.766 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.047 1.766 1.781 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 1.763 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 -0.108 -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 -0.083 -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 -0.037 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 -0.037 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 2.660 1.552 0.011 0.183 0.328 0.264 0.018 0.019 0.048
0.044 0.042 0.059 0.049 0.042
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 868 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
1.00239794 0.66248259 0.37452966 1 1 Zn
0.50753047 0.66027739 0.37358360 1 2 Zn
1.00616148 0.32836220 0.37420668 1 3 Zn
0.51116166 0.33067050 0.37767985 1 4 Zn
1.00110075 0.99349454 0.37426974 1 5 Zn
0.50716166 0.99569246 0.37333616 1 6 Zn
0.68678618 0.66091574 0.38232379 2 7 O
0.18741639 0.65440734 0.38486953 2 8 O
0.68663112 0.32779365 0.38130209 2 9 O
0.17844939 0.33193722 0.38525697 2 10 O
0.68681442 0.99459342 0.38211360 2 11 O
0.18404246 0.99896025 0.38277369 2 12 O
0.23681299 0.16059481 0.34858049 1 13 Zn
0.42836684 0.16702480 0.34741437 2 14 O
0.73956662 0.82856265 0.34922023 1 15 Zn
0.92630932 0.82672259 0.34629587 2 16 O
0.23839039 0.82825008 0.35081281 1 17 Zn
0.42521485 0.82582886 0.34715598 2 18 O
0.74087300 0.49431423 0.34774542 1 19 Zn
0.93420255 0.49147058 0.34688969 2 20 O
0.23994568 0.50978094 0.34184909 1 21 Zn
0.42542076 0.48783243 0.34804276 2 22 O
0.74016470 0.16120194 0.34774038 1 23 Zn
0.93423474 0.16580112 0.34719744 2 24 O
0.49406500 0.16157521 0.28338498 1 25 Zn
0.99397244 0.82827446 0.28400137 1 26 Zn
0.49362223 0.82874371 0.28481290 1 27 Zn
0.98990221 0.49486764 0.28263510 1 28 Zn
0.49412505 0.49421736 0.28278558 1 29 Zn
0.99391285 0.16123662 0.28306214 1 30 Zn
0.18613684 0.16509577 0.28563221 2 31 O
0.68491990 0.82741966 0.28439537 2 32 O
0.18647832 0.82663017 0.28541236 2 33 O
0.68558002 0.49469624 0.28395803 2 34 O
0.18280599 0.49234020 0.28092800 2 35 O
0.68611562 0.16077560 0.28396864 2 36 O
0.24369494 0.99469604 0.25104058 1 37 Zn
0.43481332 0.99409494 0.25149595 2 38 O
0.74457703 0.66227981 0.25033289 1 39 Zn
0.93468626 0.66171088 0.25114580 2 40 O
0.24437608 0.66426841 0.24890083 1 41 Zn
0.43509805 0.66086842 0.25163353 2 42 O
0.74462121 0.32763988 0.25054045 1 43 Zn
0.93458944 0.32704484 0.25104219 2 44 O
0.24512787 0.32547953 0.24841329 1 45 Zn
0.43559725 0.32787873 0.25119417 2 46 O
0.74426587 0.99442112 0.25046618 1 47 Zn
0.93499684 0.99426896 0.25127698 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.30276497 0.41396954 0.42776906 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 3.9916 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001924 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.3520 -92228.7914 -92228.7998 0.1600 -3.7595
Dipole moment in unit cell = -0.0000 -0.0000 -22.5516 D
Electric field for dipole correction = 0.000000 0.000000 0.010869 Ry/Bohr/e
siesta: 2 -92283.2165 -92226.8805 -92226.8985 2.1177 -3.1328
Dipole moment in unit cell = 0.0000 0.0000 3.3375 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001609 Ry/Bohr/e
siesta: 3 -92230.2322 -92228.8226 -92228.8746 0.1429 -3.6753
Dipole moment in unit cell = 0.0000 0.0000 1.5711 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000757 Ry/Bohr/e
siesta: 4 -92230.0373 -92228.8906 -92228.9041 0.0955 -3.5134
Dipole moment in unit cell = 0.0000 0.0000 0.8876 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e
siesta: 5 -92230.0152 -92228.9219 -92228.9304 0.0751 -3.4813
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: 6 -92230.0091 -92228.9531 -92228.9616 0.0724 -3.4796
Dipole moment in unit cell = 0.0000 0.0000 1.0642 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000513 Ry/Bohr/e
siesta: 7 -92229.9923 -92229.5595 -92229.5679 0.0198 -3.4546
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: 8 -92229.9921 -92229.5679 -92229.5766 0.0180 -3.4491
Dipole moment in unit cell = 0.0000 0.0000 1.1782 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000568 Ry/Bohr/e
siesta: 9 -92229.9763 -92229.7704 -92229.7790 0.0093 -3.4636
Dipole moment in unit cell = 0.0000 0.0000 1.2482 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000602 Ry/Bohr/e
siesta: 10 -92229.9752 -92229.8328 -92229.8413 0.0086 -3.4710
Dipole moment in unit cell = 0.0000 0.0000 1.1404 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000550 Ry/Bohr/e
siesta: 11 -92229.9698 -92229.9074 -92229.9158 0.0045 -3.4571
Dipole moment in unit cell = 0.0000 0.0000 1.1289 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000544 Ry/Bohr/e
siesta: 12 -92229.9697 -92229.9161 -92229.9246 0.0042 -3.4560
Dipole moment in unit cell = 0.0000 0.0000 1.1204 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000540 Ry/Bohr/e
siesta: 13 -92229.9693 -92229.9363 -92229.9447 0.0016 -3.4624
Dipole moment in unit cell = 0.0000 0.0000 1.1109 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000535 Ry/Bohr/e
siesta: 14 -92229.9692 -92229.9370 -92229.9454 0.0016 -3.4621
Dipole moment in unit cell = 0.0000 0.0000 1.1023 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e
siesta: 15 -92229.9693 -92229.9525 -92229.9609 0.0007 -3.4608
Dipole moment in unit cell = 0.0000 0.0000 1.1042 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000532 Ry/Bohr/e
siesta: 16 -92229.9692 -92229.9536 -92229.9621 0.0007 -3.4609
Dipole moment in unit cell = 0.0000 0.0000 1.1017 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e
siesta: 17 -92229.9692 -92229.9643 -92229.9728 0.0003 -3.4607
Dipole moment in unit cell = 0.0000 0.0000 1.1023 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e
siesta: E_KS(eV) = -92229.9647
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.653494 -4.534475 0.161934
----------------------------------------
Max 2.984423
Res 0.475928 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 2.984423 constrained
Stress-tensor-Voigt (kbar): -31.71 -31.15 -25.20 0.79 0.02 1.16
(Free)E + p*V (eV/cell) -92174.2750
Target enthalpy (eV/cell) -92229.9732
mulliken: Mulliken Atomic and Orbital Populations:
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 0.505 0.196 1.979 1.980 1.975 1.981 1.973 0.007
0.004 0.002 0.003 0.008 0.232 0.167 0.219
2 11.256 0.489 0.213 1.978 1.981 1.972 1.978 1.969 0.009
0.004 0.002 0.004 0.008 0.233 0.183 0.233
3 11.158 0.414 0.229 1.977 1.978 1.971 1.974 1.969 0.007
0.005 0.003 0.004 0.009 0.236 0.168 0.213
4 11.287 0.425 0.265 1.976 1.975 1.969 1.964 1.961 0.009
0.006 0.005 0.007 0.008 0.229 0.235 0.252
5 11.232 0.492 0.200 1.980 1.980 1.974 1.982 1.972 0.007
0.004 0.002 0.003 0.008 0.229 0.175 0.224
6 11.247 0.504 0.199 1.979 1.982 1.972 1.981 1.970 0.008
0.003 0.002 0.003 0.008 0.232 0.177 0.227
13 11.182 0.345 0.238 1.982 1.974 1.974 1.980 1.974 0.003
0.007 0.007 0.005 0.005 0.224 0.239 0.226
15 11.196 0.339 0.240 1.982 1.974 1.977 1.981 1.972 0.003
0.006 0.006 0.004 0.005 0.243 0.243 0.222
17 11.215 0.376 0.223 1.982 1.975 1.976 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.237 0.241 0.227
19 11.207 0.361 0.229 1.983 1.974 1.976 1.981 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.222
21 11.198 0.324 0.282 1.982 1.973 1.966 1.976 1.975 0.004
0.007 0.006 0.006 0.005 0.222 0.235 0.234
23 11.202 0.358 0.229 1.983 1.974 1.976 1.981 1.974 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.219
25 11.187 0.352 0.233 1.980 1.974 1.976 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.234 0.228 0.228
26 11.189 0.348 0.238 1.981 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.226 0.230
27 11.188 0.347 0.236 1.981 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.228 0.231
28 11.176 0.332 0.245 1.981 1.973 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.226
29 11.191 0.354 0.237 1.980 1.973 1.976 1.980 1.973 0.005
0.005 0.006 0.005 0.007 0.237 0.221 0.231
30 11.186 0.344 0.239 1.981 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.229
37 11.199 0.380 0.216 1.982 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.228
39 11.180 0.349 0.232 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.231 0.232 0.225
41 11.183 0.344 0.237 1.981 1.976 1.974 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.228 0.235 0.228
43 11.179 0.346 0.233 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.231 0.231 0.225
45 11.165 0.325 0.245 1.981 1.976 1.974 1.978 1.975 0.004
0.006 0.006 0.005 0.005 0.227 0.231 0.226
47 11.182 0.352 0.230 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.231 0.232 0.225
49 11.165 0.320 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
50 11.163 0.313 0.251 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
51 11.167 0.320 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.227
52 11.163 0.312 0.252 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.228 0.224
53 11.166 0.314 0.251 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
54 11.167 0.318 0.249 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
61 11.156 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 0.229 0.230
63 11.156 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
65 11.155 0.304 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.228 0.230
67 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 0.229 0.228 0.229
69 11.153 0.301 0.258 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.227 0.228 0.230
71 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 0.230 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 11.192 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 0.243 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 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.479 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 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.772 1.882 -0.045 1.714 1.856 1.629 -0.086 -0.136 -0.073
0.007 0.005 0.006 0.006 0.006
8 6.736 1.893 -0.047 1.699 1.781 1.654 -0.084 -0.113 -0.076
0.007 0.005 0.006 0.006 0.005
9 6.784 1.873 -0.043 1.718 1.842 1.654 -0.089 -0.131 -0.073
0.007 0.005 0.006 0.006 0.006
10 6.752 1.826 -0.026 1.770 1.757 1.657 -0.102 -0.097 -0.064
0.008 0.004 0.004 0.007 0.005
11 6.778 1.882 -0.045 1.713 1.861 1.634 -0.086 -0.138 -0.075
0.007 0.006 0.006 0.006 0.006
12 6.777 1.879 -0.044 1.690 1.874 1.651 -0.084 -0.141 -0.078
0.007 0.005 0.006 0.006 0.005
14 6.795 1.867 -0.045 1.741 1.732 1.771 -0.099 -0.100 -0.105
0.008 0.006 0.005 0.008 0.006
16 6.824 1.873 -0.053 1.747 1.741 1.791 -0.102 -0.102 -0.110
0.009 0.007 0.006 0.009 0.007
18 6.817 1.871 -0.051 1.746 1.750 1.778 -0.104 -0.102 -0.106
0.008 0.006 0.005 0.009 0.007
20 6.822 1.871 -0.051 1.743 1.736 1.801 -0.100 -0.101 -0.114
0.008 0.007 0.006 0.009 0.007
22 6.784 1.876 -0.051 1.749 1.727 1.751 -0.102 -0.101 -0.100
0.008 0.006 0.006 0.008 0.007
24 6.822 1.871 -0.051 1.737 1.740 1.802 -0.098 -0.101 -0.114
0.009 0.007 0.006 0.009 0.007
31 6.821 1.860 -0.045 1.782 1.734 1.773 -0.109 -0.102 -0.107
0.008 0.006 0.006 0.008 0.006
32 6.818 1.860 -0.044 1.771 1.755 1.758 -0.105 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
33 6.809 1.860 -0.043 1.767 1.741 1.764 -0.105 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
34 6.822 1.861 -0.046 1.777 1.755 1.759 -0.107 -0.106 -0.105
0.008 0.007 0.006 0.008 0.006
35 6.826 1.859 -0.045 1.787 1.729 1.779 -0.111 -0.097 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.825 1.860 -0.046 1.774 1.755 1.766 -0.106 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
38 6.828 1.858 -0.045 1.768 1.759 1.770 -0.105 -0.106 -0.106
0.008 0.007 0.006 0.008 0.006
40 6.835 1.858 -0.046 1.766 1.763 1.778 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
42 6.827 1.858 -0.044 1.766 1.759 1.772 -0.105 -0.107 -0.106
0.008 0.007 0.006 0.008 0.006
44 6.838 1.858 -0.046 1.766 1.766 1.780 -0.105 -0.108 -0.109
0.008 0.007 0.007 0.009 0.006
46 6.836 1.858 -0.046 1.767 1.766 1.777 -0.105 -0.107 -0.108
0.008 0.007 0.007 0.008 0.006
48 6.831 1.858 -0.045 1.765 1.761 1.775 -0.104 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.835 1.857 -0.045 1.768 1.757 1.783 -0.106 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
56 6.839 1.856 -0.045 1.770 1.764 1.781 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.846 1.857 -0.047 1.776 1.762 1.787 -0.109 -0.106 -0.111
0.009 0.007 0.007 0.009 0.006
58 6.838 1.856 -0.045 1.769 1.763 1.781 -0.106 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.848 1.857 -0.047 1.777 1.764 1.787 -0.109 -0.106 -0.111
0.009 0.007 0.007 0.009 0.006
60 6.839 1.856 -0.045 1.770 1.763 1.781 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
62 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
64 6.843 1.859 -0.047 1.766 1.782 1.773 -0.105 -0.112 -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 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.047 1.767 1.782 1.772 -0.106 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.843 1.859 -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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.763 1.721 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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -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 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.037 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 -0.084 -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 2.710 1.635 0.007 0.184 0.316 0.264 0.014 0.021 0.044
0.042 0.040 0.054 0.050 0.039
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 868 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
1.00121307 0.66299680 0.37350356 1 1 Zn
0.50568155 0.66165877 0.37306544 1 2 Zn
1.00393059 0.32875584 0.37346550 1 3 Zn
0.50905905 0.32847706 0.37694726 1 4 Zn
1.00029634 0.99421346 0.37330496 1 5 Zn
0.50496869 0.99541486 0.37282360 1 6 Zn
0.68597096 0.66171934 0.38046540 2 7 O
0.18575576 0.65721466 0.38280080 2 8 O
0.68876515 0.32832452 0.37951405 2 9 O
0.18635346 0.33591581 0.38640207 2 10 O
0.68541012 0.99522282 0.38038969 2 11 O
0.18318066 0.99806696 0.38100333 2 12 O
0.23654249 0.16017416 0.34783124 1 13 Zn
0.42859133 0.16499268 0.34708267 2 14 O
0.73657347 0.82876309 0.34841909 1 15 Zn
0.92727062 0.82777009 0.34701470 2 16 O
0.23626585 0.82861340 0.34961396 1 17 Zn
0.42631076 0.82760512 0.34759030 2 18 O
0.73755861 0.49582378 0.34739271 1 19 Zn
0.93288201 0.49344762 0.34743262 2 20 O
0.23703106 0.50822415 0.34216547 1 21 Zn
0.42617269 0.49142728 0.34788734 2 22 O
0.73753999 0.16095047 0.34740255 1 23 Zn
0.93300058 0.16467303 0.34762176 2 24 O
0.49448521 0.16182354 0.28218003 1 25 Zn
0.99394094 0.82859916 0.28256740 1 26 Zn
0.49396845 0.82881156 0.28311494 1 27 Zn
0.99129902 0.49527673 0.28163052 1 28 Zn
0.49463044 0.49481892 0.28164233 1 29 Zn
0.99380598 0.16161828 0.28191235 1 30 Zn
0.18528819 0.16484500 0.28433352 2 31 O
0.68482214 0.82827808 0.28320355 2 32 O
0.18547513 0.82765138 0.28392253 2 33 O
0.68536525 0.49534901 0.28297343 2 34 O
0.18279510 0.49345000 0.28101273 2 35 O
0.68556608 0.16162286 0.28297427 2 36 O
0.24344863 0.99504374 0.25054835 1 37 Zn
0.43375627 0.99493906 0.25137845 2 38 O
0.74354320 0.66219396 0.25022862 1 39 Zn
0.93383012 0.66222615 0.25123100 2 40 O
0.24394591 0.66350614 0.24924719 1 41 Zn
0.43379463 0.66184640 0.25145546 2 42 O
0.74357664 0.32818240 0.25037544 1 43 Zn
0.93381651 0.32814095 0.25117194 2 44 O
0.24464964 0.32677574 0.24878681 1 45 Zn
0.43417678 0.32843329 0.25123482 2 46 O
0.74334051 0.99488866 0.25032442 1 47 Zn
0.93393396 0.99498407 0.25128196 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.30156805 0.41068465 0.42623944 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 -0.4635 D
Electric field for dipole correction = 0.000000 0.000000 0.000223 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.5744 -92231.2810 -92231.2895 0.1324 -3.4773
Dipole moment in unit cell = 0.0000 0.0000 19.8119 D
Electric field for dipole correction = -0.000000 -0.000000 -0.009549 Ry/Bohr/e
siesta: 2 -92281.9893 -92228.4532 -92228.4618 2.5564 -2.4694
Dipole moment in unit cell = -0.0000 -0.0000 -0.0833 D
Electric field for dipole correction = 0.000000 0.000000 0.000040 Ry/Bohr/e
siesta: 3 -92230.5176 -92231.2466 -92231.2847 0.1218 -3.4554
Dipole moment in unit cell = 0.0000 0.0000 1.3685 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000660 Ry/Bohr/e
siesta: 4 -92230.4119 -92231.0923 -92231.1009 0.0767 -3.4450
Dipole moment in unit cell = 0.0000 0.0000 1.3185 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000635 Ry/Bohr/e
siesta: 5 -92230.4104 -92231.0874 -92231.0957 0.0766 -3.4427
Dipole moment in unit cell = 0.0000 0.0000 0.7167 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e
siesta: 6 -92230.4016 -92230.5546 -92230.5629 0.0154 -3.3997
Dipole moment in unit cell = 0.0000 0.0000 1.2089 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000583 Ry/Bohr/e
siesta: 7 -92230.3921 -92230.5043 -92230.5128 0.0157 -3.4086
Dipole moment in unit cell = 0.0000 0.0000 1.1876 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000572 Ry/Bohr/e
siesta: 8 -92230.3869 -92230.4993 -92230.5077 0.0139 -3.4129
Dipole moment in unit cell = 0.0000 0.0000 1.1426 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000551 Ry/Bohr/e
siesta: 9 -92230.3784 -92230.3372 -92230.3457 0.0062 -3.4429
Dipole moment in unit cell = 0.0000 0.0000 1.1494 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e
siesta: 10 -92230.3755 -92230.3345 -92230.3428 0.0040 -3.4390
Dipole moment in unit cell = 0.0000 0.0000 1.1345 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000547 Ry/Bohr/e
siesta: 11 -92230.3747 -92230.3372 -92230.3455 0.0026 -3.4327
Dipole moment in unit cell = 0.0000 0.0000 1.1426 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000551 Ry/Bohr/e
siesta: 12 -92230.3744 -92230.3501 -92230.3585 0.0017 -3.4324
Dipole moment in unit cell = 0.0000 0.0000 1.1660 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e
siesta: 13 -92230.3743 -92230.3522 -92230.3606 0.0014 -3.4330
Dipole moment in unit cell = 0.0000 0.0000 1.1682 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e
siesta: 14 -92230.3743 -92230.3649 -92230.3733 0.0006 -3.4323
Dipole moment in unit cell = 0.0000 0.0000 1.1715 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000565 Ry/Bohr/e
siesta: 15 -92230.3743 -92230.3657 -92230.3740 0.0005 -3.4323
Dipole moment in unit cell = 0.0000 0.0000 1.1752 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e
siesta: 16 -92230.3742 -92230.3719 -92230.3802 0.0003 -3.4331
Dipole moment in unit cell = 0.0000 0.0000 1.1746 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e
siesta: E_KS(eV) = -92230.3720
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.802624 -5.185524 1.352445
----------------------------------------
Max 1.378281
Res 0.358716 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.621117 constrained
Stress-tensor-Voigt (kbar): -30.91 -36.39 -26.07 0.19 -0.19 0.72
(Free)E + p*V (eV/cell) -92171.3250
Target enthalpy (eV/cell) -92230.3804
mulliken: Mulliken Atomic and Orbital Populations:
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 0.480 0.204 1.978 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.234 0.169 0.221
2 11.240 0.471 0.216 1.978 1.980 1.971 1.979 1.969 0.008
0.004 0.002 0.004 0.009 0.235 0.181 0.233
3 11.183 0.453 0.212 1.976 1.979 1.974 1.977 1.973 0.007
0.005 0.003 0.003 0.009 0.240 0.161 0.211
4 11.300 0.443 0.254 1.976 1.975 1.970 1.966 1.963 0.009
0.006 0.005 0.007 0.008 0.230 0.234 0.253
5 11.216 0.471 0.207 1.979 1.980 1.972 1.983 1.971 0.007
0.004 0.001 0.002 0.008 0.230 0.175 0.225
6 11.231 0.482 0.205 1.979 1.981 1.971 1.982 1.970 0.008
0.003 0.002 0.003 0.008 0.233 0.178 0.228
13 11.191 0.358 0.234 1.982 1.974 1.974 1.981 1.974 0.003
0.007 0.007 0.005 0.005 0.222 0.238 0.227
15 11.194 0.337 0.241 1.982 1.973 1.977 1.982 1.972 0.003
0.006 0.006 0.003 0.005 0.243 0.243 0.221
17 11.209 0.367 0.226 1.982 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.226
19 11.197 0.348 0.236 1.982 1.973 1.977 1.981 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.220
21 11.195 0.317 0.285 1.983 1.973 1.966 1.976 1.976 0.003
0.007 0.006 0.006 0.005 0.224 0.233 0.235
23 11.195 0.345 0.236 1.982 1.973 1.977 1.981 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.218
25 11.183 0.345 0.238 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.234 0.227 0.229
26 11.189 0.347 0.239 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
27 11.189 0.348 0.237 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.227 0.231
28 11.180 0.334 0.246 1.980 1.973 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.226
29 11.190 0.351 0.239 1.980 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.007 0.236 0.222 0.231
30 11.189 0.347 0.240 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.186 0.358 0.228 1.981 1.976 1.975 1.980 1.974 0.004
0.006 0.006 0.005 0.006 0.228 0.232 0.228
39 11.172 0.333 0.241 1.981 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.231 0.232 0.225
41 11.175 0.329 0.245 1.981 1.976 1.975 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.228 0.234 0.228
43 11.171 0.331 0.242 1.981 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.231 0.231 0.225
45 11.162 0.316 0.251 1.981 1.976 1.974 1.979 1.975 0.004
0.005 0.006 0.005 0.005 0.227 0.231 0.227
47 11.174 0.335 0.239 1.981 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.231 0.231 0.225
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 0.235 0.228 0.226
50 11.166 0.315 0.251 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.228 0.225
51 11.169 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 0.227 0.227
52 11.166 0.315 0.252 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.228 0.225
53 11.169 0.315 0.252 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.005 0.004 0.005 0.236 0.228 0.227
54 11.169 0.318 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
61 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
63 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
65 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
67 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
69 11.155 0.303 0.257 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.228 0.230
71 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 0.229
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 0.219
74 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
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 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 6.785 1.878 -0.045 1.712 1.863 1.645 -0.085 -0.137 -0.077
0.007 0.006 0.006 0.006 0.006
8 6.753 1.889 -0.047 1.700 1.796 1.666 -0.084 -0.117 -0.079
0.007 0.005 0.006 0.006 0.005
9 6.787 1.873 -0.044 1.711 1.851 1.662 -0.086 -0.133 -0.079
0.008 0.005 0.006 0.006 0.006
10 6.767 1.830 -0.030 1.767 1.764 1.692 -0.102 -0.100 -0.081
0.008 0.004 0.004 0.007 0.005
11 6.787 1.878 -0.045 1.711 1.867 1.647 -0.085 -0.139 -0.078
0.007 0.006 0.006 0.006 0.006
12 6.786 1.876 -0.044 1.687 1.878 1.664 -0.083 -0.141 -0.080
0.007 0.005 0.006 0.006 0.005
14 6.799 1.867 -0.045 1.742 1.736 1.773 -0.098 -0.102 -0.106
0.008 0.006 0.005 0.008 0.006
16 6.821 1.872 -0.051 1.736 1.743 1.795 -0.098 -0.102 -0.112
0.009 0.006 0.006 0.009 0.007
18 6.815 1.870 -0.050 1.739 1.749 1.782 -0.100 -0.103 -0.108
0.008 0.006 0.005 0.008 0.007
20 6.815 1.871 -0.050 1.730 1.738 1.799 -0.095 -0.101 -0.113
0.009 0.006 0.005 0.008 0.007
22 6.779 1.876 -0.050 1.740 1.726 1.753 -0.099 -0.100 -0.101
0.008 0.006 0.006 0.008 0.007
24 6.815 1.872 -0.050 1.726 1.741 1.799 -0.093 -0.101 -0.113
0.009 0.006 0.006 0.008 0.007
31 6.822 1.860 -0.046 1.781 1.736 1.773 -0.109 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.824 1.860 -0.045 1.770 1.763 1.760 -0.105 -0.109 -0.105
0.008 0.007 0.006 0.008 0.006
33 6.816 1.859 -0.044 1.766 1.751 1.764 -0.105 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
34 6.828 1.861 -0.047 1.775 1.763 1.760 -0.107 -0.108 -0.106
0.008 0.007 0.006 0.008 0.006
35 6.833 1.859 -0.047 1.790 1.734 1.781 -0.112 -0.099 -0.109
0.008 0.007 0.007 0.008 0.006
36 6.829 1.860 -0.046 1.773 1.763 1.765 -0.106 -0.108 -0.106
0.008 0.007 0.006 0.008 0.006
38 6.835 1.858 -0.045 1.766 1.766 1.774 -0.105 -0.108 -0.107
0.008 0.007 0.006 0.008 0.006
40 6.839 1.858 -0.046 1.763 1.767 1.782 -0.104 -0.108 -0.109
0.008 0.007 0.006 0.009 0.006
42 6.834 1.858 -0.046 1.765 1.766 1.775 -0.105 -0.108 -0.107
0.008 0.007 0.006 0.008 0.006
44 6.840 1.858 -0.046 1.763 1.769 1.783 -0.104 -0.108 -0.110
0.008 0.007 0.006 0.009 0.006
46 6.840 1.858 -0.046 1.765 1.772 1.778 -0.105 -0.109 -0.108
0.008 0.007 0.007 0.009 0.006
48 6.836 1.858 -0.046 1.762 1.766 1.780 -0.104 -0.108 -0.109
0.008 0.007 0.006 0.008 0.006
55 6.838 1.857 -0.045 1.770 1.760 1.783 -0.107 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
56 6.840 1.856 -0.045 1.771 1.765 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.845 1.857 -0.046 1.775 1.763 1.785 -0.109 -0.106 -0.111
0.009 0.007 0.007 0.008 0.006
58 6.840 1.856 -0.045 1.771 1.764 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
59 6.847 1.857 -0.047 1.776 1.764 1.785 -0.109 -0.106 -0.111
0.009 0.007 0.007 0.009 0.006
60 6.840 1.856 -0.045 1.771 1.765 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
62 6.842 1.859 -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 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 1.859 -0.048 1.767 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
68 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -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 -0.108 -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 -0.037 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 -0.037 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 -0.038 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 2.669 1.564 0.010 0.183 0.327 0.264 0.018 0.020 0.048
0.044 0.042 0.059 0.049 0.042
mulliken: Qtot = 867.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0435
* Maximum dynamic memory allocated = 868 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
1.00375382 0.66179737 0.37416421 1 1 Zn
0.50581978 0.66022734 0.37346312 1 2 Zn
1.00275533 0.32846415 0.37391862 1 3 Zn
0.50807276 0.32790828 0.37734382 1 4 Zn
1.00210980 0.99397528 0.37401326 1 5 Zn
0.50528651 0.99600131 0.37317958 1 6 Zn
0.68698746 0.66019878 0.38201205 2 7 O
0.18637991 0.65357672 0.38482597 2 8 O
0.68968828 0.32818116 0.38118425 2 9 O
0.18547664 0.33557181 0.38643080 2 10 O
0.68712405 0.99568882 0.38189480 2 11 O
0.18279560 0.99796727 0.38254479 2 12 O
0.23729879 0.15997101 0.34950337 1 13 Zn
0.42974089 0.16604557 0.34799161 2 14 O
0.73536185 0.82805620 0.34982733 1 15 Zn
0.92996086 0.82710794 0.34691576 2 16 O
0.23519919 0.82911922 0.35069183 1 17 Zn
0.42847317 0.82655598 0.34777904 2 18 O
0.73817519 0.49444768 0.34879381 1 19 Zn
0.93532511 0.49353438 0.34717299 2 20 O
0.23662829 0.50899213 0.34220879 1 21 Zn
0.42720703 0.49067228 0.34820088 2 22 O
0.73769461 0.16122728 0.34877288 1 23 Zn
0.93506286 0.16427760 0.34744250 2 24 O
0.49427517 0.16160880 0.28397885 1 25 Zn
0.99458890 0.82817943 0.28388817 1 26 Zn
0.49410200 0.82828066 0.28419643 1 27 Zn
0.99019463 0.49455630 0.28288036 1 28 Zn
0.49465425 0.49416951 0.28328343 1 29 Zn
0.99427812 0.16121665 0.28341694 1 30 Zn
0.18559136 0.16473681 0.28495881 2 31 O
0.68490741 0.82791385 0.28417307 2 32 O
0.18600409 0.82687056 0.28529968 2 33 O
0.68539875 0.49496129 0.28369817 2 34 O
0.18257973 0.49330286 0.28087863 2 35 O
0.68582231 0.16112129 0.28369545 2 36 O
0.24331131 0.99490780 0.25157036 1 37 Zn
0.43483085 0.99437006 0.25160752 2 38 O
0.74369176 0.66217283 0.25064817 1 39 Zn
0.93527774 0.66242292 0.25130785 2 40 O
0.24412368 0.66388728 0.24917323 1 41 Zn
0.43527897 0.66153955 0.25179436 2 42 O
0.74371338 0.32778758 0.25075974 1 43 Zn
0.93510442 0.32721211 0.25116690 2 44 O
0.24465650 0.32589721 0.24896103 1 45 Zn
0.43565561 0.32802327 0.25127200 2 46 O
0.74367837 0.99412815 0.25081125 1 47 Zn
0.93572152 0.99447386 0.25149720 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.29932996 0.41251769 0.42655471 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 2.8471 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001372 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7017 -92229.7435 -92229.7518 0.0404 -3.5976
Dipole moment in unit cell = -0.0000 -0.0000 -12.4433 D
Electric field for dipole correction = 0.000000 0.000000 0.005997 Ry/Bohr/e
siesta: 2 -92241.4916 -92229.5494 -92229.5588 1.1746 -3.7274
Dipole moment in unit cell = 0.0000 0.0000 2.3632 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001139 Ry/Bohr/e
siesta: 3 -92230.6501 -92229.7736 -92229.8530 0.0386 -3.5507
Dipole moment in unit cell = 0.0000 0.0000 0.6948 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e
siesta: 4 -92230.5926 -92229.8654 -92229.8741 0.0322 -3.4483
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: 5 -92230.5863 -92229.8603 -92229.8687 0.0328 -3.4552
Dipole moment in unit cell = 0.0000 0.0000 1.3318 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000642 Ry/Bohr/e
siesta: 6 -92230.5747 -92230.0084 -92230.0168 0.0255 -3.4634
Dipole moment in unit cell = 0.0000 0.0000 1.2268 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000591 Ry/Bohr/e
siesta: 7 -92230.5793 -92230.2996 -92230.3079 0.0194 -3.4445
Dipole moment in unit cell = 0.0000 0.0000 1.4326 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000690 Ry/Bohr/e
siesta: 8 -92230.5744 -92230.4272 -92230.4356 0.0150 -3.4603
Dipole moment in unit cell = 0.0000 0.0000 1.2278 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000592 Ry/Bohr/e
siesta: 9 -92230.5721 -92230.4925 -92230.5009 0.0057 -3.4572
Dipole moment in unit cell = 0.0000 0.0000 1.2786 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000616 Ry/Bohr/e
siesta: 10 -92230.5718 -92230.4990 -92230.5074 0.0051 -3.4593
Dipole moment in unit cell = 0.0000 0.0000 1.2079 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e
siesta: 11 -92230.5700 -92230.5423 -92230.5506 0.0018 -3.4527
Dipole moment in unit cell = 0.0000 0.0000 1.2146 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000585 Ry/Bohr/e
siesta: 12 -92230.5700 -92230.5440 -92230.5524 0.0017 -3.4532
Dipole moment in unit cell = 0.0000 0.0000 1.2110 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000584 Ry/Bohr/e
siesta: 13 -92230.5699 -92230.5542 -92230.5625 0.0008 -3.4538
Dipole moment in unit cell = 0.0000 0.0000 1.2127 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000584 Ry/Bohr/e
siesta: 14 -92230.5698 -92230.5603 -92230.5686 0.0004 -3.4532
Dipole moment in unit cell = 0.0000 0.0000 1.2039 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000580 Ry/Bohr/e
siesta: E_KS(eV) = -92230.5624
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.620608 -4.304066 -1.118169
----------------------------------------
Max 1.383516
Res 0.359022 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.679066 constrained
Stress-tensor-Voigt (kbar): -28.42 -34.60 -25.07 0.08 -0.46 1.61
(Free)E + p*V (eV/cell) -92174.8529
Target enthalpy (eV/cell) -92230.5707
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.220 0.483 0.205 1.979 1.980 1.974 1.980 1.972 0.007
0.004 0.002 0.002 0.008 0.235 0.170 0.219
2 11.240 0.473 0.216 1.977 1.980 1.972 1.978 1.970 0.008
0.004 0.002 0.004 0.009 0.235 0.180 0.233
3 11.182 0.451 0.214 1.976 1.978 1.974 1.978 1.973 0.007
0.005 0.002 0.003 0.009 0.239 0.160 0.211
4 11.294 0.438 0.255 1.976 1.975 1.971 1.967 1.964 0.009
0.006 0.005 0.006 0.008 0.229 0.232 0.253
5 11.217 0.471 0.209 1.980 1.980 1.973 1.982 1.971 0.007
0.004 0.001 0.003 0.008 0.231 0.175 0.223
6 11.238 0.491 0.203 1.979 1.981 1.972 1.982 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.176 0.228
13 11.194 0.363 0.231 1.981 1.974 1.975 1.981 1.974 0.003
0.007 0.007 0.005 0.005 0.223 0.239 0.224
15 11.204 0.354 0.234 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.243 0.219
17 11.221 0.385 0.219 1.982 1.975 1.976 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.236 0.241 0.225
19 11.206 0.358 0.232 1.982 1.973 1.977 1.981 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.218
21 11.201 0.330 0.280 1.983 1.973 1.966 1.976 1.977 0.003
0.007 0.006 0.006 0.005 0.222 0.233 0.234
23 11.204 0.356 0.234 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.243 0.217
25 11.189 0.353 0.233 1.981 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.226 0.230
26 11.187 0.343 0.241 1.980 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.227 0.229
27 11.189 0.346 0.237 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 11.178 0.332 0.246 1.981 1.973 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.238 0.226 0.226
29 11.193 0.354 0.236 1.980 1.974 1.976 1.980 1.973 0.005
0.005 0.006 0.005 0.007 0.237 0.222 0.232
30 11.186 0.342 0.241 1.981 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.195 0.376 0.218 1.982 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.232 0.228
39 11.179 0.349 0.231 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.225
41 11.179 0.341 0.238 1.981 1.976 1.974 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.226 0.234 0.228
43 11.178 0.347 0.233 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.225
45 11.165 0.327 0.244 1.981 1.976 1.974 1.979 1.975 0.004
0.005 0.006 0.005 0.005 0.226 0.231 0.226
47 11.180 0.353 0.229 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.225
49 11.165 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 0.225
50 11.163 0.315 0.250 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
51 11.168 0.322 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.227
52 11.163 0.314 0.251 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
53 11.165 0.315 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.234 0.228 0.227
54 11.167 0.320 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
61 11.156 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
63 11.156 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 0.229
65 11.155 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.228 0.230
67 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 0.229 0.228 0.229
69 11.153 0.301 0.257 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.228 0.230
71 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 0.227 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.218
74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
75 11.192 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 0.243 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 0.338 0.235 1.980 1.974 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
0.005 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 6.781 1.881 -0.045 1.707 1.862 1.644 -0.084 -0.137 -0.077
0.007 0.006 0.006 0.006 0.006
8 6.744 1.893 -0.048 1.702 1.781 1.661 -0.085 -0.113 -0.076
0.007 0.005 0.006 0.006 0.005
9 6.784 1.876 -0.044 1.707 1.850 1.660 -0.084 -0.132 -0.080
0.007 0.006 0.006 0.006 0.006
10 6.769 1.830 -0.030 1.767 1.765 1.693 -0.103 -0.101 -0.082
0.008 0.004 0.004 0.007 0.005
11 6.782 1.881 -0.046 1.705 1.865 1.645 -0.083 -0.139 -0.078
0.007 0.006 0.006 0.006 0.006
12 6.788 1.877 -0.045 1.688 1.877 1.665 -0.084 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.808 1.868 -0.048 1.743 1.740 1.779 -0.099 -0.102 -0.108
0.008 0.006 0.006 0.008 0.007
16 6.816 1.873 -0.051 1.734 1.735 1.798 -0.098 -0.099 -0.114
0.009 0.007 0.006 0.009 0.007
18 6.813 1.871 -0.050 1.735 1.747 1.786 -0.099 -0.102 -0.110
0.008 0.007 0.005 0.008 0.007
20 6.821 1.872 -0.051 1.735 1.734 1.807 -0.096 -0.100 -0.116
0.009 0.007 0.006 0.009 0.007
22 6.785 1.877 -0.052 1.743 1.727 1.759 -0.100 -0.100 -0.104
0.008 0.006 0.006 0.008 0.007
24 6.820 1.873 -0.051 1.730 1.737 1.807 -0.095 -0.100 -0.116
0.009 0.007 0.006 0.008 0.007
31 6.819 1.861 -0.045 1.778 1.735 1.773 -0.108 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.821 1.860 -0.045 1.770 1.757 1.760 -0.105 -0.108 -0.104
0.008 0.007 0.006 0.008 0.006
33 6.814 1.860 -0.044 1.769 1.741 1.769 -0.106 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
34 6.822 1.861 -0.046 1.773 1.759 1.758 -0.106 -0.107 -0.104
0.008 0.007 0.006 0.008 0.006
35 6.829 1.860 -0.046 1.788 1.728 1.783 -0.112 -0.098 -0.110
0.008 0.006 0.006 0.008 0.006
36 6.823 1.861 -0.046 1.771 1.758 1.762 -0.105 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
38 6.826 1.858 -0.044 1.766 1.758 1.771 -0.105 -0.106 -0.106
0.008 0.007 0.006 0.008 0.006
40 6.833 1.858 -0.045 1.764 1.761 1.779 -0.104 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
42 6.828 1.858 -0.044 1.765 1.759 1.773 -0.104 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
44 6.835 1.858 -0.045 1.764 1.762 1.781 -0.104 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.833 1.858 -0.045 1.766 1.762 1.776 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.829 1.858 -0.045 1.763 1.760 1.776 -0.104 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
55 6.833 1.856 -0.044 1.767 1.758 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.838 1.856 -0.045 1.770 1.763 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.845 1.857 -0.046 1.775 1.762 1.786 -0.109 -0.106 -0.111
0.009 0.007 0.007 0.009 0.006
58 6.838 1.856 -0.045 1.769 1.763 1.781 -0.106 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
59 6.846 1.857 -0.046 1.775 1.763 1.786 -0.109 -0.106 -0.111
0.009 0.007 0.007 0.009 0.006
60 6.838 1.856 -0.045 1.769 1.763 1.780 -0.106 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -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 1.859 -0.048 1.767 1.781 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 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.047 1.767 1.781 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 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.721 1.812 -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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.869 -0.051 1.764 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 1.815 -0.108 -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 -0.037 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 -0.084 -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 2.675 1.565 0.010 0.187 0.327 0.266 0.018 0.020 0.046
0.044 0.042 0.059 0.049 0.043
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 869 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
1.00370847 0.66181878 0.37415242 1 1 Zn
0.50581731 0.66025289 0.37345602 1 2 Zn
1.00277631 0.32846936 0.37391053 1 3 Zn
0.50809037 0.32791843 0.37733674 1 4 Zn
1.00207743 0.99397953 0.37400062 1 5 Zn
0.50528083 0.99599084 0.37317322 1 6 Zn
0.68696932 0.66022592 0.38198445 2 7 O
0.18636877 0.65364165 0.38478982 2 8 O
0.68967180 0.32818372 0.38115444 2 9 O
0.18549229 0.33557795 0.38643029 2 10 O
0.68709345 0.99568050 0.38186793 2 11 O
0.18280247 0.99796905 0.38251728 2 12 O
0.23728529 0.15997464 0.34947353 1 13 Zn
0.42972037 0.16602677 0.34797539 2 14 O
0.73538348 0.82806882 0.34980219 1 15 Zn
0.92991284 0.82711976 0.34691752 2 16 O
0.23521823 0.82911019 0.35067259 1 17 Zn
0.42843457 0.82657471 0.34777567 2 18 O
0.73816419 0.49447224 0.34876880 1 19 Zn
0.93528150 0.49353283 0.34717763 2 20 O
0.23663548 0.50897842 0.34220802 1 21 Zn
0.42718856 0.49068576 0.34819529 2 22 O
0.73769185 0.16122234 0.34874842 1 23 Zn
0.93502605 0.16428466 0.34744570 2 24 O
0.49427892 0.16161263 0.28394674 1 25 Zn
0.99457733 0.82818692 0.28386460 1 26 Zn
0.49409961 0.82829014 0.28417713 1 27 Zn
0.99021435 0.49456916 0.28285805 1 28 Zn
0.49465383 0.49418110 0.28325414 1 29 Zn
0.99426969 0.16122382 0.28339008 1 30 Zn
0.18558595 0.16473874 0.28494765 2 31 O
0.68490589 0.82792035 0.28415577 2 32 O
0.18599465 0.82688450 0.28527510 2 33 O
0.68539816 0.49496821 0.28368523 2 34 O
0.18258358 0.49330549 0.28088102 2 35 O
0.68581774 0.16113024 0.28368257 2 36 O
0.24331376 0.99491023 0.25155212 1 37 Zn
0.43481167 0.99438021 0.25160343 2 38 O
0.74368911 0.66217321 0.25064069 1 39 Zn
0.93525190 0.66241941 0.25130648 2 40 O
0.24412050 0.66388048 0.24917455 1 41 Zn
0.43525248 0.66154503 0.25178831 2 42 O
0.74371094 0.32779463 0.25075289 1 43 Zn
0.93508143 0.32722869 0.25116699 2 44 O
0.24465638 0.32591289 0.24895792 1 45 Zn
0.43562921 0.32803059 0.25127134 2 46 O
0.74367234 0.99414173 0.25080256 1 47 Zn
0.93568961 0.99448297 0.25149336 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.29936991 0.41248497 0.42654908 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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)
Dipole moment in unit cell = 0.0000 0.0000 1.1756 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000567 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.5700 -92230.5758 -92230.5841 0.0008 -3.4507
Dipole moment in unit cell = 0.0000 0.0000 1.4428 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000695 Ry/Bohr/e
siesta: 2 -92230.5715 -92230.5688 -92230.5772 0.0041 -3.4668
Dipole moment in unit cell = 0.0000 0.0000 1.2064 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e
siesta: 3 -92230.5698 -92230.5749 -92230.5832 0.0007 -3.4524
Dipole moment in unit cell = 0.0000 0.0000 1.2058 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e
siesta: 4 -92230.5698 -92230.5749 -92230.5832 0.0007 -3.4524
Dipole moment in unit cell = 0.0000 0.0000 1.2018 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000579 Ry/Bohr/e
siesta: 5 -92230.5699 -92230.5719 -92230.5803 0.0003 -3.4529
Dipole moment in unit cell = 0.0000 0.0000 1.1942 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000576 Ry/Bohr/e
siesta: E_KS(eV) = -92230.5716
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.629162 -4.322509 -1.065039
----------------------------------------
Max 1.383429
Res 0.358497 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.678666 constrained
Stress-tensor-Voigt (kbar): -28.45 -34.61 -25.09 0.09 -0.46 1.59
(Free)E + p*V (eV/cell) -92174.8233
Target enthalpy (eV/cell) -92230.5799
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.220 0.483 0.205 1.979 1.980 1.974 1.980 1.972 0.007
0.004 0.002 0.002 0.008 0.234 0.170 0.219
2 11.240 0.473 0.216 1.977 1.980 1.972 1.978 1.970 0.008
0.004 0.002 0.004 0.009 0.235 0.180 0.233
3 11.182 0.451 0.214 1.976 1.978 1.974 1.978 1.973 0.007
0.005 0.002 0.003 0.009 0.239 0.160 0.211
4 11.294 0.438 0.255 1.976 1.975 1.971 1.967 1.964 0.009
0.006 0.005 0.006 0.008 0.229 0.232 0.253
5 11.217 0.471 0.209 1.980 1.980 1.973 1.982 1.971 0.007
0.004 0.001 0.002 0.008 0.231 0.175 0.224
6 11.238 0.491 0.203 1.979 1.981 1.972 1.982 1.970 0.007
0.003 0.002 0.003 0.008 0.232 0.176 0.228
13 11.194 0.363 0.231 1.981 1.974 1.975 1.981 1.974 0.003
0.007 0.007 0.005 0.005 0.223 0.239 0.224
15 11.204 0.354 0.234 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.243 0.219
17 11.220 0.385 0.219 1.982 1.975 1.976 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.236 0.241 0.225
19 11.206 0.358 0.232 1.982 1.973 1.977 1.981 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.218
21 11.201 0.329 0.280 1.983 1.973 1.966 1.976 1.977 0.003
0.007 0.006 0.006 0.005 0.222 0.233 0.234
23 11.204 0.356 0.234 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.243 0.217
25 11.189 0.353 0.233 1.981 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.226 0.230
26 11.187 0.343 0.241 1.980 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.227 0.229
27 11.189 0.346 0.237 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 11.178 0.332 0.246 1.981 1.973 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.238 0.226 0.226
29 11.192 0.354 0.236 1.980 1.974 1.976 1.980 1.973 0.005
0.005 0.006 0.005 0.007 0.237 0.222 0.232
30 11.186 0.342 0.241 1.981 1.974 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.228
37 11.195 0.376 0.218 1.982 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.232 0.228
39 11.179 0.349 0.231 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.225
41 11.179 0.341 0.238 1.981 1.976 1.974 1.979 1.975 0.004
0.005 0.006 0.005 0.006 0.226 0.234 0.228
43 11.178 0.346 0.233 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.225
45 11.165 0.327 0.244 1.981 1.976 1.974 1.979 1.975 0.004
0.005 0.006 0.005 0.005 0.226 0.231 0.226
47 11.180 0.352 0.229 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.225
49 11.165 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 0.225
50 11.163 0.315 0.250 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
51 11.168 0.322 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.227
52 11.163 0.314 0.251 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.224
53 11.165 0.315 0.250 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.005 0.234 0.228 0.227
54 11.167 0.320 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
61 11.156 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
63 11.156 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 0.229
65 11.155 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.228 0.230
67 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 0.229 0.228 0.229
69 11.153 0.302 0.257 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.228 0.230
71 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 0.227 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 11.192 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 0.243 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 0.338 0.235 1.980 1.974 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 1.881 -0.045 1.707 1.862 1.644 -0.084 -0.137 -0.077
0.007 0.006 0.006 0.006 0.006
8 6.744 1.893 -0.048 1.702 1.781 1.662 -0.085 -0.113 -0.077
0.007 0.005 0.006 0.006 0.005
9 6.784 1.876 -0.044 1.707 1.850 1.660 -0.084 -0.132 -0.080
0.007 0.006 0.006 0.006 0.006
10 6.769 1.830 -0.030 1.767 1.765 1.693 -0.103 -0.101 -0.082
0.008 0.004 0.004 0.007 0.005
11 6.782 1.881 -0.046 1.705 1.865 1.645 -0.083 -0.139 -0.078
0.007 0.006 0.006 0.006 0.006
12 6.788 1.877 -0.045 1.688 1.877 1.665 -0.084 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.808 1.868 -0.048 1.743 1.740 1.779 -0.099 -0.102 -0.108
0.008 0.006 0.006 0.008 0.007
16 6.816 1.873 -0.051 1.735 1.736 1.798 -0.097 -0.099 -0.114
0.009 0.007 0.006 0.009 0.007
18 6.813 1.871 -0.050 1.735 1.747 1.786 -0.099 -0.102 -0.110
0.008 0.007 0.005 0.008 0.007
20 6.821 1.872 -0.051 1.735 1.734 1.807 -0.096 -0.100 -0.116
0.009 0.007 0.006 0.009 0.007
22 6.785 1.877 -0.052 1.743 1.727 1.759 -0.100 -0.100 -0.104
0.008 0.006 0.006 0.008 0.007
24 6.820 1.873 -0.051 1.730 1.737 1.807 -0.095 -0.100 -0.116
0.009 0.007 0.006 0.008 0.007
31 6.819 1.860 -0.045 1.778 1.735 1.773 -0.108 -0.103 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.821 1.860 -0.045 1.770 1.757 1.760 -0.105 -0.108 -0.104
0.008 0.007 0.006 0.008 0.006
33 6.814 1.860 -0.044 1.769 1.741 1.769 -0.106 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
34 6.822 1.861 -0.046 1.773 1.759 1.758 -0.106 -0.107 -0.104
0.008 0.007 0.006 0.008 0.006
35 6.829 1.860 -0.046 1.788 1.728 1.783 -0.112 -0.098 -0.110
0.008 0.006 0.006 0.008 0.006
36 6.823 1.860 -0.046 1.771 1.758 1.762 -0.105 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
38 6.827 1.858 -0.044 1.766 1.758 1.771 -0.105 -0.106 -0.106
0.008 0.007 0.006 0.008 0.006
40 6.833 1.858 -0.045 1.764 1.761 1.779 -0.104 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
42 6.828 1.858 -0.044 1.765 1.760 1.773 -0.104 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
44 6.835 1.858 -0.045 1.764 1.762 1.781 -0.104 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.833 1.858 -0.045 1.766 1.762 1.776 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.830 1.858 -0.045 1.763 1.760 1.776 -0.104 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
55 6.833 1.856 -0.044 1.767 1.758 1.782 -0.106 -0.106 -0.109
0.008 0.006 0.006 0.008 0.006
56 6.838 1.856 -0.045 1.770 1.763 1.780 -0.107 -0.107 -0.109
0.009 0.007 0.007 0.008 0.006
57 6.845 1.857 -0.046 1.775 1.762 1.786 -0.109 -0.106 -0.111
0.009 0.007 0.007 0.009 0.006
58 6.838 1.856 -0.045 1.769 1.763 1.781 -0.106 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
59 6.846 1.857 -0.046 1.775 1.763 1.786 -0.109 -0.106 -0.111
0.009 0.007 0.007 0.009 0.006
60 6.838 1.856 -0.045 1.769 1.763 1.780 -0.106 -0.107 -0.109
0.008 0.007 0.007 0.008 0.006
62 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -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 1.859 -0.048 1.767 1.781 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 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 1.859 -0.047 1.767 1.781 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 1.767 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -0.051 1.762 1.721 1.812 -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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -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 1.815 -0.108 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.037 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 -0.084 -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 2.675 1.566 0.010 0.187 0.327 0.266 0.018 0.020 0.046
0.044 0.042 0.059 0.049 0.043
mulliken: Qtot = 867.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0427
* Maximum dynamic memory allocated = 869 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
1.00583341 0.66170277 0.37423742 1 1 Zn
0.50605282 0.65982856 0.37371889 1 2 Zn
1.00007387 0.32847200 0.37406778 1 3 Zn
0.50729143 0.32702042 0.37783769 1 4 Zn
1.00305286 0.99384147 0.37397032 1 5 Zn
0.50589489 0.99530689 0.37340170 1 6 Zn
0.68708752 0.65885992 0.38320685 2 7 O
0.18837564 0.65048010 0.38641089 2 8 O
0.69111925 0.32793841 0.38258693 2 9 O
0.18988853 0.33803593 0.38738011 2 10 O
0.68723268 0.99618850 0.38311174 2 11 O
0.18412606 0.99672157 0.38420830 2 12 O
0.23742240 0.15969563 0.35025980 1 13 Zn
0.43055572 0.16520823 0.34962084 2 14 O
0.73432982 0.82737269 0.35059671 1 15 Zn
0.93295568 0.82662298 0.34829064 2 16 O
0.23485676 0.82834070 0.35239988 1 17 Zn
0.43005718 0.82713905 0.34911684 2 18 O
0.73746510 0.49464147 0.35041390 1 19 Zn
0.93623830 0.49505841 0.34786517 2 20 O
0.23449436 0.50902781 0.34217191 1 21 Zn
0.42760920 0.49207956 0.34884454 2 22 O
0.73674595 0.16139033 0.35037979 1 23 Zn
0.93549252 0.16218683 0.34824670 2 24 O
0.49443114 0.16147243 0.28403631 1 25 Zn
0.99447424 0.82798187 0.28325304 1 26 Zn
0.49437070 0.82785037 0.28377343 1 27 Zn
0.98874721 0.49450237 0.28284635 1 28 Zn
0.49479742 0.49390898 0.28373724 1 29 Zn
0.99424668 0.16098119 0.28315008 1 30 Zn
0.18660248 0.16418866 0.28589844 2 31 O
0.68567609 0.82789803 0.28509612 2 32 O
0.18690336 0.82618178 0.28648880 2 33 O
0.68622617 0.49485660 0.28452606 2 34 O
0.18260198 0.49421300 0.28104115 2 35 O
0.68608788 0.16090618 0.28452608 2 36 O
0.24346619 0.99477385 0.25226215 1 37 Zn
0.43536511 0.99475106 0.25222648 2 38 O
0.74362030 0.66194657 0.25144756 1 39 Zn
0.93636312 0.66260726 0.25175289 2 40 O
0.24466762 0.66386205 0.24945095 1 41 Zn
0.43600693 0.66114733 0.25230890 2 42 O
0.74352815 0.32769414 0.25138484 1 43 Zn
0.93603491 0.32654340 0.25159875 2 44 O
0.24513930 0.32568346 0.24938901 1 45 Zn
0.43641780 0.32753691 0.25185987 2 46 O
0.74408454 0.99384121 0.25162301 1 47 Zn
0.93719666 0.99431455 0.25205937 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.29451595 0.41378937 0.42604490 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 -0.6827 D
Electric field for dipole correction = 0.000000 0.000000 0.000329 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9114 -92230.2308 -92230.2392 0.1150 -3.5633
Dipole moment in unit cell = 0.0000 0.0000 15.2432 D
Electric field for dipole correction = -0.000000 -0.000000 -0.007347 Ry/Bohr/e
siesta: 2 -92254.0600 -92229.4365 -92229.4450 2.3532 -2.7450
Dipole moment in unit cell = -0.0000 -0.0000 -0.3543 D
Electric field for dipole correction = 0.000000 0.000000 0.000171 Ry/Bohr/e
siesta: 3 -92230.8633 -92230.2403 -92230.3731 0.1034 -3.5445
Dipole moment in unit cell = 0.0000 0.0000 1.0205 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000492 Ry/Bohr/e
siesta: 4 -92230.7594 -92230.2684 -92230.2768 0.0547 -3.5082
Dipole moment in unit cell = 0.0000 0.0000 0.9967 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e
siesta: 5 -92230.7568 -92230.2765 -92230.2846 0.0531 -3.5045
Dipole moment in unit cell = 0.0000 0.0000 0.8794 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000424 Ry/Bohr/e
siesta: 6 -92230.7452 -92230.4457 -92230.4538 0.0193 -3.4300
Dipole moment in unit cell = 0.0000 0.0000 1.0873 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000524 Ry/Bohr/e
siesta: 7 -92230.7437 -92230.4472 -92230.4555 0.0216 -3.4379
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: 8 -92230.7345 -92230.5669 -92230.5750 0.0094 -3.4623
Dipole moment in unit cell = 0.0000 0.0000 0.9909 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e
siesta: 9 -92230.7365 -92230.6251 -92230.6333 0.0066 -3.4710
Dipole moment in unit cell = 0.0000 0.0000 0.8575 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e
siesta: 10 -92230.7334 -92230.6855 -92230.6937 0.0036 -3.4717
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: 11 -92230.7334 -92230.6868 -92230.6951 0.0031 -3.4727
Dipole moment in unit cell = 0.0000 0.0000 0.8922 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e
siesta: 12 -92230.7328 -92230.7060 -92230.7142 0.0012 -3.4706
Dipole moment in unit cell = 0.0000 0.0000 0.9025 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e
siesta: 13 -92230.7327 -92230.7071 -92230.7153 0.0012 -3.4708
Dipole moment in unit cell = 0.0000 0.0000 0.9184 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e
siesta: 14 -92230.7326 -92230.7215 -92230.7296 0.0006 -3.4701
Dipole moment in unit cell = 0.0000 0.0000 0.9204 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e
siesta: 15 -92230.7326 -92230.7220 -92230.7302 0.0005 -3.4702
Dipole moment in unit cell = 0.0000 0.0000 0.9262 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e
siesta: 16 -92230.7326 -92230.7294 -92230.7376 0.0002 -3.4708
Dipole moment in unit cell = 0.0000 0.0000 0.9246 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7305
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.082857 -3.862126 -1.774373
----------------------------------------
Max 1.378244
Res 0.358937 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.838405 constrained
Stress-tensor-Voigt (kbar): -26.37 -36.48 -22.98 -0.33 -1.11 0.70
(Free)E + p*V (eV/cell) -92176.4545
Target enthalpy (eV/cell) -92230.7387
mulliken: Mulliken Atomic and Orbital Populations:
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 0.471 0.211 1.978 1.980 1.974 1.979 1.972 0.007
0.004 0.002 0.002 0.008 0.236 0.171 0.219
2 11.230 0.459 0.220 1.977 1.980 1.971 1.978 1.970 0.008
0.004 0.002 0.004 0.009 0.236 0.180 0.232
3 11.193 0.471 0.207 1.976 1.977 1.975 1.980 1.974 0.007
0.005 0.002 0.003 0.009 0.239 0.156 0.211
4 11.291 0.443 0.248 1.976 1.975 1.971 1.969 1.965 0.009
0.006 0.005 0.006 0.008 0.229 0.228 0.252
5 11.208 0.457 0.214 1.979 1.980 1.972 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.176 0.223
6 11.224 0.471 0.210 1.978 1.981 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.177 0.228
13 11.199 0.373 0.227 1.982 1.974 1.975 1.981 1.974 0.003
0.007 0.007 0.005 0.005 0.222 0.238 0.224
15 11.212 0.368 0.228 1.983 1.973 1.977 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.218
17 11.227 0.393 0.217 1.982 1.974 1.976 1.983 1.974 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.224
19 11.209 0.360 0.233 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.245 0.243 0.217
21 11.204 0.336 0.279 1.984 1.973 1.965 1.976 1.977 0.003
0.007 0.006 0.006 0.005 0.221 0.231 0.234
23 11.207 0.357 0.235 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.245 0.244 0.216
25 11.191 0.358 0.231 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.225 0.230
26 11.189 0.348 0.239 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
27 11.191 0.352 0.234 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 11.177 0.333 0.246 1.981 1.973 1.976 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
29 11.194 0.356 0.235 1.980 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.236 0.224 0.232
30 11.185 0.344 0.241 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.228
37 11.204 0.391 0.211 1.982 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.232 0.227
39 11.187 0.363 0.225 1.981 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.224
41 11.183 0.348 0.235 1.981 1.976 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.235 0.227
43 11.185 0.360 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 0.223
45 11.173 0.341 0.237 1.981 1.976 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.231 0.226
47 11.188 0.367 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
49 11.170 0.329 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
50 11.166 0.319 0.249 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.224
51 11.172 0.328 0.244 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.227
52 11.165 0.319 0.249 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.224
53 11.169 0.322 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.227
54 11.171 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 0.226
61 11.157 0.307 0.255 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
63 11.157 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 0.229 0.229
65 11.157 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
67 11.156 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
69 11.154 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
71 11.156 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 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 0.219
74 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
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 6.782 1.882 -0.046 1.704 1.859 1.650 -0.083 -0.137 -0.078
0.007 0.006 0.006 0.006 0.006
8 6.738 1.895 -0.049 1.702 1.765 1.665 -0.085 -0.108 -0.077
0.007 0.005 0.007 0.006 0.005
9 6.783 1.878 -0.045 1.703 1.852 1.661 -0.082 -0.133 -0.082
0.007 0.006 0.006 0.006 0.005
10 6.796 1.839 -0.037 1.773 1.780 1.719 -0.105 -0.108 -0.093
0.007 0.004 0.005 0.006 0.005
11 6.782 1.883 -0.046 1.702 1.862 1.650 -0.083 -0.138 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.784 1.880 -0.045 1.682 1.873 1.668 -0.083 -0.141 -0.080
0.007 0.006 0.006 0.006 0.005
14 6.810 1.868 -0.048 1.738 1.747 1.780 -0.097 -0.104 -0.109
0.008 0.006 0.006 0.008 0.007
16 6.813 1.873 -0.050 1.724 1.739 1.799 -0.093 -0.100 -0.114
0.009 0.007 0.006 0.008 0.007
18 6.811 1.871 -0.049 1.728 1.750 1.787 -0.096 -0.102 -0.111
0.008 0.006 0.005 0.008 0.007
20 6.820 1.873 -0.052 1.729 1.735 1.809 -0.094 -0.100 -0.117
0.009 0.007 0.006 0.009 0.007
22 6.784 1.876 -0.051 1.740 1.727 1.761 -0.099 -0.099 -0.105
0.008 0.006 0.006 0.008 0.007
24 6.817 1.873 -0.051 1.720 1.739 1.807 -0.092 -0.100 -0.116
0.009 0.007 0.006 0.008 0.007
31 6.816 1.861 -0.045 1.777 1.730 1.775 -0.107 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.821 1.861 -0.046 1.771 1.754 1.763 -0.105 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
33 6.806 1.860 -0.043 1.767 1.734 1.768 -0.105 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
34 6.818 1.862 -0.045 1.768 1.757 1.758 -0.104 -0.107 -0.104
0.008 0.007 0.006 0.008 0.006
35 6.828 1.860 -0.046 1.787 1.723 1.786 -0.111 -0.096 -0.111
0.008 0.006 0.006 0.008 0.006
36 6.819 1.861 -0.045 1.767 1.757 1.760 -0.104 -0.107 -0.104
0.008 0.007 0.006 0.008 0.006
38 6.826 1.859 -0.045 1.762 1.760 1.772 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
40 6.835 1.859 -0.046 1.759 1.764 1.783 -0.103 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
42 6.828 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
44 6.835 1.858 -0.046 1.759 1.763 1.784 -0.103 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
46 6.831 1.858 -0.045 1.764 1.762 1.775 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.832 1.859 -0.046 1.759 1.763 1.780 -0.102 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
55 6.829 1.857 -0.044 1.765 1.755 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.834 1.857 -0.045 1.768 1.761 1.777 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.843 1.857 -0.046 1.775 1.761 1.784 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.835 1.857 -0.045 1.768 1.761 1.778 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.843 1.857 -0.046 1.774 1.761 1.784 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.833 1.857 -0.045 1.768 1.761 1.776 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 1.859 -0.048 1.766 1.780 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 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -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 -0.108 -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 1.644 -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 -0.084 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.628 1.509 0.013 0.189 0.331 0.265 0.020 0.016 0.042
0.044 0.043 0.063 0.047 0.047
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 869 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (fractional):
1.00555325 0.66171807 0.37422622 1 1 Zn
0.50602177 0.65988450 0.37368423 1 2 Zn
1.00043016 0.32847165 0.37404705 1 3 Zn
0.50739677 0.32713881 0.37777164 1 4 Zn
1.00292426 0.99385967 0.37397432 1 5 Zn
0.50581393 0.99539707 0.37337158 1 6 Zn
0.68707194 0.65904002 0.38304569 2 7 O
0.18811105 0.65089693 0.38619716 2 8 O
0.69092841 0.32797075 0.38239807 2 9 O
0.18930891 0.33771186 0.38725489 2 10 O
0.68721433 0.99612152 0.38294775 2 11 O
0.18395155 0.99688604 0.38398535 2 12 O
0.23740433 0.15973242 0.35015614 1 13 Zn
0.43044559 0.16531615 0.34940390 2 14 O
0.73446874 0.82746447 0.35049196 1 15 Zn
0.93255450 0.82668848 0.34810960 2 16 O
0.23490442 0.82844215 0.35217214 1 17 Zn
0.42984325 0.82706465 0.34894002 2 18 O
0.73755727 0.49461915 0.35019700 1 19 Zn
0.93611215 0.49485727 0.34777452 2 20 O
0.23477666 0.50902130 0.34217667 1 21 Zn
0.42755374 0.49189580 0.34875894 2 22 O
0.73687066 0.16136818 0.35016470 1 23 Zn
0.93543102 0.16246341 0.34814109 2 24 O
0.49441107 0.16149092 0.28402450 1 25 Zn
0.99448783 0.82800890 0.28333367 1 26 Zn
0.49433496 0.82790835 0.28382666 1 27 Zn
0.98894065 0.49451118 0.28284790 1 28 Zn
0.49477849 0.49394486 0.28367354 1 29 Zn
0.99424972 0.16101318 0.28318172 1 30 Zn
0.18646846 0.16426118 0.28577308 2 31 O
0.68557455 0.82790097 0.28497214 2 32 O
0.18678356 0.82627443 0.28632879 2 33 O
0.68611700 0.49487132 0.28441520 2 34 O
0.18259955 0.49409335 0.28102004 2 35 O
0.68605226 0.16093572 0.28441487 2 36 O
0.24344609 0.99479183 0.25216854 1 37 Zn
0.43529214 0.99470217 0.25214434 2 38 O
0.74362937 0.66197645 0.25134117 1 39 Zn
0.93621661 0.66258250 0.25169404 2 40 O
0.24459549 0.66386448 0.24941451 1 41 Zn
0.43590746 0.66119977 0.25224027 2 42 O
0.74355225 0.32770739 0.25130152 1 43 Zn
0.93590920 0.32663375 0.25154182 2 44 O
0.24507563 0.32571371 0.24933217 1 45 Zn
0.43631383 0.32760200 0.25178227 2 46 O
0.74403019 0.99388083 0.25151484 1 47 Zn
0.93699797 0.99433675 0.25198474 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.29515591 0.41361739 0.42611138 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 1.1982 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000577 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.7392 -92230.7869 -92230.7951 0.0260 -3.4644
Dipole moment in unit cell = -0.0000 -0.0000 -1.2319 D
Electric field for dipole correction = 0.000000 0.000000 0.000594 Ry/Bohr/e
siesta: 2 -92230.9367 -92230.7121 -92230.7203 0.0529 -3.5550
Dipole moment in unit cell = 0.0000 0.0000 0.9090 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000438 Ry/Bohr/e
siesta: 3 -92230.7369 -92230.7807 -92230.7893 0.0225 -3.4610
Dipole moment in unit cell = 0.0000 0.0000 0.8994 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e
siesta: 4 -92230.7369 -92230.7797 -92230.7879 0.0220 -3.4615
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: 5 -92230.7380 -92230.7473 -92230.7556 0.0066 -3.4821
Dipole moment in unit cell = 0.0000 0.0000 0.8442 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e
siesta: 6 -92230.7377 -92230.7438 -92230.7520 0.0048 -3.4736
Dipole moment in unit cell = 0.0000 0.0000 0.9524 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e
siesta: 7 -92230.7363 -92230.7355 -92230.7438 0.0013 -3.4675
Dipole moment in unit cell = 0.0000 0.0000 0.9683 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e
siesta: 8 -92230.7362 -92230.7355 -92230.7437 0.0011 -3.4679
Dipole moment in unit cell = 0.0000 0.0000 0.9693 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e
siesta: 9 -92230.7360 -92230.7349 -92230.7431 0.0004 -3.4669
Dipole moment in unit cell = 0.0000 0.0000 0.9716 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e
siesta: E_KS(eV) = -92230.7350
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.142530 -3.925433 -1.725440
----------------------------------------
Max 1.378857
Res 0.353020 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.641748 constrained
Stress-tensor-Voigt (kbar): -26.65 -36.22 -23.24 -0.26 -1.01 0.83
(Free)E + p*V (eV/cell) -92176.2765
Target enthalpy (eV/cell) -92230.7432
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.214 0.473 0.210 1.978 1.980 1.974 1.980 1.972 0.007
0.004 0.002 0.002 0.008 0.236 0.170 0.219
2 11.231 0.461 0.220 1.977 1.980 1.971 1.978 1.970 0.008
0.004 0.002 0.004 0.009 0.236 0.180 0.232
3 11.191 0.469 0.208 1.976 1.977 1.975 1.979 1.974 0.007
0.005 0.002 0.003 0.009 0.239 0.156 0.211
4 11.291 0.442 0.249 1.976 1.975 1.971 1.969 1.965 0.009
0.006 0.005 0.006 0.008 0.229 0.228 0.252
5 11.209 0.459 0.213 1.979 1.980 1.972 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.176 0.223
6 11.226 0.473 0.209 1.979 1.981 1.971 1.982 1.970 0.007
0.003 0.002 0.002 0.008 0.233 0.177 0.228
13 11.198 0.372 0.228 1.982 1.974 1.975 1.981 1.974 0.003
0.007 0.007 0.005 0.005 0.222 0.238 0.224
15 11.211 0.367 0.229 1.983 1.973 1.977 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.218
17 11.226 0.392 0.217 1.982 1.975 1.976 1.983 1.974 0.003
0.006 0.007 0.004 0.005 0.237 0.240 0.224
19 11.209 0.359 0.233 1.982 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.245 0.243 0.217
21 11.204 0.335 0.280 1.984 1.973 1.965 1.976 1.977 0.003
0.007 0.006 0.006 0.005 0.221 0.232 0.234
23 11.207 0.357 0.235 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.244 0.243 0.216
25 11.191 0.357 0.231 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.225 0.230
26 11.189 0.347 0.239 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
27 11.191 0.352 0.234 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 11.177 0.333 0.246 1.981 1.973 1.976 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.225
29 11.193 0.356 0.235 1.980 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.006 0.236 0.223 0.232
30 11.185 0.344 0.241 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.228
37 11.203 0.389 0.212 1.982 1.976 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.232 0.227
39 11.186 0.361 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 0.224
41 11.183 0.347 0.235 1.981 1.976 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.235 0.227
43 11.184 0.359 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 0.223
45 11.172 0.339 0.238 1.981 1.976 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.231 0.226
47 11.187 0.365 0.223 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
49 11.169 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 0.227 0.226
50 11.165 0.319 0.249 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.224
51 11.172 0.327 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 0.227
52 11.165 0.318 0.249 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.224
53 11.168 0.321 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.227
54 11.170 0.325 0.246 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
61 11.157 0.307 0.255 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
63 11.157 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 0.229 0.229
65 11.157 0.307 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
67 11.156 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
69 11.154 0.303 0.257 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
71 11.156 0.307 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.230 0.227 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 0.219
74 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
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 0.243 0.220
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 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 6.782 1.882 -0.046 1.704 1.859 1.649 -0.083 -0.137 -0.077
0.007 0.006 0.006 0.006 0.006
8 6.739 1.894 -0.049 1.702 1.768 1.664 -0.085 -0.109 -0.077
0.007 0.005 0.007 0.006 0.005
9 6.783 1.878 -0.045 1.703 1.852 1.661 -0.082 -0.133 -0.082
0.007 0.006 0.006 0.006 0.005
10 6.792 1.838 -0.036 1.772 1.778 1.716 -0.105 -0.106 -0.092
0.008 0.004 0.005 0.006 0.005
11 6.782 1.882 -0.046 1.702 1.863 1.649 -0.083 -0.138 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.785 1.880 -0.045 1.682 1.873 1.667 -0.083 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.810 1.868 -0.048 1.739 1.746 1.779 -0.097 -0.104 -0.108
0.008 0.006 0.006 0.008 0.007
16 6.813 1.873 -0.050 1.725 1.738 1.799 -0.094 -0.100 -0.114
0.009 0.007 0.006 0.008 0.007
18 6.811 1.871 -0.050 1.729 1.750 1.786 -0.096 -0.102 -0.110
0.008 0.006 0.005 0.008 0.007
20 6.820 1.873 -0.052 1.730 1.735 1.809 -0.094 -0.100 -0.117
0.009 0.007 0.006 0.009 0.007
22 6.784 1.876 -0.051 1.740 1.727 1.760 -0.099 -0.100 -0.105
0.008 0.006 0.006 0.008 0.007
24 6.817 1.873 -0.051 1.722 1.738 1.807 -0.092 -0.100 -0.116
0.009 0.007 0.006 0.008 0.007
31 6.817 1.861 -0.045 1.777 1.731 1.775 -0.107 -0.102 -0.106
0.008 0.006 0.006 0.008 0.006
32 6.821 1.861 -0.046 1.771 1.755 1.762 -0.105 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
33 6.807 1.860 -0.043 1.767 1.735 1.768 -0.105 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
34 6.819 1.861 -0.045 1.769 1.757 1.758 -0.104 -0.107 -0.104
0.008 0.007 0.006 0.008 0.006
35 6.828 1.860 -0.046 1.787 1.724 1.785 -0.111 -0.096 -0.110
0.008 0.006 0.006 0.008 0.006
36 6.819 1.861 -0.045 1.768 1.757 1.760 -0.104 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
38 6.827 1.858 -0.045 1.763 1.760 1.772 -0.104 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
40 6.835 1.858 -0.046 1.760 1.763 1.783 -0.103 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
42 6.828 1.858 -0.045 1.762 1.761 1.774 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
44 6.835 1.858 -0.046 1.760 1.763 1.783 -0.103 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
46 6.832 1.858 -0.045 1.764 1.762 1.776 -0.104 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.832 1.859 -0.045 1.759 1.763 1.779 -0.102 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
55 6.830 1.857 -0.044 1.765 1.756 1.779 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.835 1.857 -0.045 1.769 1.761 1.778 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.843 1.857 -0.046 1.775 1.761 1.784 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.835 1.857 -0.045 1.768 1.762 1.779 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.843 1.857 -0.046 1.775 1.762 1.784 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.833 1.857 -0.045 1.768 1.761 1.777 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.842 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
64 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 1.859 -0.048 1.766 1.780 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 -0.048 1.766 1.781 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.869 -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 -0.108 -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 -0.037 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 -0.037 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 -0.038 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 2.635 1.517 0.012 0.188 0.330 0.265 0.019 0.016 0.043
0.044 0.043 0.062 0.048 0.046
mulliken: Qtot = 867.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0371
* Maximum dynamic memory allocated = 870 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
1.00663498 0.66264709 0.37439071 1 1 Zn
0.50631575 0.66057786 0.37397024 1 2 Zn
0.99929067 0.32834279 0.37425058 1 3 Zn
0.50820055 0.32837111 0.37856250 1 4 Zn
1.00515420 0.99355715 0.37395008 1 5 Zn
0.50647475 0.99434273 0.37372924 1 6 Zn
0.68655045 0.65977353 0.38412967 2 7 O
0.19061878 0.64869088 0.38754166 2 8 O
0.69089419 0.32818523 0.38380661 2 9 O
0.18706578 0.33729632 0.38651424 2 10 O
0.68679525 0.99497997 0.38396564 2 11 O
0.18561441 0.99677865 0.38533705 2 12 O
0.23725438 0.15850414 0.35078511 1 13 Zn
0.43050526 0.16345338 0.35028308 2 14 O
0.73634128 0.82756480 0.35167498 1 15 Zn
0.93345057 0.82603296 0.34948165 2 16 O
0.23658749 0.82674331 0.35430737 1 17 Zn
0.43005987 0.82769836 0.35002264 2 18 O
0.73664445 0.49498256 0.35099434 1 19 Zn
0.93533416 0.49589389 0.34873336 2 20 O
0.23510902 0.50882849 0.34232741 1 21 Zn
0.42678276 0.49310233 0.34922963 2 22 O
0.73612155 0.16102161 0.35093264 1 23 Zn
0.93454931 0.16135187 0.34907029 2 24 O
0.49482838 0.16155902 0.28372992 1 25 Zn
0.99513812 0.82798059 0.28286400 1 26 Zn
0.49423749 0.82813423 0.28323613 1 27 Zn
0.98692002 0.49471088 0.28241168 1 28 Zn
0.49522540 0.49403719 0.28339299 1 29 Zn
0.99463323 0.16111673 0.28273671 1 30 Zn
0.18733530 0.16406553 0.28677305 2 31 O
0.68655040 0.82798312 0.28578787 2 32 O
0.18774679 0.82575007 0.28725141 2 33 O
0.68736341 0.49486218 0.28548450 2 34 O
0.18199143 0.49457016 0.28112222 2 35 O
0.68659051 0.16094429 0.28546547 2 36 O
0.24345904 0.99410646 0.25194984 1 37 Zn
0.43508292 0.99532372 0.25254888 2 38 O
0.74358979 0.66175173 0.25191131 1 39 Zn
0.93565683 0.66231547 0.25187218 2 40 O
0.24459432 0.66421980 0.24984298 1 41 Zn
0.43588578 0.66053974 0.25244619 2 42 O
0.74332120 0.32764303 0.25175054 1 43 Zn
0.93559467 0.32659807 0.25189541 2 44 O
0.24493510 0.32605622 0.24972624 1 45 Zn
0.43617323 0.32756084 0.25234957 2 46 O
0.74418788 0.99447678 0.25187112 1 47 Zn
0.93690971 0.99457391 0.25217853 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.29432223 0.41831033 0.42691730 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 -0.4055 D
Electric field for dipole correction = 0.000000 0.000000 0.000195 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9417 -92230.1812 -92230.1894 0.0415 -3.5508
Dipole moment in unit cell = 0.0000 0.0000 11.6216 D
Electric field for dipole correction = -0.000000 -0.000000 -0.005601 Ry/Bohr/e
siesta: 2 -92241.1472 -92230.0818 -92230.0903 1.3796 -3.2219
Dipole moment in unit cell = 0.0000 0.0000 0.0172 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000008 Ry/Bohr/e
siesta: 3 -92230.8975 -92230.2079 -92230.3807 0.0342 -3.5302
Dipole moment in unit cell = 0.0000 0.0000 0.9585 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000462 Ry/Bohr/e
siesta: 4 -92230.8549 -92230.2651 -92230.2735 0.0366 -3.5100
Dipole moment in unit cell = 0.0000 0.0000 0.9289 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e
siesta: 5 -92230.8529 -92230.2765 -92230.2847 0.0355 -3.5070
Dipole moment in unit cell = 0.0000 0.0000 0.7058 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000340 Ry/Bohr/e
siesta: 6 -92230.8483 -92230.5129 -92230.5211 0.0184 -3.4544
Dipole moment in unit cell = 0.0000 0.0000 0.9645 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 7 -92230.8483 -92230.5329 -92230.5412 0.0203 -3.4622
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: 8 -92230.8418 -92230.7240 -92230.7322 0.0042 -3.4846
Dipole moment in unit cell = 0.0000 0.0000 0.7779 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000375 Ry/Bohr/e
siesta: 9 -92230.8418 -92230.7322 -92230.7405 0.0054 -3.4851
Dipole moment in unit cell = 0.0000 0.0000 0.7484 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e
siesta: 10 -92230.8395 -92230.8076 -92230.8158 0.0028 -3.4841
Dipole moment in unit cell = 0.0000 0.0000 0.7501 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e
siesta: 11 -92230.8395 -92230.8095 -92230.8177 0.0023 -3.4843
Dipole moment in unit cell = 0.0000 0.0000 0.7591 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e
siesta: 12 -92230.8392 -92230.8214 -92230.8297 0.0008 -3.4831
Dipole moment in unit cell = 0.0000 0.0000 0.7639 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000368 Ry/Bohr/e
siesta: 13 -92230.8392 -92230.8237 -92230.8320 0.0007 -3.4834
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: 14 -92230.8392 -92230.8324 -92230.8407 0.0004 -3.4831
Dipole moment in unit cell = 0.0000 0.0000 0.7673 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8345
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.969268 -3.940101 -0.803792
----------------------------------------
Max 1.374518
Res 0.355010 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.455863 constrained
Stress-tensor-Voigt (kbar): -26.27 -36.28 -20.23 0.02 -0.72 0.57
(Free)E + p*V (eV/cell) -92178.4896
Target enthalpy (eV/cell) -92230.8427
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.209 0.467 0.212 1.977 1.979 1.973 1.979 1.973 0.007
0.004 0.002 0.002 0.008 0.237 0.170 0.218
2 11.229 0.454 0.223 1.977 1.980 1.971 1.978 1.970 0.008
0.004 0.002 0.004 0.009 0.236 0.181 0.232
3 11.183 0.457 0.210 1.976 1.978 1.974 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.238 0.157 0.212
4 11.294 0.451 0.244 1.977 1.976 1.972 1.969 1.965 0.009
0.006 0.005 0.006 0.008 0.230 0.226 0.251
5 11.206 0.452 0.217 1.979 1.980 1.972 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.177 0.223
6 11.215 0.458 0.214 1.978 1.981 1.970 1.981 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.179 0.227
13 11.193 0.365 0.229 1.982 1.974 1.974 1.981 1.974 0.003
0.007 0.007 0.005 0.005 0.223 0.237 0.224
15 11.210 0.366 0.228 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.218
17 11.229 0.395 0.216 1.982 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.240 0.226
19 11.210 0.360 0.233 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.245 0.243 0.219
21 11.200 0.333 0.279 1.984 1.973 1.965 1.976 1.977 0.003
0.007 0.006 0.006 0.005 0.222 0.230 0.234
23 11.207 0.359 0.232 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.244 0.242 0.217
25 11.190 0.360 0.230 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.228
26 11.197 0.362 0.232 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.225 0.230
27 11.196 0.364 0.228 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.226 0.230
28 11.178 0.337 0.244 1.981 1.973 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.225 0.224
29 11.195 0.360 0.234 1.980 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.007 0.236 0.223 0.231
30 11.190 0.353 0.237 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.228
37 11.209 0.399 0.207 1.982 1.976 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.227
39 11.191 0.368 0.222 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.231 0.231 0.223
41 11.188 0.353 0.233 1.981 1.976 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.235 0.227
43 11.190 0.367 0.223 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.223
45 11.177 0.348 0.234 1.981 1.976 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.231 0.226
47 11.193 0.375 0.219 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
49 11.174 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 0.226 0.226
50 11.168 0.322 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.225
51 11.175 0.331 0.243 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.226 0.228
52 11.168 0.323 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.225
53 11.173 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 0.227 0.227
54 11.173 0.328 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.227 0.226
61 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
63 11.158 0.311 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 11.158 0.309 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
67 11.157 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
69 11.155 0.305 0.256 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
71 11.157 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
74 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
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 0.220
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 0.243 0.219
78 11.194 0.339 0.235 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
85 11.211 0.483 0.191 1.981 1.977 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 0.223 0.169 0.229
91 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 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
95 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.882 -0.046 1.705 1.856 1.649 -0.084 -0.137 -0.077
0.007 0.006 0.006 0.006 0.006
8 6.732 1.893 -0.048 1.699 1.757 1.668 -0.084 -0.105 -0.078
0.007 0.005 0.007 0.006 0.005
9 6.780 1.881 -0.046 1.704 1.848 1.657 -0.083 -0.132 -0.081
0.007 0.006 0.006 0.006 0.005
10 6.772 1.833 -0.031 1.767 1.765 1.701 -0.103 -0.101 -0.086
0.008 0.004 0.004 0.006 0.005
11 6.784 1.882 -0.046 1.702 1.861 1.653 -0.084 -0.139 -0.078
0.007 0.006 0.006 0.007 0.005
12 6.784 1.882 -0.046 1.682 1.871 1.667 -0.083 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.803 1.867 -0.046 1.733 1.745 1.776 -0.095 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
16 6.814 1.872 -0.050 1.721 1.746 1.795 -0.091 -0.102 -0.113
0.009 0.006 0.005 0.008 0.007
18 6.814 1.870 -0.049 1.728 1.756 1.784 -0.095 -0.105 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.816 1.872 -0.050 1.725 1.737 1.806 -0.093 -0.100 -0.116
0.008 0.007 0.005 0.008 0.007
22 6.781 1.876 -0.050 1.739 1.726 1.757 -0.099 -0.099 -0.104
0.008 0.006 0.006 0.008 0.007
24 6.814 1.872 -0.050 1.716 1.743 1.803 -0.090 -0.101 -0.115
0.009 0.007 0.005 0.008 0.007
31 6.813 1.862 -0.045 1.777 1.728 1.771 -0.107 -0.101 -0.106
0.007 0.006 0.006 0.008 0.006
32 6.814 1.862 -0.045 1.766 1.752 1.759 -0.104 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
33 6.798 1.861 -0.042 1.764 1.731 1.761 -0.104 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.818 1.863 -0.046 1.769 1.754 1.760 -0.104 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
35 6.826 1.860 -0.046 1.785 1.725 1.785 -0.110 -0.096 -0.111
0.008 0.006 0.006 0.008 0.006
36 6.818 1.862 -0.046 1.768 1.754 1.762 -0.104 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
38 6.828 1.859 -0.045 1.760 1.764 1.773 -0.103 -0.108 -0.107
0.008 0.007 0.006 0.008 0.006
40 6.837 1.859 -0.047 1.758 1.767 1.785 -0.102 -0.108 -0.110
0.008 0.007 0.006 0.008 0.006
42 6.829 1.859 -0.045 1.759 1.764 1.775 -0.103 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.837 1.859 -0.047 1.757 1.766 1.785 -0.102 -0.108 -0.111
0.008 0.007 0.006 0.008 0.006
46 6.832 1.859 -0.046 1.761 1.765 1.775 -0.103 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.832 1.859 -0.046 1.757 1.765 1.780 -0.102 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
55 6.829 1.857 -0.045 1.767 1.753 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.831 1.857 -0.045 1.767 1.759 1.776 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.840 1.857 -0.046 1.773 1.760 1.782 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.759 1.777 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.841 1.857 -0.046 1.774 1.761 1.782 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.831 1.857 -0.045 1.767 1.759 1.775 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.859 -0.048 1.765 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.841 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
68 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
70 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -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 -0.052 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 -0.051 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 1.720 1.814 -0.108 -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 1.874 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 1.874 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 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.874 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 1.549 0.010 0.190 0.328 0.264 0.019 0.018 0.041
0.044 0.043 0.060 0.048 0.046
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 871 MB
siesta: ==============================
Begin CG move = 18
==============================
outcoor: Atomic coordinates (fractional):
1.00660171 0.66261852 0.37438565 1 1 Zn
0.50630671 0.66055654 0.37396144 1 2 Zn
0.99932571 0.32834675 0.37424432 1 3 Zn
0.50817583 0.32833321 0.37853818 1 4 Zn
1.00508562 0.99356645 0.37395082 1 5 Zn
0.50645442 0.99437516 0.37371824 1 6 Zn
0.68656648 0.65975098 0.38409633 2 7 O
0.19054165 0.64875873 0.38750031 2 8 O
0.69089524 0.32817863 0.38376329 2 9 O
0.18713477 0.33730910 0.38653702 2 10 O
0.68680814 0.99501508 0.38393433 2 11 O
0.18556327 0.99678195 0.38529548 2 12 O
0.23725900 0.15854192 0.35076577 1 13 Zn
0.43050342 0.16351067 0.35025604 2 14 O
0.73628369 0.82756171 0.35163860 1 15 Zn
0.93342301 0.82605312 0.34943945 2 16 O
0.23653573 0.82679555 0.35424170 1 17 Zn
0.43005320 0.82767887 0.34998934 2 18 O
0.73667252 0.49497139 0.35096982 1 19 Zn
0.93535809 0.49586201 0.34870387 2 20 O
0.23509879 0.50883442 0.34232278 1 21 Zn
0.42680648 0.49306522 0.34921515 2 22 O
0.73614459 0.16103227 0.35090902 1 23 Zn
0.93457643 0.16138606 0.34904171 2 24 O
0.49481555 0.16155692 0.28373898 1 25 Zn
0.99511812 0.82798146 0.28287844 1 26 Zn
0.49424049 0.82812729 0.28325430 1 27 Zn
0.98698217 0.49470474 0.28242510 1 28 Zn
0.49521165 0.49403435 0.28340162 1 29 Zn
0.99462143 0.16111354 0.28275039 1 30 Zn
0.18730864 0.16407154 0.28674229 2 31 O
0.68652039 0.82798059 0.28576278 2 32 O
0.18771717 0.82576620 0.28722304 2 33 O
0.68732508 0.49486246 0.28545161 2 34 O
0.18201013 0.49455550 0.28111908 2 35 O
0.68657396 0.16094403 0.28543316 2 36 O
0.24345864 0.99412754 0.25195656 1 37 Zn
0.43508935 0.99530461 0.25253644 2 38 O
0.74359101 0.66175864 0.25189378 1 39 Zn
0.93567404 0.66232368 0.25186670 2 40 O
0.24459436 0.66420888 0.24982980 1 41 Zn
0.43588644 0.66056004 0.25243986 2 42 O
0.74332830 0.32764501 0.25173673 1 43 Zn
0.93560434 0.32659917 0.25188453 2 44 O
0.24493942 0.32604569 0.24971412 1 45 Zn
0.43617756 0.32756210 0.25233212 2 46 O
0.74418303 0.99445845 0.25186016 1 47 Zn
0.93691243 0.99456662 0.25217257 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.29434787 0.41816600 0.42689251 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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)
Dipole moment in unit cell = 0.0000 0.0000 0.8127 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.8392 -92230.8529 -92230.8611 0.0014 -3.4817
Dipole moment in unit cell = 0.0000 0.0000 0.4316 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e
siesta: 2 -92230.8449 -92230.8393 -92230.8475 0.0075 -3.4854
Dipole moment in unit cell = 0.0000 0.0000 0.7695 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e
siesta: 3 -92230.8393 -92230.8513 -92230.8596 0.0010 -3.4818
Dipole moment in unit cell = 0.0000 0.0000 0.7680 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e
siesta: 4 -92230.8393 -92230.8507 -92230.8589 0.0010 -3.4821
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: 5 -92230.8392 -92230.8463 -92230.8545 0.0007 -3.4836
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: 6 -92230.8393 -92230.8412 -92230.8494 0.0001 -3.4828
Dipole moment in unit cell = 0.0000 0.0000 0.7768 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000374 Ry/Bohr/e
siesta: E_KS(eV) = -92230.8408
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.999616 -3.939513 -0.854549
----------------------------------------
Max 1.375043
Res 0.354210 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.443332 constrained
Stress-tensor-Voigt (kbar): -26.27 -36.28 -20.32 0.01 -0.72 0.58
(Free)E + p*V (eV/cell) -92178.4342
Target enthalpy (eV/cell) -92230.8490
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.209 0.467 0.212 1.977 1.979 1.973 1.979 1.973 0.007
0.004 0.002 0.002 0.008 0.237 0.170 0.218
2 11.229 0.454 0.223 1.977 1.980 1.971 1.978 1.970 0.008
0.004 0.002 0.004 0.009 0.236 0.181 0.232
3 11.183 0.457 0.210 1.976 1.978 1.974 1.980 1.973 0.007
0.005 0.002 0.003 0.009 0.238 0.157 0.212
4 11.294 0.451 0.244 1.977 1.976 1.972 1.969 1.965 0.009
0.006 0.005 0.006 0.008 0.230 0.226 0.251
5 11.206 0.452 0.217 1.979 1.980 1.972 1.981 1.971 0.007
0.004 0.002 0.002 0.008 0.232 0.177 0.223
6 11.216 0.458 0.214 1.978 1.981 1.970 1.981 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.179 0.227
13 11.193 0.365 0.229 1.982 1.974 1.974 1.981 1.974 0.003
0.007 0.007 0.005 0.005 0.223 0.238 0.224
15 11.210 0.366 0.228 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.218
17 11.229 0.395 0.216 1.982 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.005 0.236 0.240 0.226
19 11.210 0.360 0.233 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.245 0.243 0.219
21 11.200 0.333 0.279 1.984 1.973 1.965 1.976 1.977 0.003
0.007 0.006 0.006 0.005 0.222 0.230 0.234
23 11.207 0.359 0.232 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.244 0.242 0.217
25 11.190 0.360 0.230 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.228
26 11.196 0.362 0.232 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.225 0.230
27 11.196 0.364 0.229 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.226 0.230
28 11.178 0.337 0.244 1.981 1.973 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.225 0.224
29 11.194 0.360 0.234 1.980 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.007 0.236 0.223 0.231
30 11.190 0.352 0.237 1.980 1.974 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.228
37 11.209 0.399 0.207 1.982 1.976 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.232 0.227
39 11.191 0.368 0.222 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.231 0.231 0.223
41 11.187 0.353 0.233 1.981 1.976 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.235 0.227
43 11.190 0.367 0.223 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.223
45 11.177 0.348 0.234 1.981 1.976 1.975 1.979 1.975 0.004
0.006 0.006 0.005 0.006 0.226 0.231 0.226
47 11.192 0.375 0.219 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
49 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 0.226 0.226
50 11.167 0.322 0.248 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.225
51 11.174 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 0.226 0.228
52 11.168 0.322 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.226 0.225
53 11.173 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 0.227 0.227
54 11.172 0.328 0.245 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.236 0.227 0.226
61 11.158 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
63 11.158 0.311 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 11.158 0.309 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
67 11.157 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
69 11.155 0.305 0.256 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
71 11.157 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
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
74 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
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 0.220
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 0.243 0.219
78 11.194 0.339 0.235 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
85 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.482 0.190 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 0.223 0.169 0.229
91 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 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
95 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.882 -0.046 1.705 1.856 1.649 -0.084 -0.137 -0.077
0.007 0.006 0.006 0.006 0.006
8 6.732 1.894 -0.048 1.699 1.757 1.668 -0.084 -0.105 -0.078
0.007 0.005 0.007 0.006 0.005
9 6.780 1.881 -0.046 1.704 1.848 1.657 -0.083 -0.132 -0.081
0.007 0.006 0.006 0.006 0.005
10 6.772 1.833 -0.031 1.767 1.765 1.701 -0.103 -0.101 -0.086
0.008 0.004 0.004 0.006 0.005
11 6.784 1.882 -0.046 1.702 1.861 1.653 -0.084 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.784 1.882 -0.046 1.682 1.871 1.667 -0.083 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.803 1.867 -0.046 1.733 1.745 1.776 -0.095 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
16 6.814 1.872 -0.050 1.721 1.746 1.795 -0.091 -0.102 -0.113
0.009 0.006 0.005 0.008 0.007
18 6.814 1.870 -0.049 1.728 1.755 1.784 -0.095 -0.105 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.817 1.872 -0.050 1.725 1.737 1.807 -0.093 -0.100 -0.116
0.008 0.007 0.005 0.008 0.007
22 6.781 1.876 -0.050 1.739 1.726 1.757 -0.099 -0.099 -0.104
0.008 0.006 0.006 0.008 0.007
24 6.814 1.872 -0.050 1.716 1.743 1.803 -0.090 -0.101 -0.115
0.009 0.007 0.005 0.008 0.007
31 6.813 1.862 -0.045 1.777 1.728 1.772 -0.107 -0.101 -0.106
0.007 0.006 0.006 0.008 0.006
32 6.814 1.862 -0.045 1.766 1.753 1.759 -0.104 -0.107 -0.104
0.008 0.006 0.006 0.008 0.006
33 6.798 1.861 -0.042 1.764 1.731 1.761 -0.104 -0.103 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.818 1.863 -0.046 1.769 1.754 1.760 -0.104 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
35 6.826 1.860 -0.046 1.785 1.725 1.785 -0.110 -0.096 -0.111
0.008 0.006 0.006 0.008 0.006
36 6.818 1.862 -0.046 1.768 1.754 1.762 -0.104 -0.107 -0.105
0.008 0.007 0.006 0.008 0.006
38 6.829 1.859 -0.045 1.760 1.764 1.773 -0.103 -0.108 -0.107
0.008 0.007 0.006 0.008 0.006
40 6.837 1.859 -0.047 1.758 1.767 1.785 -0.102 -0.108 -0.110
0.008 0.007 0.006 0.008 0.006
42 6.829 1.859 -0.045 1.759 1.764 1.775 -0.103 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
44 6.837 1.859 -0.046 1.757 1.766 1.785 -0.102 -0.108 -0.111
0.008 0.007 0.006 0.008 0.006
46 6.832 1.859 -0.046 1.761 1.765 1.775 -0.103 -0.108 -0.108
0.008 0.007 0.006 0.008 0.006
48 6.833 1.859 -0.046 1.757 1.765 1.780 -0.102 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
55 6.829 1.857 -0.045 1.767 1.753 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.767 1.760 1.776 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
57 6.840 1.857 -0.046 1.773 1.760 1.782 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.759 1.777 -0.105 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.841 1.857 -0.046 1.774 1.761 1.782 -0.108 -0.106 -0.110
0.009 0.007 0.007 0.008 0.006
60 6.831 1.857 -0.045 1.767 1.760 1.775 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.859 -0.048 1.765 1.780 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.841 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
68 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
70 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -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 -0.052 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 -0.051 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 1.720 1.814 -0.108 -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 1.874 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 1.874 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 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -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 1.548 0.010 0.190 0.328 0.264 0.019 0.018 0.041
0.044 0.043 0.060 0.048 0.046
mulliken: Qtot = 867.000
cgvc: Finished line minimization 7. Mean atomic displacement = 0.0360
* Maximum dynamic memory allocated = 871 MB
siesta: ==============================
Begin CG move = 19
==============================
outcoor: Atomic coordinates (fractional):
1.00844756 0.66167495 0.37499436 1 1 Zn
0.50646448 0.66145823 0.37424832 1 2 Zn
0.99776991 0.32826616 0.37443004 1 3 Zn
0.50827654 0.32887885 0.37962872 1 4 Zn
1.00718679 0.99389840 0.37407291 1 5 Zn
0.50675888 0.99456351 0.37413695 1 6 Zn
0.68615171 0.66093822 0.38500171 2 7 O
0.19239842 0.64649618 0.38876460 2 8 O
0.69076745 0.32839467 0.38502561 2 9 O
0.18525418 0.33800011 0.38619629 2 10 O
0.68701159 0.99405567 0.38478787 2 11 O
0.18691633 0.99643615 0.38656650 2 12 O
0.23766554 0.15741583 0.35197209 1 13 Zn
0.43113941 0.16306246 0.35065948 2 14 O
0.73771345 0.82787402 0.35358149 1 15 Zn
0.93326896 0.82637065 0.34991804 2 16 O
0.23775842 0.82609369 0.35626573 1 17 Zn
0.42954196 0.82739566 0.35021099 2 18 O
0.73599902 0.49535764 0.35237452 1 19 Zn
0.93397332 0.49663554 0.34929884 2 20 O
0.23573533 0.50774980 0.34237311 1 21 Zn
0.42653711 0.49333691 0.34945543 2 22 O
0.73572517 0.16049184 0.35227416 1 23 Zn
0.93326620 0.16089819 0.34946704 2 24 O
0.49497612 0.16172933 0.28398092 1 25 Zn
0.99601062 0.82791540 0.28353768 1 26 Zn
0.49460536 0.82833593 0.28348680 1 27 Zn
0.98512267 0.49473064 0.28296122 1 28 Zn
0.49582463 0.49417380 0.28332576 1 29 Zn
0.99557401 0.16134894 0.28338348 1 30 Zn
0.18755510 0.16368726 0.28708362 2 31 O
0.68710586 0.82828973 0.28652818 2 32 O
0.18839951 0.82587223 0.28816115 2 33 O
0.68817420 0.49467774 0.28643520 2 34 O
0.18040341 0.49477057 0.28126152 2 35 O
0.68713651 0.16123454 0.28636301 2 36 O
0.24295795 0.99380539 0.25182068 1 37 Zn
0.43453023 0.99567592 0.25240623 2 38 O
0.74291821 0.66206498 0.25180098 1 39 Zn
0.93430082 0.66277610 0.25164830 2 40 O
0.24394378 0.66470723 0.25045727 1 41 Zn
0.43556152 0.66033483 0.25228236 2 42 O
0.74270381 0.32747772 0.25176295 1 43 Zn
0.93438447 0.32657793 0.25181141 2 44 O
0.24416897 0.32629297 0.25032042 1 45 Zn
0.43562327 0.32795859 0.25242131 2 46 O
0.74347426 0.99487060 0.25174625 1 47 Zn
0.93604259 0.99467284 0.25200294 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.29198939 0.42337250 0.42707253 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 1.4173 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000683 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9859 -92230.3058 -92230.3140 0.0273 -3.5179
Dipole moment in unit cell = -0.0000 -0.0000 -5.0645 D
Electric field for dipole correction = 0.000000 0.000000 0.002441 Ry/Bohr/e
siesta: 2 -92232.1987 -92230.7463 -92230.7543 0.0814 -3.9863
Dipole moment in unit cell = 0.0000 0.0000 0.4142 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e
siesta: 3 -92230.9649 -92230.4147 -92230.4234 0.0223 -3.4842
Dipole moment in unit cell = 0.0000 0.0000 0.5482 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000264 Ry/Bohr/e
siesta: 4 -92230.9622 -92230.4070 -92230.4154 0.0227 -3.4857
Dipole moment in unit cell = 0.0000 0.0000 0.0611 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000029 Ry/Bohr/e
siesta: 5 -92230.9774 -92230.5987 -92230.6070 0.0152 -3.4826
Dipole moment in unit cell = 0.0000 0.0000 0.8907 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e
siesta: 6 -92230.9607 -92230.7658 -92230.7742 0.0176 -3.4854
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: 7 -92230.9566 -92230.8081 -92230.8163 0.0119 -3.4856
Dipole moment in unit cell = 0.0000 0.0000 0.7949 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000383 Ry/Bohr/e
siesta: 8 -92230.9534 -92230.9047 -92230.9129 0.0048 -3.4914
Dipole moment in unit cell = 0.0000 0.0000 0.8313 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e
siesta: 9 -92230.9519 -92230.9282 -92230.9364 0.0022 -3.4889
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: 10 -92230.9518 -92230.9433 -92230.9515 0.0015 -3.4869
Dipole moment in unit cell = 0.0000 0.0000 0.7972 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e
siesta: 11 -92230.9517 -92230.9461 -92230.9543 0.0010 -3.4887
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: 12 -92230.9516 -92230.9464 -92230.9546 0.0006 -3.4893
Dipole moment in unit cell = 0.0000 0.0000 0.8002 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 13 -92230.9515 -92230.9489 -92230.9571 0.0002 -3.4885
Dipole moment in unit cell = 0.0000 0.0000 0.7993 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9490
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.769766 -4.148629 -1.319208
----------------------------------------
Max 1.379709
Res 0.352253 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.377935 constrained
Stress-tensor-Voigt (kbar): -25.86 -34.63 -18.40 0.00 -0.65 1.14
(Free)E + p*V (eV/cell) -92181.0577
Target enthalpy (eV/cell) -92230.9572
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.217 0.478 0.209 1.977 1.980 1.974 1.979 1.973 0.007
0.004 0.002 0.003 0.008 0.238 0.169 0.217
2 11.229 0.452 0.225 1.977 1.980 1.971 1.977 1.970 0.008
0.004 0.002 0.004 0.009 0.237 0.182 0.232
3 11.185 0.458 0.211 1.976 1.978 1.974 1.981 1.973 0.007
0.005 0.002 0.003 0.009 0.238 0.158 0.213
4 11.298 0.462 0.238 1.977 1.976 1.972 1.969 1.965 0.009
0.006 0.005 0.006 0.008 0.229 0.224 0.250
5 11.211 0.456 0.217 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.178 0.222
6 11.216 0.459 0.214 1.978 1.981 1.971 1.981 1.970 0.007
0.003 0.002 0.003 0.008 0.234 0.179 0.227
13 11.196 0.371 0.226 1.982 1.974 1.975 1.982 1.974 0.003
0.007 0.007 0.005 0.005 0.223 0.237 0.225
15 11.204 0.360 0.231 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.241 0.242 0.217
17 11.229 0.397 0.216 1.982 1.975 1.977 1.983 1.972 0.003
0.006 0.007 0.004 0.006 0.235 0.240 0.226
19 11.207 0.359 0.233 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.244 0.243 0.218
21 11.200 0.334 0.279 1.984 1.974 1.965 1.976 1.977 0.003
0.007 0.006 0.006 0.005 0.222 0.228 0.235
23 11.203 0.358 0.233 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.216
25 11.195 0.370 0.224 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.233 0.225 0.228
26 11.206 0.377 0.224 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.225 0.230
27 11.202 0.375 0.223 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.225 0.231
28 11.182 0.347 0.238 1.981 1.973 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.236 0.225 0.223
29 11.200 0.368 0.230 1.980 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.007 0.236 0.223 0.232
30 11.198 0.365 0.231 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.228
37 11.211 0.404 0.204 1.983 1.976 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.227 0.232 0.227
39 11.195 0.375 0.218 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.231 0.231 0.224
41 11.191 0.360 0.229 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.235 0.227
43 11.193 0.373 0.220 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.224
45 11.178 0.352 0.231 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.231 0.225
47 11.196 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
49 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 0.227 0.226
50 11.166 0.322 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.224
51 11.173 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 0.227 0.227
52 11.168 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 0.227 0.225
53 11.173 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 0.227 0.227
54 11.171 0.327 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
61 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
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 0.228 0.229
65 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
67 11.157 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
69 11.154 0.306 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 0.229
71 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
73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
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 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.482 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.785 1.881 -0.046 1.705 1.862 1.650 -0.083 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
8 6.725 1.891 -0.047 1.698 1.749 1.667 -0.084 -0.102 -0.077
0.007 0.005 0.006 0.006 0.005
9 6.780 1.882 -0.046 1.703 1.851 1.656 -0.083 -0.132 -0.081
0.007 0.006 0.006 0.006 0.005
10 6.765 1.833 -0.031 1.765 1.761 1.697 -0.103 -0.099 -0.085
0.008 0.004 0.004 0.006 0.005
11 6.789 1.881 -0.046 1.701 1.867 1.655 -0.083 -0.140 -0.079
0.007 0.006 0.006 0.007 0.006
12 6.785 1.884 -0.047 1.679 1.871 1.668 -0.082 -0.141 -0.079
0.007 0.006 0.006 0.007 0.005
14 6.801 1.868 -0.046 1.732 1.744 1.775 -0.095 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
16 6.809 1.873 -0.050 1.720 1.746 1.788 -0.092 -0.102 -0.111
0.009 0.006 0.005 0.008 0.007
18 6.815 1.870 -0.050 1.730 1.757 1.782 -0.096 -0.105 -0.109
0.008 0.006 0.005 0.008 0.007
20 6.816 1.872 -0.051 1.724 1.737 1.806 -0.093 -0.100 -0.115
0.008 0.007 0.005 0.008 0.007
22 6.777 1.876 -0.050 1.739 1.725 1.752 -0.099 -0.099 -0.102
0.008 0.006 0.006 0.008 0.007
24 6.813 1.873 -0.050 1.715 1.745 1.800 -0.090 -0.101 -0.114
0.009 0.007 0.005 0.008 0.007
31 6.809 1.862 -0.044 1.775 1.728 1.767 -0.107 -0.102 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.804 1.862 -0.043 1.762 1.749 1.751 -0.102 -0.106 -0.102
0.007 0.006 0.006 0.008 0.006
33 6.791 1.862 -0.042 1.761 1.727 1.756 -0.102 -0.103 -0.100
0.007 0.006 0.006 0.008 0.005
34 6.811 1.864 -0.045 1.769 1.747 1.756 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.825 1.860 -0.046 1.783 1.725 1.784 -0.110 -0.096 -0.111
0.008 0.006 0.006 0.008 0.006
36 6.813 1.862 -0.045 1.768 1.747 1.759 -0.104 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
38 6.826 1.859 -0.045 1.760 1.762 1.771 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
40 6.833 1.859 -0.046 1.760 1.763 1.781 -0.103 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
42 6.827 1.859 -0.045 1.759 1.763 1.773 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
44 6.834 1.859 -0.046 1.759 1.763 1.782 -0.103 -0.107 -0.110
0.008 0.007 0.006 0.008 0.006
46 6.830 1.859 -0.045 1.760 1.765 1.773 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.826 1.859 -0.045 1.759 1.760 1.775 -0.102 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
55 6.830 1.858 -0.045 1.768 1.752 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 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
57 6.838 1.857 -0.046 1.772 1.759 1.782 -0.107 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
58 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
59 6.839 1.857 -0.046 1.772 1.760 1.781 -0.107 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
60 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
62 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
68 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
70 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -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 1.874 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 1.874 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 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -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 1.553 0.009 0.196 0.332 0.266 0.020 0.018 0.039
0.045 0.044 0.060 0.048 0.047
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 873 MB
siesta: ==============================
Begin CG move = 20
==============================
outcoor: Atomic coordinates (fractional):
1.01140092 0.66016523 0.37596829 1 1 Zn
0.50671690 0.66290095 0.37470733 1 2 Zn
0.99528064 0.32813721 0.37472719 1 3 Zn
0.50843768 0.32975188 0.38137358 1 4 Zn
1.01054866 0.99442952 0.37426825 1 5 Zn
0.50724601 0.99486488 0.37480688 1 6 Zn
0.68548807 0.66283781 0.38645030 2 7 O
0.19536924 0.64287611 0.39078746 2 8 O
0.69056299 0.32874032 0.38704532 2 9 O
0.18224524 0.33910571 0.38565112 2 10 O
0.68733710 0.99252060 0.38615352 2 11 O
0.18908122 0.99588288 0.38860014 2 12 O
0.23831601 0.15561408 0.35390220 1 13 Zn
0.43215699 0.16234532 0.35130499 2 14 O
0.74000107 0.82837373 0.35669013 1 15 Zn
0.93302248 0.82687871 0.35068379 2 16 O
0.23971473 0.82497071 0.35950418 1 17 Zn
0.42872396 0.82694252 0.35056564 2 18 O
0.73492142 0.49597564 0.35462205 1 19 Zn
0.93175769 0.49787320 0.35025079 2 20 O
0.23675379 0.50601441 0.34245363 1 21 Zn
0.42610612 0.49377161 0.34983987 2 22 O
0.73505410 0.15962715 0.35445839 1 23 Zn
0.93116982 0.16011761 0.35014757 2 24 O
0.49523305 0.16200518 0.28436802 1 25 Zn
0.99743863 0.82780970 0.28459247 1 26 Zn
0.49518917 0.82866975 0.28385879 1 27 Zn
0.98214748 0.49477208 0.28381902 1 28 Zn
0.49680539 0.49439692 0.28320439 1 29 Zn
0.99709814 0.16172559 0.28439642 1 30 Zn
0.18794943 0.16307240 0.28762973 2 31 O
0.68804260 0.82878436 0.28775282 2 32 O
0.18949126 0.82604188 0.28966214 2 33 O
0.68953281 0.49438217 0.28800895 2 34 O
0.17783264 0.49511468 0.28148944 2 35 O
0.68803660 0.16169937 0.28785079 2 36 O
0.24215685 0.99328994 0.25160328 1 37 Zn
0.43363563 0.99627001 0.25219790 2 38 O
0.74184174 0.66255513 0.25165250 1 39 Zn
0.93210366 0.66349996 0.25129886 2 40 O
0.24290286 0.66550460 0.25146120 1 41 Zn
0.43504165 0.65997449 0.25203036 2 42 O
0.74170463 0.32721005 0.25180489 1 43 Zn
0.93243267 0.32654395 0.25169442 2 44 O
0.24293625 0.32668861 0.25129051 1 45 Zn
0.43473641 0.32859297 0.25256400 2 46 O
0.74234023 0.99553004 0.25156398 1 47 Zn
0.93465084 0.99484279 0.25173155 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28821581 0.43170290 0.42736057 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 2.0570 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000991 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92230.9636 -92229.8824 -92229.8906 0.0435 -3.5835
Dipole moment in unit cell = -0.0000 -0.0000 -9.5947 D
Electric field for dipole correction = 0.000000 0.000000 0.004624 Ry/Bohr/e
siesta: 2 -92235.3405 -92230.2031 -92230.2114 0.9207 -3.9958
Dipole moment in unit cell = 0.0000 0.0000 1.3275 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000640 Ry/Bohr/e
siesta: 3 -92230.9020 -92229.9549 -92229.9900 0.0350 -3.5314
Dipole moment in unit cell = 0.0000 0.0000 0.4423 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e
siesta: 4 -92230.8813 -92230.0441 -92230.0521 0.0314 -3.4957
Dipole moment in unit cell = 0.0000 0.0000 0.5297 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e
siesta: 5 -92230.8796 -92230.0416 -92230.0499 0.0315 -3.4973
Dipole moment in unit cell = 0.0000 0.0000 1.1519 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000555 Ry/Bohr/e
siesta: 6 -92230.8732 -92230.5100 -92230.5182 0.0234 -3.5027
Dipole moment in unit cell = 0.0000 0.0000 0.9198 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e
siesta: 7 -92230.8738 -92230.5436 -92230.5517 0.0244 -3.4927
Dipole moment in unit cell = 0.0000 0.0000 0.9642 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e
siesta: 8 -92230.8608 -92230.7283 -92230.7364 0.0065 -3.5062
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: 9 -92230.8609 -92230.7646 -92230.7727 0.0071 -3.5055
Dipole moment in unit cell = 0.0000 0.0000 0.8432 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000406 Ry/Bohr/e
siesta: 10 -92230.8574 -92230.8277 -92230.8358 0.0025 -3.4994
Dipole moment in unit cell = 0.0000 0.0000 0.8380 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e
siesta: 11 -92230.8574 -92230.8367 -92230.8449 0.0021 -3.4993
Dipole moment in unit cell = 0.0000 0.0000 0.8313 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e
siesta: 12 -92230.8571 -92230.8444 -92230.8525 0.0011 -3.5018
Dipole moment in unit cell = 0.0000 0.0000 0.8339 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e
siesta: 13 -92230.8571 -92230.8445 -92230.8526 0.0010 -3.5019
Dipole moment in unit cell = 0.0000 0.0000 0.8322 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e
siesta: 14 -92230.8571 -92230.8506 -92230.8588 0.0003 -3.5005
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: E_KS(eV) = -92230.8509
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.950020 -4.586326 -0.757566
----------------------------------------
Max 1.387021
Res 0.383937 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.955207 constrained
Stress-tensor-Voigt (kbar): -25.15 -32.33 -15.53 0.00 -0.54 1.86
(Free)E + p*V (eV/cell) -92184.6809
Target enthalpy (eV/cell) -92230.8591
mulliken: Mulliken Atomic and Orbital Populations:
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 0.496 0.204 1.976 1.981 1.975 1.978 1.974 0.007
0.004 0.002 0.003 0.008 0.239 0.168 0.216
2 11.230 0.449 0.227 1.977 1.980 1.971 1.976 1.970 0.008
0.004 0.002 0.004 0.008 0.237 0.184 0.232
3 11.187 0.459 0.212 1.976 1.978 1.973 1.981 1.972 0.007
0.005 0.002 0.002 0.009 0.237 0.158 0.214
4 11.304 0.481 0.227 1.977 1.977 1.974 1.970 1.966 0.008
0.006 0.004 0.006 0.008 0.228 0.222 0.248
5 11.220 0.463 0.218 1.978 1.981 1.972 1.978 1.972 0.007
0.003 0.002 0.003 0.008 0.236 0.178 0.221
6 11.217 0.459 0.215 1.978 1.981 1.971 1.980 1.970 0.007
0.004 0.002 0.003 0.008 0.235 0.179 0.226
13 11.201 0.381 0.222 1.982 1.973 1.976 1.982 1.974 0.004
0.007 0.007 0.005 0.006 0.223 0.236 0.225
15 11.193 0.350 0.237 1.980 1.973 1.978 1.982 1.970 0.004
0.006 0.007 0.003 0.005 0.238 0.243 0.216
17 11.230 0.399 0.217 1.981 1.976 1.977 1.983 1.971 0.004
0.006 0.007 0.004 0.006 0.232 0.239 0.227
19 11.203 0.357 0.234 1.983 1.973 1.977 1.982 1.971 0.003
0.007 0.007 0.003 0.005 0.241 0.243 0.217
21 11.199 0.336 0.278 1.984 1.974 1.965 1.976 1.976 0.003
0.007 0.006 0.006 0.005 0.221 0.225 0.237
23 11.198 0.356 0.233 1.983 1.973 1.977 1.983 1.972 0.003
0.007 0.007 0.003 0.005 0.239 0.243 0.214
25 11.202 0.385 0.216 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.233 0.225 0.229
26 11.220 0.402 0.212 1.981 1.975 1.978 1.980 1.975 0.005
0.005 0.006 0.005 0.007 0.237 0.226 0.230
27 11.213 0.393 0.214 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.005 0.007 0.234 0.224 0.233
28 11.189 0.363 0.229 1.982 1.973 1.977 1.981 1.976 0.004
0.006 0.006 0.004 0.006 0.237 0.225 0.221
29 11.209 0.381 0.224 1.980 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.007 0.236 0.223 0.233
30 11.211 0.384 0.221 1.980 1.975 1.978 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.238 0.225 0.228
37 11.213 0.410 0.201 1.983 1.976 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.227
39 11.202 0.387 0.212 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.005 0.231 0.231 0.226
41 11.198 0.372 0.222 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.235 0.227
43 11.199 0.382 0.215 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.005 0.230 0.231 0.226
45 11.180 0.358 0.227 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.231 0.225
47 11.203 0.396 0.207 1.983 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.230 0.230 0.225
49 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
50 11.165 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 0.224
51 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 0.227 0.226
52 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 0.225
53 11.174 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 0.227 0.226
54 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 0.229 0.224
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 0.228 0.228 0.229
63 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
65 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
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 0.230
69 11.153 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 0.229
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 0.230
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 0.218
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 0.220
76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.791 1.879 -0.046 1.704 1.870 1.652 -0.083 -0.139 -0.077
0.007 0.006 0.006 0.006 0.006
8 6.713 1.884 -0.043 1.695 1.740 1.666 -0.084 -0.097 -0.075
0.007 0.005 0.006 0.006 0.005
9 6.781 1.883 -0.047 1.700 1.856 1.654 -0.083 -0.133 -0.080
0.007 0.006 0.006 0.006 0.005
10 6.754 1.833 -0.030 1.759 1.755 1.691 -0.103 -0.095 -0.082
0.008 0.004 0.004 0.006 0.005
11 6.796 1.878 -0.046 1.700 1.876 1.659 -0.082 -0.141 -0.079
0.008 0.006 0.006 0.007 0.006
12 6.786 1.886 -0.049 1.675 1.871 1.671 -0.080 -0.141 -0.079
0.008 0.006 0.006 0.007 0.005
14 6.798 1.869 -0.046 1.730 1.742 1.773 -0.094 -0.103 -0.106
0.008 0.006 0.005 0.008 0.006
16 6.801 1.874 -0.049 1.719 1.746 1.777 -0.092 -0.101 -0.108
0.008 0.006 0.005 0.008 0.007
18 6.816 1.871 -0.051 1.734 1.758 1.779 -0.097 -0.106 -0.107
0.008 0.007 0.005 0.008 0.007
20 6.814 1.873 -0.051 1.723 1.737 1.804 -0.092 -0.100 -0.115
0.008 0.007 0.005 0.009 0.007
22 6.771 1.876 -0.049 1.739 1.724 1.745 -0.098 -0.099 -0.100
0.007 0.006 0.006 0.008 0.007
24 6.810 1.874 -0.050 1.713 1.747 1.795 -0.089 -0.102 -0.113
0.009 0.007 0.005 0.008 0.007
31 6.803 1.864 -0.044 1.772 1.729 1.759 -0.105 -0.103 -0.101
0.007 0.006 0.006 0.008 0.006
32 6.789 1.864 -0.041 1.755 1.742 1.739 -0.100 -0.105 -0.098
0.007 0.006 0.006 0.007 0.005
33 6.780 1.865 -0.041 1.757 1.720 1.748 -0.101 -0.102 -0.098
0.007 0.005 0.006 0.008 0.005
34 6.801 1.866 -0.044 1.768 1.737 1.750 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.006
35 6.822 1.860 -0.046 1.781 1.726 1.782 -0.109 -0.096 -0.110
0.008 0.006 0.006 0.008 0.006
36 6.802 1.863 -0.044 1.767 1.737 1.755 -0.103 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.822 1.859 -0.044 1.760 1.759 1.768 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
40 6.827 1.860 -0.045 1.763 1.756 1.776 -0.104 -0.105 -0.107
0.008 0.007 0.006 0.008 0.006
42 6.822 1.859 -0.045 1.759 1.760 1.769 -0.103 -0.106 -0.107
0.008 0.007 0.006 0.008 0.006
44 6.828 1.860 -0.045 1.761 1.757 1.778 -0.103 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
46 6.826 1.859 -0.045 1.759 1.764 1.769 -0.102 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.816 1.859 -0.043 1.761 1.751 1.767 -0.103 -0.104 -0.106
0.008 0.006 0.006 0.008 0.006
55 6.831 1.858 -0.045 1.769 1.749 1.784 -0.106 -0.105 -0.109
0.009 0.006 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.769 1.757 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.857 -0.045 1.769 1.757 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.832 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.835 1.857 -0.045 1.770 1.759 1.780 -0.106 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
60 6.833 1.858 -0.045 1.769 1.757 1.780 -0.106 -0.107 -0.108
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 1.767 1.781 1.772 -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 1.779 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 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 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
72 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
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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -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 2.700 1.557 0.008 0.204 0.338 0.269 0.022 0.018 0.036
0.046 0.045 0.059 0.048 0.049
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 875 MB
siesta: ==============================
Begin CG move = 21
==============================
outcoor: Atomic coordinates (fractional):
1.00889567 0.66144588 0.37514213 1 1 Zn
0.50650278 0.66167713 0.37431796 1 2 Zn
0.99739222 0.32824659 0.37447513 1 3 Zn
0.50830099 0.32901131 0.37989346 1 4 Zn
1.00769688 0.99397899 0.37410255 1 5 Zn
0.50683279 0.99460924 0.37423860 1 6 Zn
0.68605102 0.66122644 0.38522150 2 7 O
0.19284918 0.64594691 0.38907153 2 8 O
0.69073643 0.32844711 0.38533206 2 9 O
0.18479764 0.33816786 0.38611357 2 10 O
0.68706098 0.99382275 0.38499507 2 11 O
0.18724481 0.99635221 0.38687506 2 12 O
0.23776424 0.15714245 0.35226494 1 13 Zn
0.43129381 0.16295365 0.35075743 2 14 O
0.73806055 0.82794984 0.35405316 1 15 Zn
0.93323157 0.82644774 0.35003423 2 16 O
0.23805525 0.82592330 0.35675710 1 17 Zn
0.42941784 0.82732690 0.35026480 2 18 O
0.73583552 0.49545141 0.35271554 1 19 Zn
0.93363715 0.49682333 0.34944328 2 20 O
0.23588986 0.50748649 0.34238532 1 21 Zn
0.42647171 0.49340286 0.34951376 2 22 O
0.73562335 0.16036064 0.35260558 1 23 Zn
0.93294812 0.16077976 0.34957030 2 24 O
0.49501511 0.16177118 0.28403966 1 25 Zn
0.99622729 0.82789936 0.28369772 1 26 Zn
0.49469394 0.82838658 0.28354324 1 27 Zn
0.98467125 0.49473693 0.28309137 1 28 Zn
0.49597344 0.49420765 0.28330735 1 29 Zn
0.99580527 0.16140609 0.28353717 1 30 Zn
0.18761493 0.16359397 0.28716648 2 31 O
0.68724799 0.82836478 0.28671399 2 32 O
0.18856516 0.82589797 0.28838890 2 33 O
0.68838034 0.49463289 0.28667398 2 34 O
0.18001335 0.49482278 0.28129611 2 35 O
0.68727308 0.16130507 0.28658875 2 36 O
0.24283640 0.99372718 0.25178770 1 37 Zn
0.43439449 0.99576606 0.25237462 2 38 O
0.74275488 0.66213935 0.25177845 1 39 Zn
0.93396744 0.66288593 0.25159528 2 40 O
0.24378584 0.66482821 0.25060959 1 41 Zn
0.43548264 0.66028015 0.25224412 2 42 O
0.74255221 0.32743711 0.25176931 1 43 Zn
0.93408832 0.32657277 0.25179366 2 44 O
0.24398193 0.32635300 0.25046761 1 45 Zn
0.43548871 0.32805485 0.25244296 2 46 O
0.74330220 0.99497066 0.25171859 1 47 Zn
0.93583142 0.99469862 0.25196177 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.29141683 0.42463646 0.42711624 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.2259 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000109 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.0088 -92231.7264 -92231.7346 0.0334 -3.4766
Dipole moment in unit cell = 0.0000 0.0000 7.0438 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003395 Ry/Bohr/e
siesta: 2 -92233.0468 -92230.6574 -92230.6658 0.2992 -3.7723
Dipole moment in unit cell = 0.0000 0.0000 0.6605 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 3 -92230.9792 -92231.6633 -92231.7254 0.0307 -3.4833
Dipole moment in unit cell = 0.0000 0.0000 1.0272 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e
siesta: 4 -92230.9687 -92231.5970 -92231.6052 0.0280 -3.4976
Dipole moment in unit cell = 0.0000 0.0000 1.2467 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000601 Ry/Bohr/e
siesta: 5 -92230.9641 -92231.4603 -92231.4684 0.0225 -3.5125
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: 6 -92230.9702 -92231.1516 -92231.1597 0.0278 -3.5032
Dipole moment in unit cell = 0.0000 0.0000 0.3077 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000148 Ry/Bohr/e
siesta: 7 -92230.9695 -92231.1028 -92231.1110 0.0182 -3.4875
Dipole moment in unit cell = 0.0000 0.0000 0.8127 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e
siesta: 8 -92230.9560 -92230.9758 -92230.9842 0.0064 -3.4859
Dipole moment in unit cell = 0.0000 0.0000 0.8009 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e
siesta: 9 -92230.9559 -92230.9739 -92230.9821 0.0061 -3.4849
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: 10 -92230.9529 -92230.9392 -92230.9474 0.0020 -3.4918
Dipole moment in unit cell = 0.0000 0.0000 0.7928 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000382 Ry/Bohr/e
siesta: 11 -92230.9529 -92230.9393 -92230.9475 0.0019 -3.4917
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 -92230.9526 -92230.9432 -92230.9514 0.0010 -3.4893
Dipole moment in unit cell = 0.0000 0.0000 0.7998 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e
siesta: 13 -92230.9526 -92230.9438 -92230.9520 0.0009 -3.4891
Dipole moment in unit cell = 0.0000 0.0000 0.8034 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e
siesta: 14 -92230.9526 -92230.9478 -92230.9560 0.0003 -3.4901
Dipole moment in unit cell = 0.0000 0.0000 0.8043 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e
siesta: E_KS(eV) = -92230.9487
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 2.888098 -4.224265 -1.492512
----------------------------------------
Max 1.380460
Res 0.354580 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.403722 constrained
Stress-tensor-Voigt (kbar): -25.73 -34.24 -17.94 0.01 -0.64 1.24
(Free)E + p*V (eV/cell) -92181.6873
Target enthalpy (eV/cell) -92230.9569
mulliken: Mulliken Atomic and Orbital Populations:
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.219 0.480 0.208 1.977 1.980 1.974 1.978 1.973 0.007
0.004 0.002 0.003 0.008 0.238 0.169 0.217
2 11.229 0.452 0.225 1.977 1.980 1.971 1.977 1.970 0.008
0.004 0.002 0.004 0.009 0.237 0.183 0.232
3 11.185 0.458 0.211 1.976 1.978 1.974 1.981 1.973 0.007
0.005 0.002 0.003 0.009 0.238 0.158 0.213
4 11.298 0.465 0.236 1.977 1.977 1.972 1.970 1.965 0.009
0.006 0.005 0.006 0.008 0.229 0.224 0.249
5 11.212 0.457 0.217 1.978 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.234 0.178 0.222
6 11.216 0.459 0.215 1.978 1.981 1.971 1.980 1.970 0.007
0.004 0.002 0.003 0.008 0.234 0.179 0.227
13 11.197 0.373 0.225 1.982 1.974 1.975 1.982 1.974 0.004
0.007 0.007 0.005 0.005 0.223 0.237 0.225
15 11.202 0.359 0.232 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.241 0.243 0.217
17 11.229 0.397 0.216 1.982 1.975 1.977 1.983 1.972 0.003
0.006 0.007 0.004 0.006 0.234 0.240 0.226
19 11.207 0.358 0.233 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.243 0.218
21 11.199 0.335 0.279 1.984 1.974 1.965 1.976 1.977 0.003
0.007 0.006 0.006 0.005 0.221 0.227 0.236
23 11.202 0.358 0.233 1.983 1.973 1.977 1.983 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.215
25 11.196 0.372 0.223 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.233 0.225 0.228
26 11.208 0.381 0.222 1.980 1.975 1.978 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.225 0.230
27 11.204 0.378 0.221 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.225 0.231
28 11.183 0.349 0.237 1.981 1.973 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.223
29 11.201 0.370 0.229 1.980 1.974 1.977 1.980 1.973 0.005
0.005 0.006 0.005 0.007 0.236 0.223 0.232
30 11.200 0.368 0.229 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.225 0.228
37 11.211 0.405 0.204 1.983 1.976 1.975 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.226 0.232 0.227
39 11.196 0.377 0.217 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.231 0.231 0.224
41 11.192 0.362 0.227 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.227 0.235 0.227
43 11.194 0.374 0.219 1.982 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.006 0.230 0.231 0.224
45 11.178 0.353 0.230 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.231 0.225
47 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 0.230 0.231 0.224
49 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 0.227 0.226
50 11.166 0.322 0.247 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.224
51 11.173 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 0.227 0.227
52 11.168 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 0.227 0.225
53 11.173 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 0.227 0.227
54 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
61 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
63 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.229 0.228 0.229
65 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
67 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
69 11.154 0.306 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 0.229
71 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 0.227 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 0.219
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 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.482 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 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 1.881 -0.046 1.705 1.863 1.651 -0.083 -0.138 -0.077
0.007 0.006 0.006 0.006 0.006
8 6.723 1.890 -0.046 1.697 1.748 1.667 -0.084 -0.102 -0.076
0.007 0.005 0.006 0.006 0.005
9 6.780 1.882 -0.046 1.702 1.852 1.656 -0.083 -0.133 -0.081
0.007 0.006 0.006 0.006 0.005
10 6.764 1.833 -0.031 1.764 1.760 1.696 -0.103 -0.098 -0.084
0.008 0.004 0.004 0.006 0.005
11 6.790 1.880 -0.046 1.701 1.868 1.656 -0.083 -0.140 -0.079
0.007 0.006 0.006 0.007 0.006
12 6.785 1.884 -0.047 1.679 1.871 1.669 -0.082 -0.141 -0.079
0.007 0.006 0.006 0.007 0.005
14 6.801 1.868 -0.046 1.732 1.743 1.775 -0.095 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
16 6.808 1.873 -0.050 1.720 1.746 1.787 -0.092 -0.102 -0.111
0.009 0.006 0.005 0.008 0.007
18 6.815 1.871 -0.050 1.731 1.757 1.782 -0.096 -0.105 -0.108
0.008 0.006 0.005 0.008 0.007
20 6.816 1.872 -0.051 1.724 1.737 1.806 -0.093 -0.100 -0.115
0.008 0.007 0.005 0.008 0.007
22 6.776 1.876 -0.050 1.739 1.725 1.751 -0.099 -0.099 -0.102
0.008 0.006 0.006 0.008 0.007
24 6.813 1.873 -0.050 1.715 1.745 1.800 -0.090 -0.101 -0.114
0.009 0.007 0.005 0.008 0.007
31 6.808 1.862 -0.044 1.775 1.728 1.766 -0.106 -0.102 -0.104
0.007 0.006 0.006 0.008 0.006
32 6.802 1.862 -0.043 1.761 1.748 1.750 -0.102 -0.106 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.789 1.862 -0.041 1.760 1.726 1.755 -0.102 -0.103 -0.100
0.007 0.006 0.006 0.008 0.005
34 6.810 1.864 -0.045 1.769 1.746 1.756 -0.104 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.825 1.860 -0.046 1.783 1.725 1.784 -0.110 -0.096 -0.111
0.008 0.006 0.006 0.008 0.006
36 6.811 1.862 -0.045 1.768 1.746 1.759 -0.104 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
38 6.825 1.859 -0.045 1.760 1.762 1.771 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
40 6.833 1.859 -0.046 1.760 1.762 1.780 -0.103 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
42 6.826 1.859 -0.045 1.759 1.762 1.773 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
44 6.833 1.859 -0.046 1.759 1.762 1.782 -0.103 -0.107 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.829 1.859 -0.045 1.760 1.765 1.773 -0.103 -0.107 -0.107
0.008 0.007 0.006 0.008 0.006
48 6.825 1.859 -0.045 1.759 1.759 1.774 -0.102 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.830 1.858 -0.045 1.768 1.751 1.782 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.837 1.857 -0.045 1.771 1.759 1.781 -0.107 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
58 6.832 1.857 -0.045 1.768 1.757 1.778 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
59 6.838 1.857 -0.046 1.772 1.760 1.781 -0.107 -0.106 -0.109
0.009 0.007 0.007 0.008 0.006
60 6.832 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
62 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
68 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
70 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -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 1.874 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 1.874 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 2.680 1.554 0.009 0.197 0.333 0.266 0.020 0.018 0.039
0.045 0.044 0.060 0.048 0.047
mulliken: Qtot = 867.000
cgvc: Finished line minimization 8. Mean atomic displacement = 0.0447
* Maximum dynamic memory allocated = 877 MB
siesta: ==============================
Begin CG move = 22
==============================
outcoor: Atomic coordinates (fractional):
1.01118597 0.66116228 0.37664964 1 1 Zn
0.50593348 0.66084496 0.37460405 1 2 Zn
0.99398027 0.32846115 0.37478863 1 3 Zn
0.50622449 0.32833670 0.38144788 1 4 Zn
1.00756770 0.99447383 0.37431365 1 5 Zn
0.50651038 0.99471501 0.37459970 1 6 Zn
0.68528380 0.66133363 0.38661100 2 7 O
0.19489187 0.64183908 0.39070005 2 8 O
0.69074797 0.32804989 0.38682099 2 9 O
0.18501134 0.34068398 0.38664868 2 10 O
0.68657460 0.99483349 0.38644820 2 11 O
0.18798467 0.99554780 0.38880846 2 12 O
0.23921714 0.15676135 0.35361485 1 13 Zn
0.43253445 0.16528510 0.35104015 2 14 O
0.73886527 0.82753032 0.35515027 1 15 Zn
0.93485945 0.82607147 0.35025872 2 16 O
0.23849751 0.82597433 0.35780049 1 17 Zn
0.42895668 0.82762782 0.34983005 2 18 O
0.73557603 0.49573276 0.35401677 1 19 Zn
0.93218581 0.49758822 0.34980424 2 20 O
0.23539545 0.50509687 0.34194725 1 21 Zn
0.42800435 0.49262519 0.34969948 2 22 O
0.73552886 0.16075607 0.35397608 1 23 Zn
0.93214506 0.16028869 0.34965464 2 24 O
0.49481554 0.16194240 0.28481420 1 25 Zn
0.99480241 0.82816821 0.28431779 1 26 Zn
0.49526800 0.82836234 0.28417930 1 27 Zn
0.98381719 0.49525476 0.28373633 1 28 Zn
0.49651478 0.49445146 0.28371413 1 29 Zn
0.99416527 0.16117075 0.28395547 1 30 Zn
0.18784495 0.16243733 0.28758441 2 31 O
0.68724287 0.82890142 0.28773697 2 32 O
0.18899669 0.82721252 0.29000744 2 33 O
0.68884376 0.49465828 0.28746777 2 34 O
0.17665207 0.49516589 0.28186323 2 35 O
0.68736457 0.16162900 0.28743238 2 36 O
0.24193420 0.99378972 0.25223738 1 37 Zn
0.43405616 0.99560519 0.25199561 2 38 O
0.74086910 0.66294804 0.25181729 1 39 Zn
0.93345503 0.66410790 0.25155166 2 40 O
0.24316535 0.66579255 0.25174065 1 41 Zn
0.43495609 0.66122230 0.25202527 2 42 O
0.74099924 0.32737814 0.25180922 1 43 Zn
0.93339819 0.32603531 0.25169781 2 44 O
0.24350847 0.32641169 0.25152528 1 45 Zn
0.43471432 0.32834838 0.25211280 2 46 O
0.74246001 0.99465709 0.25194170 1 47 Zn
0.93570679 0.99472906 0.25207666 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28558855 0.43156300 0.42615685 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 1.6324 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000787 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.1373 -92230.3366 -92230.3447 0.0862 -3.5976
Dipole moment in unit cell = -0.0000 -0.0000 -7.8384 D
Electric field for dipole correction = 0.000000 0.000000 0.003778 Ry/Bohr/e
siesta: 2 -92233.9878 -92230.5615 -92230.5694 0.2124 -4.0147
Dipole moment in unit cell = 0.0000 0.0000 0.6060 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000292 Ry/Bohr/e
siesta: 3 -92231.0726 -92230.4248 -92230.4476 0.0751 -3.5288
Dipole moment in unit cell = 0.0000 0.0000 0.3264 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000157 Ry/Bohr/e
siesta: 4 -92231.0701 -92230.4541 -92230.4622 0.0708 -3.5174
Dipole moment in unit cell = 0.0000 0.0000 0.5435 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000262 Ry/Bohr/e
siesta: 5 -92231.0666 -92230.4623 -92230.4705 0.0666 -3.5233
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: 6 -92231.0654 -92230.7861 -92230.7943 0.0265 -3.5079
Dipole moment in unit cell = 0.0000 0.0000 0.6970 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e
siesta: 7 -92231.0591 -92230.8634 -92230.8715 0.0187 -3.5079
Dipole moment in unit cell = 0.0000 0.0000 0.7229 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e
siesta: 8 -92231.0543 -92230.9830 -92230.9911 0.0116 -3.5233
Dipole moment in unit cell = 0.0000 0.0000 0.6816 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e
siesta: 9 -92231.0534 -92230.9955 -92231.0037 0.0081 -3.5225
Dipole moment in unit cell = 0.0000 0.0000 0.6645 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 10 -92231.0514 -92231.0353 -92231.0434 0.0016 -3.5192
Dipole moment in unit cell = 0.0000 0.0000 0.6653 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: 11 -92231.0512 -92231.0361 -92231.0442 0.0014 -3.5198
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: 12 -92231.0510 -92231.0430 -92231.0511 0.0011 -3.5208
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: 13 -92231.0510 -92231.0462 -92231.0543 0.0003 -3.5197
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: E_KS(eV) = -92231.0462
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.108803 -4.180133 -1.468337
----------------------------------------
Max 1.385024
Res 0.355449 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.516018 constrained
Stress-tensor-Voigt (kbar): -23.55 -31.86 -16.89 -0.43 -0.97 1.47
(Free)E + p*V (eV/cell) -92185.3330
Target enthalpy (eV/cell) -92231.0543
mulliken: Mulliken Atomic and Orbital Populations:
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 0.498 0.203 1.977 1.980 1.975 1.978 1.974 0.007
0.004 0.002 0.003 0.008 0.237 0.167 0.216
2 11.230 0.454 0.224 1.977 1.980 1.972 1.976 1.970 0.008
0.004 0.002 0.004 0.008 0.236 0.183 0.232
3 11.192 0.471 0.207 1.976 1.977 1.975 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.237 0.155 0.213
4 11.297 0.475 0.227 1.977 1.976 1.974 1.971 1.966 0.008
0.006 0.005 0.006 0.008 0.227 0.223 0.249
5 11.217 0.464 0.216 1.978 1.981 1.973 1.979 1.972 0.007
0.004 0.002 0.002 0.008 0.234 0.176 0.222
6 11.221 0.464 0.213 1.978 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.003 0.008 0.233 0.178 0.227
13 11.209 0.393 0.216 1.982 1.974 1.976 1.982 1.974 0.004
0.007 0.007 0.005 0.006 0.223 0.237 0.224
15 11.209 0.371 0.226 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.241 0.242 0.216
17 11.234 0.403 0.214 1.982 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.233 0.240 0.227
19 11.209 0.363 0.231 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.244 0.243 0.217
21 11.204 0.343 0.278 1.984 1.975 1.963 1.975 1.977 0.003
0.007 0.006 0.006 0.005 0.221 0.223 0.236
23 11.204 0.359 0.233 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.243 0.214
25 11.202 0.384 0.216 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.225 0.229
26 11.209 0.386 0.219 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.229
27 11.206 0.379 0.221 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.005 0.007 0.236 0.225 0.231
28 11.182 0.352 0.234 1.981 1.973 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.221
29 11.211 0.383 0.223 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.236 0.224 0.233
30 11.202 0.373 0.226 1.980 1.974 1.978 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.224 0.227
37 11.212 0.410 0.200 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
39 11.203 0.389 0.211 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.005 0.230 0.232 0.225
41 11.200 0.379 0.219 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.235 0.227
43 11.198 0.382 0.215 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.005 0.230 0.231 0.225
45 11.182 0.363 0.225 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.231 0.226
47 11.203 0.395 0.207 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
49 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
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 0.225
51 11.170 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
52 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 0.225
53 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 0.235 0.227 0.226
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 0.235 0.228 0.225
61 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
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 0.228 0.229
65 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 0.230
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 11.153 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 0.229
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 11.192 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 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.783 1.883 -0.046 1.703 1.860 1.649 -0.083 -0.137 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.707 1.883 -0.042 1.698 1.733 1.660 -0.084 -0.096 -0.074
0.007 0.005 0.006 0.006 0.005
9 6.778 1.883 -0.046 1.699 1.854 1.656 -0.082 -0.133 -0.083
0.007 0.006 0.006 0.006 0.005
10 6.773 1.836 -0.034 1.768 1.764 1.706 -0.106 -0.100 -0.089
0.008 0.004 0.004 0.006 0.005
11 6.785 1.883 -0.046 1.701 1.865 1.650 -0.083 -0.139 -0.078
0.007 0.006 0.006 0.006 0.006
12 6.776 1.889 -0.048 1.672 1.866 1.667 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.805 1.869 -0.047 1.737 1.743 1.777 -0.097 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
16 6.804 1.874 -0.050 1.720 1.742 1.786 -0.092 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.733 1.755 1.781 -0.097 -0.105 -0.108
0.008 0.007 0.005 0.008 0.007
20 6.813 1.873 -0.051 1.724 1.735 1.804 -0.093 -0.100 -0.114
0.008 0.007 0.005 0.009 0.007
22 6.775 1.877 -0.050 1.739 1.724 1.751 -0.099 -0.099 -0.102
0.007 0.006 0.006 0.008 0.007
24 6.814 1.874 -0.051 1.714 1.745 1.801 -0.090 -0.102 -0.114
0.009 0.007 0.005 0.008 0.007
31 6.802 1.863 -0.043 1.767 1.726 1.766 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.800 1.863 -0.043 1.762 1.743 1.749 -0.102 -0.105 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.785 1.863 -0.041 1.759 1.716 1.760 -0.102 -0.101 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.804 1.865 -0.045 1.766 1.742 1.753 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
35 6.828 1.861 -0.047 1.786 1.728 1.782 -0.112 -0.096 -0.110
0.008 0.007 0.007 0.008 0.006
36 6.805 1.863 -0.044 1.765 1.742 1.756 -0.103 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
38 6.819 1.859 -0.044 1.761 1.756 1.767 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
40 6.828 1.859 -0.045 1.759 1.758 1.779 -0.103 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
42 6.822 1.859 -0.045 1.760 1.760 1.766 -0.103 -0.106 -0.106
0.008 0.007 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.758 1.757 1.780 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.825 1.859 -0.045 1.761 1.763 1.767 -0.103 -0.107 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.823 1.860 -0.045 1.759 1.757 1.773 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.829 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 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
58 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.834 1.857 -0.045 1.769 1.759 1.779 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.831 1.858 -0.045 1.768 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 -0.048 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 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 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
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 1.812 -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 -0.084 -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 2.670 1.502 0.011 0.207 0.341 0.273 0.024 0.017 0.038
0.047 0.046 0.063 0.048 0.054
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 878 MB
siesta: ==============================
Begin CG move = 23
==============================
outcoor: Atomic coordinates (fractional):
1.01109927 0.66117301 0.37659258 1 1 Zn
0.50595503 0.66087646 0.37459322 1 2 Zn
0.99410943 0.32845303 0.37477676 1 3 Zn
0.50630310 0.32836223 0.38138904 1 4 Zn
1.00757259 0.99445510 0.37430565 1 5 Zn
0.50652259 0.99471101 0.37458603 1 6 Zn
0.68531284 0.66132957 0.38655840 2 7 O
0.19481455 0.64199458 0.39063840 2 8 O
0.69074754 0.32806493 0.38676463 2 9 O
0.18500325 0.34058873 0.38662843 2 10 O
0.68659301 0.99479523 0.38639320 2 11 O
0.18795667 0.99557825 0.38873527 2 12 O
0.23916214 0.15677578 0.35356375 1 13 Zn
0.43248748 0.16519684 0.35102944 2 14 O
0.73883480 0.82754620 0.35510874 1 15 Zn
0.93479783 0.82608571 0.35025022 2 16 O
0.23848077 0.82597240 0.35776099 1 17 Zn
0.42897414 0.82761643 0.34984651 2 18 O
0.73558585 0.49572211 0.35396751 1 19 Zn
0.93224075 0.49755926 0.34979058 2 20 O
0.23541416 0.50518732 0.34196384 1 21 Zn
0.42794634 0.49265463 0.34969245 2 22 O
0.73553244 0.16074110 0.35392420 1 23 Zn
0.93217546 0.16030728 0.34965144 2 24 O
0.49482309 0.16193591 0.28478488 1 25 Zn
0.99485635 0.82815803 0.28429432 1 26 Zn
0.49524627 0.82836325 0.28415522 1 27 Zn
0.98384952 0.49523516 0.28371192 1 28 Zn
0.49649429 0.49444223 0.28369873 1 29 Zn
0.99422735 0.16117966 0.28393964 1 30 Zn
0.18783624 0.16248111 0.28756859 2 31 O
0.68724307 0.82888111 0.28769825 2 32 O
0.18898035 0.82716276 0.28994617 2 33 O
0.68882621 0.49465732 0.28743772 2 34 O
0.17677931 0.49515290 0.28184176 2 35 O
0.68736111 0.16161674 0.28740045 2 36 O
0.24196835 0.99378736 0.25222036 1 37 Zn
0.43406896 0.99561128 0.25200996 2 38 O
0.74094049 0.66291743 0.25181582 1 39 Zn
0.93347443 0.66406165 0.25155331 2 40 O
0.24318884 0.66575605 0.25169783 1 41 Zn
0.43497602 0.66118664 0.25203355 2 42 O
0.74105803 0.32738037 0.25180771 1 43 Zn
0.93342432 0.32605566 0.25170144 2 44 O
0.24352639 0.32640947 0.25148524 1 45 Zn
0.43474364 0.32833727 0.25212529 2 46 O
0.74249189 0.99466896 0.25193325 1 47 Zn
0.93571151 0.99472791 0.25207231 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28580918 0.43130080 0.42619316 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.6483 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.0513 -92231.0704 -92231.0785 0.0036 -3.5164
Dipole moment in unit cell = 0.0000 0.0000 0.9582 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000462 Ry/Bohr/e
siesta: 2 -92231.0546 -92231.0502 -92231.0583 0.0067 -3.5343
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: 3 -92231.0511 -92231.0677 -92231.0757 0.0030 -3.5184
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: 4 -92231.0512 -92231.0674 -92231.0756 0.0029 -3.5183
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: 5 -92231.0512 -92231.0596 -92231.0677 0.0009 -3.5193
Dipole moment in unit cell = 0.0000 0.0000 0.6669 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: 6 -92231.0512 -92231.0534 -92231.0616 0.0004 -3.5182
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: E_KS(eV) = -92231.0531
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.066378 -4.181844 -1.522302
----------------------------------------
Max 1.384860
Res 0.354674 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.505304 constrained
Stress-tensor-Voigt (kbar): -23.61 -31.93 -16.91 -0.41 -0.95 1.47
(Free)E + p*V (eV/cell) -92185.2350
Target enthalpy (eV/cell) -92231.0612
mulliken: Mulliken Atomic and Orbital Populations:
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 0.497 0.203 1.977 1.980 1.975 1.978 1.974 0.007
0.004 0.002 0.003 0.008 0.237 0.167 0.216
2 11.230 0.454 0.224 1.977 1.980 1.972 1.976 1.970 0.008
0.004 0.002 0.004 0.008 0.236 0.183 0.232
3 11.192 0.470 0.207 1.976 1.977 1.975 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.237 0.155 0.213
4 11.297 0.474 0.227 1.977 1.976 1.974 1.971 1.966 0.008
0.006 0.005 0.006 0.008 0.227 0.223 0.249
5 11.217 0.464 0.216 1.978 1.981 1.973 1.979 1.972 0.007
0.004 0.002 0.002 0.008 0.234 0.177 0.222
6 11.221 0.464 0.213 1.978 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.003 0.008 0.233 0.178 0.227
13 11.209 0.393 0.216 1.982 1.974 1.976 1.982 1.974 0.004
0.007 0.007 0.005 0.006 0.223 0.237 0.224
15 11.209 0.371 0.226 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.241 0.242 0.216
17 11.234 0.403 0.214 1.982 1.975 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.233 0.240 0.227
19 11.209 0.363 0.231 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.244 0.243 0.217
21 11.203 0.343 0.278 1.984 1.975 1.963 1.975 1.977 0.003
0.007 0.006 0.006 0.005 0.221 0.223 0.236
23 11.204 0.359 0.233 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.243 0.214
25 11.202 0.384 0.217 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.225 0.229
26 11.209 0.386 0.219 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.225 0.229
27 11.206 0.379 0.221 1.981 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.005 0.007 0.236 0.225 0.231
28 11.182 0.352 0.234 1.981 1.973 1.977 1.981 1.975 0.004
0.005 0.006 0.004 0.006 0.237 0.225 0.221
29 11.211 0.382 0.223 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.236 0.224 0.233
30 11.202 0.373 0.226 1.980 1.974 1.978 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.238 0.224 0.228
37 11.212 0.410 0.200 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
39 11.202 0.388 0.211 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.005 0.230 0.232 0.225
41 11.200 0.378 0.219 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.235 0.227
43 11.198 0.382 0.215 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.006 0.005 0.005 0.230 0.231 0.225
45 11.182 0.363 0.225 1.981 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.231 0.226
47 11.203 0.395 0.207 1.982 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.224
49 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
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 0.225
51 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 0.235 0.227 0.226
52 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 0.225
53 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 0.235 0.227 0.226
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 0.235 0.228 0.225
61 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
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 0.228 0.229
65 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 0.230
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 11.153 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 0.229
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 11.192 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 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.783 1.883 -0.046 1.703 1.860 1.649 -0.083 -0.138 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.708 1.884 -0.042 1.698 1.734 1.660 -0.085 -0.096 -0.074
0.007 0.005 0.006 0.006 0.005
9 6.778 1.883 -0.046 1.699 1.853 1.656 -0.082 -0.133 -0.082
0.007 0.006 0.006 0.006 0.005
10 6.773 1.836 -0.034 1.767 1.764 1.706 -0.105 -0.100 -0.088
0.008 0.004 0.004 0.006 0.005
11 6.785 1.883 -0.046 1.701 1.865 1.650 -0.083 -0.139 -0.078
0.007 0.006 0.006 0.006 0.006
12 6.776 1.888 -0.048 1.672 1.866 1.667 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.805 1.869 -0.047 1.737 1.743 1.777 -0.097 -0.103 -0.107
0.008 0.006 0.005 0.008 0.007
16 6.805 1.874 -0.050 1.720 1.742 1.786 -0.092 -0.101 -0.111
0.008 0.006 0.005 0.008 0.007
18 6.814 1.871 -0.050 1.733 1.755 1.781 -0.097 -0.105 -0.108
0.008 0.007 0.005 0.008 0.007
20 6.813 1.873 -0.051 1.724 1.735 1.804 -0.093 -0.100 -0.114
0.008 0.007 0.005 0.009 0.007
22 6.775 1.876 -0.050 1.739 1.724 1.751 -0.098 -0.099 -0.102
0.007 0.006 0.006 0.008 0.007
24 6.814 1.874 -0.051 1.714 1.745 1.801 -0.090 -0.102 -0.114
0.009 0.007 0.005 0.008 0.007
31 6.802 1.863 -0.043 1.768 1.726 1.766 -0.104 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.800 1.863 -0.043 1.762 1.743 1.749 -0.102 -0.105 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.785 1.863 -0.041 1.759 1.716 1.760 -0.102 -0.101 -0.101
0.007 0.006 0.006 0.008 0.005
34 6.804 1.865 -0.045 1.766 1.742 1.753 -0.103 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
35 6.828 1.861 -0.047 1.786 1.728 1.782 -0.112 -0.096 -0.110
0.008 0.007 0.007 0.008 0.006
36 6.805 1.863 -0.044 1.765 1.742 1.756 -0.103 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
38 6.820 1.859 -0.044 1.761 1.756 1.767 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
40 6.828 1.859 -0.045 1.759 1.758 1.779 -0.103 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
42 6.822 1.859 -0.045 1.760 1.760 1.767 -0.103 -0.106 -0.106
0.008 0.007 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.758 1.757 1.780 -0.103 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.825 1.859 -0.045 1.761 1.763 1.767 -0.103 -0.107 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.823 1.860 -0.045 1.759 1.757 1.773 -0.102 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.829 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
56 6.833 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 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
58 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.834 1.857 -0.045 1.769 1.759 1.780 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.831 1.858 -0.045 1.768 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 -0.048 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 1.781 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.112 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.843 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
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 1.812 -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 -0.084 -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 2.671 1.505 0.010 0.207 0.340 0.273 0.024 0.017 0.038
0.047 0.046 0.062 0.048 0.053
mulliken: Qtot = 867.000
cgvc: Finished line minimization 9. Mean atomic displacement = 0.0429
* Maximum dynamic memory allocated = 879 MB
siesta: ==============================
Begin CG move = 24
==============================
outcoor: Atomic coordinates (fractional):
1.01403871 0.66157836 0.37818000 1 1 Zn
0.50535556 0.66040953 0.37498077 1 2 Zn
0.99440317 0.32867809 0.37554861 1 3 Zn
0.50520293 0.32891061 0.38269873 1 4 Zn
1.00738981 0.99450925 0.37484663 1 5 Zn
0.50610053 0.99458188 0.37485026 1 6 Zn
0.68422497 0.66096924 0.38805033 2 7 O
0.19685360 0.63632184 0.39200944 2 8 O
0.68939362 0.32830604 0.38808068 2 9 O
0.18222945 0.34050078 0.38664266 2 10 O
0.68544250 0.99528865 0.38791342 2 11 O
0.18641361 0.99535383 0.39021617 2 12 O
0.24107391 0.15647313 0.35386820 1 13 Zn
0.43323085 0.16724558 0.35128971 2 14 O
0.73889827 0.82790484 0.35601307 1 15 Zn
0.93721220 0.82367602 0.35076365 2 16 O
0.23771967 0.82654903 0.35844484 1 17 Zn
0.42959724 0.82788687 0.34948670 2 18 O
0.73494276 0.49498842 0.35486971 1 19 Zn
0.93274226 0.49969168 0.35016553 2 20 O
0.23622692 0.50435168 0.34216996 1 21 Zn
0.42867643 0.49134545 0.34941411 2 22 O
0.73501122 0.16184626 0.35457927 1 23 Zn
0.93265326 0.16023182 0.34955824 2 24 O
0.49421601 0.16187643 0.28575409 1 25 Zn
0.99380591 0.82832668 0.28457729 1 26 Zn
0.49422927 0.82892149 0.28444420 1 27 Zn
0.98236834 0.49551637 0.28312494 1 28 Zn
0.49623988 0.49445009 0.28385478 1 29 Zn
0.99331068 0.16128372 0.28366736 1 30 Zn
0.18708661 0.16168344 0.28875443 2 31 O
0.68708048 0.82910181 0.28859117 2 32 O
0.18794521 0.82801976 0.29137636 2 33 O
0.68875451 0.49539220 0.28766555 2 34 O
0.17391976 0.49557638 0.28203242 2 35 O
0.68678655 0.16137530 0.28782126 2 36 O
0.24131440 0.99377521 0.25255816 1 37 Zn
0.43456441 0.99535375 0.25220018 2 38 O
0.73857644 0.66294370 0.25223385 1 39 Zn
0.93350839 0.66462817 0.25194710 2 40 O
0.24272424 0.66790772 0.25197239 1 41 Zn
0.43478048 0.66195426 0.25233071 2 42 O
0.73894735 0.32761617 0.25208127 1 43 Zn
0.93350987 0.32640011 0.25198267 2 44 O
0.24341276 0.32607057 0.25184004 1 45 Zn
0.43482929 0.32849288 0.25212388 2 46 O
0.74192258 0.99465471 0.25233888 1 47 Zn
0.93602207 0.99437596 0.25241199 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28092466 0.44156353 0.42549851 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.6927 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 -92231.2106 -92230.5969 -92230.6050 0.0632 -3.5591
Dipole moment in unit cell = -0.0000 -0.0000 -0.9100 D
Electric field for dipole correction = 0.000000 0.000000 0.000439 Ry/Bohr/e
siesta: 2 -92231.5274 -92231.0512 -92231.0594 0.0936 -3.4951
Dipole moment in unit cell = 0.0000 0.0000 0.2957 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000143 Ry/Bohr/e
siesta: 3 -92231.1696 -92230.7556 -92230.7642 0.0369 -3.5222
Dipole moment in unit cell = 0.0000 0.0000 0.2599 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000125 Ry/Bohr/e
siesta: 4 -92231.1708 -92230.8063 -92230.8146 0.0354 -3.5162
Dipole moment in unit cell = 0.0000 0.0000 0.8176 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e
siesta: 5 -92231.1694 -92230.9621 -92230.9703 0.0236 -3.5370
Dipole moment in unit cell = 0.0000 0.0000 0.7580 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e
siesta: 6 -92231.1672 -92230.9658 -92230.9739 0.0223 -3.5351
Dipole moment in unit cell = 0.0000 0.0000 0.5174 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e
siesta: 7 -92231.1627 -92231.1011 -92231.1092 0.0082 -3.5412
Dipole moment in unit cell = 0.0000 0.0000 0.5960 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e
siesta: 8 -92231.1625 -92231.1037 -92231.1119 0.0073 -3.5437
Dipole moment in unit cell = 0.0000 0.0000 0.5770 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e
siesta: 9 -92231.1590 -92231.1464 -92231.1546 0.0021 -3.5343
Dipole moment in unit cell = 0.0000 0.0000 0.5451 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000263 Ry/Bohr/e
siesta: 10 -92231.1589 -92231.1470 -92231.1552 0.0022 -3.5329
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: 11 -92231.1587 -92231.1530 -92231.1612 0.0017 -3.5353
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: 12 -92231.1587 -92231.1534 -92231.1616 0.0016 -3.5353
Dipole moment in unit cell = 0.0000 0.0000 0.5381 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000259 Ry/Bohr/e
siesta: 13 -92231.1587 -92231.1552 -92231.1634 0.0004 -3.5347
Dipole moment in unit cell = 0.0000 0.0000 0.5391 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e
siesta: E_KS(eV) = -92231.1555
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.475876 -4.219444 -0.612759
----------------------------------------
Max 1.383655
Res 0.359667 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.454871 constrained
Stress-tensor-Voigt (kbar): -22.23 -30.08 -15.45 -0.34 -1.14 1.22
(Free)E + p*V (eV/cell) -92188.3092
Target enthalpy (eV/cell) -92231.1637
mulliken: Mulliken Atomic and Orbital Populations:
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 0.496 0.204 1.976 1.980 1.976 1.976 1.974 0.007
0.004 0.003 0.003 0.009 0.239 0.165 0.213
2 11.237 0.460 0.222 1.977 1.979 1.973 1.975 1.970 0.008
0.004 0.002 0.004 0.008 0.236 0.184 0.232
3 11.192 0.469 0.206 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.003 0.009 0.237 0.156 0.214
4 11.291 0.479 0.221 1.978 1.976 1.975 1.972 1.967 0.008
0.006 0.004 0.006 0.008 0.224 0.220 0.247
5 11.219 0.465 0.215 1.979 1.980 1.973 1.979 1.972 0.006
0.004 0.002 0.002 0.008 0.235 0.177 0.222
6 11.225 0.467 0.213 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.179 0.227
13 11.209 0.397 0.213 1.982 1.975 1.976 1.982 1.975 0.004
0.007 0.007 0.005 0.006 0.223 0.236 0.222
15 11.219 0.389 0.218 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.241 0.215
17 11.244 0.416 0.211 1.982 1.976 1.977 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.231 0.241 0.228
19 11.217 0.377 0.224 1.983 1.973 1.977 1.982 1.972 0.003
0.006 0.007 0.004 0.005 0.243 0.241 0.218
21 11.201 0.343 0.282 1.984 1.975 1.963 1.974 1.977 0.003
0.007 0.006 0.006 0.005 0.219 0.220 0.237
23 11.213 0.372 0.227 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.243 0.214
25 11.203 0.385 0.216 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.226 0.229
26 11.202 0.380 0.221 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.236 0.225 0.227
27 11.202 0.372 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
28 11.174 0.345 0.237 1.981 1.973 1.976 1.981 1.974 0.004
0.006 0.006 0.004 0.006 0.235 0.224 0.221
29 11.210 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 0.225 0.233
30 11.196 0.369 0.227 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
37 11.223 0.426 0.194 1.983 1.975 1.975 1.981 1.975 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.227
39 11.206 0.395 0.208 1.983 1.975 1.976 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
41 11.210 0.396 0.211 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.235 0.227
43 11.202 0.390 0.211 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
45 11.192 0.380 0.217 1.981 1.976 1.976 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.224 0.231 0.226
47 11.207 0.403 0.203 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
49 11.170 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 0.227 0.225
50 11.169 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 11.172 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 0.226
52 11.169 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 0.227 0.225
53 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
54 11.172 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
61 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 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 0.230
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 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.155 0.309 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
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 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.776 1.886 -0.047 1.703 1.853 1.644 -0.083 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
8 6.704 1.872 -0.038 1.706 1.724 1.665 -0.089 -0.091 -0.073
0.007 0.005 0.006 0.006 0.005
9 6.777 1.884 -0.047 1.699 1.849 1.658 -0.081 -0.133 -0.082
0.007 0.006 0.006 0.006 0.005
10 6.765 1.834 -0.033 1.769 1.759 1.695 -0.106 -0.098 -0.084
0.008 0.005 0.004 0.006 0.005
11 6.777 1.886 -0.047 1.701 1.858 1.645 -0.083 -0.138 -0.076
0.007 0.006 0.006 0.006 0.005
12 6.771 1.891 -0.049 1.669 1.862 1.664 -0.081 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
14 6.810 1.870 -0.049 1.742 1.742 1.778 -0.099 -0.103 -0.108
0.008 0.006 0.006 0.008 0.007
16 6.800 1.875 -0.050 1.720 1.737 1.785 -0.091 -0.099 -0.111
0.008 0.006 0.005 0.008 0.007
18 6.813 1.872 -0.050 1.732 1.753 1.782 -0.098 -0.104 -0.109
0.008 0.007 0.005 0.008 0.007
20 6.803 1.873 -0.049 1.721 1.729 1.798 -0.092 -0.099 -0.112
0.008 0.006 0.005 0.008 0.006
22 6.775 1.877 -0.050 1.743 1.724 1.748 -0.100 -0.099 -0.102
0.007 0.006 0.006 0.008 0.007
24 6.811 1.873 -0.050 1.713 1.742 1.801 -0.090 -0.101 -0.114
0.009 0.007 0.005 0.008 0.007
31 6.800 1.863 -0.043 1.768 1.722 1.767 -0.105 -0.101 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.797 1.864 -0.043 1.761 1.738 1.751 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.782 1.863 -0.041 1.762 1.705 1.764 -0.103 -0.099 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.804 1.866 -0.045 1.762 1.742 1.756 -0.102 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
35 6.822 1.861 -0.046 1.783 1.728 1.777 -0.111 -0.096 -0.108
0.008 0.006 0.006 0.008 0.006
36 6.804 1.864 -0.044 1.763 1.740 1.757 -0.103 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
38 6.816 1.860 -0.044 1.760 1.754 1.766 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
40 6.827 1.859 -0.045 1.754 1.758 1.782 -0.101 -0.105 -0.110
0.008 0.007 0.006 0.008 0.006
42 6.820 1.860 -0.044 1.759 1.762 1.764 -0.102 -0.106 -0.106
0.008 0.007 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.753 1.759 1.784 -0.101 -0.106 -0.110
0.008 0.007 0.006 0.008 0.006
46 6.822 1.860 -0.045 1.761 1.761 1.764 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.823 1.860 -0.045 1.756 1.758 1.774 -0.101 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
55 6.827 1.858 -0.045 1.768 1.747 1.781 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.769 1.753 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.754 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.833 1.858 -0.045 1.769 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.007 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 6.830 1.858 -0.045 1.767 1.755 1.778 -0.105 -0.106 -0.107
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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
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 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 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 -0.083 -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 2.688 1.480 0.010 0.215 0.345 0.280 0.031 0.018 0.038
0.050 0.049 0.063 0.048 0.059
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 879 MB
siesta: ==============================
Begin CG move = 25
==============================
outcoor: Atomic coordinates (fractional):
1.01697815 0.66198371 0.37976743 1 1 Zn
0.50475608 0.65994261 0.37536831 1 2 Zn
0.99469690 0.32890315 0.37632046 1 3 Zn
0.50410276 0.32945899 0.38400841 1 4 Zn
1.00720704 0.99456339 0.37538760 1 5 Zn
0.50567847 0.99445276 0.37511449 1 6 Zn
0.68313709 0.66060890 0.38954225 2 7 O
0.19889265 0.63064910 0.39338047 2 8 O
0.68803970 0.32854714 0.38939673 2 9 O
0.17945565 0.34041283 0.38665689 2 10 O
0.68429199 0.99578207 0.38943363 2 11 O
0.18487054 0.99512940 0.39169707 2 12 O
0.24298567 0.15617048 0.35417264 1 13 Zn
0.43397421 0.16929431 0.35154998 2 14 O
0.73896173 0.82826349 0.35691740 1 15 Zn
0.93962657 0.82126633 0.35127707 2 16 O
0.23695857 0.82712566 0.35912868 1 17 Zn
0.43022035 0.82815731 0.34912690 2 18 O
0.73429968 0.49425472 0.35577190 1 19 Zn
0.93324377 0.50182410 0.35054048 2 20 O
0.23703968 0.50351603 0.34237608 1 21 Zn
0.42940652 0.49003627 0.34913577 2 22 O
0.73449000 0.16295141 0.35523435 1 23 Zn
0.93313105 0.16015637 0.34946504 2 24 O
0.49360893 0.16181694 0.28672331 1 25 Zn
0.99275548 0.82849532 0.28486026 1 26 Zn
0.49321227 0.82947974 0.28473319 1 27 Zn
0.98088715 0.49579758 0.28253797 1 28 Zn
0.49598548 0.49445795 0.28401083 1 29 Zn
0.99239402 0.16138779 0.28339509 1 30 Zn
0.18633698 0.16088576 0.28994027 2 31 O
0.68691789 0.82932250 0.28948410 2 32 O
0.18691007 0.82887676 0.29280654 2 33 O
0.68868280 0.49612709 0.28789337 2 34 O
0.17106021 0.49599986 0.28222308 2 35 O
0.68621199 0.16113386 0.28824208 2 36 O
0.24066045 0.99376307 0.25289596 1 37 Zn
0.43505986 0.99509622 0.25239040 2 38 O
0.73621240 0.66296997 0.25265187 1 39 Zn
0.93354235 0.66519470 0.25234089 2 40 O
0.24225965 0.67005939 0.25224694 1 41 Zn
0.43458493 0.66272189 0.25262786 2 42 O
0.73683667 0.32785196 0.25235484 1 43 Zn
0.93359542 0.32674455 0.25226391 2 44 O
0.24329913 0.32573166 0.25219483 1 45 Zn
0.43491494 0.32864849 0.25212246 2 46 O
0.74135327 0.99464046 0.25274451 1 47 Zn
0.93633263 0.99402401 0.25275167 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27604014 0.45182626 0.42480386 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.7034 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.1643 -92230.6801 -92230.6883 0.0845 -3.5846
Dipole moment in unit cell = -0.0000 -0.0000 -2.5365 D
Electric field for dipole correction = 0.000000 0.000000 0.001222 Ry/Bohr/e
siesta: 2 -92231.7328 -92230.9740 -92230.9824 0.0850 -3.6539
Dipole moment in unit cell = 0.0000 0.0000 0.1373 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000066 Ry/Bohr/e
siesta: 3 -92231.1266 -92230.7668 -92230.7755 0.0502 -3.5473
Dipole moment in unit cell = 0.0000 0.0000 0.1159 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000056 Ry/Bohr/e
siesta: 4 -92231.1247 -92230.7786 -92230.7870 0.0453 -3.5452
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: 5 -92231.1211 -92230.9364 -92230.9447 0.0286 -3.5485
Dipole moment in unit cell = 0.0000 0.0000 0.5916 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000285 Ry/Bohr/e
siesta: 6 -92231.1206 -92230.9364 -92230.9446 0.0285 -3.5468
Dipole moment in unit cell = 0.0000 0.0000 0.2982 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000144 Ry/Bohr/e
siesta: 7 -92231.1138 -92231.0478 -92231.0560 0.0126 -3.5530
Dipole moment in unit cell = 0.0000 0.0000 0.4059 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000196 Ry/Bohr/e
siesta: 8 -92231.1141 -92231.0640 -92231.0723 0.0092 -3.5604
Dipole moment in unit cell = 0.0000 0.0000 0.4143 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e
siesta: 9 -92231.1106 -92231.0965 -92231.1048 0.0022 -3.5529
Dipole moment in unit cell = 0.0000 0.0000 0.3966 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000191 Ry/Bohr/e
siesta: 10 -92231.1105 -92231.1003 -92231.1086 0.0021 -3.5512
Dipole moment in unit cell = 0.0000 0.0000 0.3962 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000191 Ry/Bohr/e
siesta: 11 -92231.1102 -92231.1058 -92231.1141 0.0018 -3.5534
Dipole moment in unit cell = 0.0000 0.0000 0.3942 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e
siesta: 12 -92231.1103 -92231.1061 -92231.1144 0.0017 -3.5533
Dipole moment in unit cell = 0.0000 0.0000 0.3955 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000191 Ry/Bohr/e
siesta: 13 -92231.1102 -92231.1072 -92231.1155 0.0004 -3.5528
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: E_KS(eV) = -92231.1075
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.678322 -4.474891 -0.423762
----------------------------------------
Max 1.382524
Res 0.392120 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.071412 constrained
Stress-tensor-Voigt (kbar): -21.14 -28.57 -14.30 -0.27 -1.16 0.93
(Free)E + p*V (eV/cell) -92190.6271
Target enthalpy (eV/cell) -92231.1158
mulliken: Mulliken Atomic and Orbital Populations:
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 0.497 0.205 1.975 1.979 1.976 1.975 1.975 0.007
0.005 0.003 0.004 0.009 0.240 0.162 0.211
2 11.245 0.466 0.221 1.978 1.979 1.974 1.974 1.970 0.008
0.005 0.003 0.004 0.008 0.236 0.187 0.233
3 11.192 0.468 0.205 1.977 1.978 1.974 1.981 1.973 0.008
0.005 0.002 0.003 0.009 0.237 0.157 0.216
4 11.287 0.484 0.215 1.978 1.976 1.976 1.973 1.967 0.008
0.006 0.004 0.006 0.008 0.222 0.218 0.246
5 11.221 0.467 0.214 1.979 1.980 1.974 1.978 1.972 0.006
0.004 0.002 0.002 0.008 0.235 0.177 0.221
6 11.229 0.471 0.213 1.979 1.981 1.973 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.179 0.227
13 11.209 0.402 0.210 1.982 1.976 1.976 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.223 0.236 0.221
15 11.229 0.406 0.210 1.982 1.975 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.006 0.241 0.240 0.214
17 11.253 0.428 0.209 1.981 1.976 1.976 1.983 1.974 0.003
0.007 0.007 0.005 0.006 0.228 0.241 0.229
19 11.226 0.391 0.218 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.240 0.219
21 11.200 0.345 0.284 1.984 1.975 1.963 1.973 1.976 0.004
0.007 0.006 0.006 0.006 0.217 0.217 0.237
23 11.222 0.386 0.220 1.984 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.215
25 11.203 0.386 0.215 1.982 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.232 0.226 0.229
26 11.196 0.374 0.224 1.981 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.235 0.225 0.225
27 11.198 0.364 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 0.232
28 11.166 0.337 0.240 1.981 1.972 1.976 1.982 1.973 0.005
0.006 0.006 0.004 0.006 0.234 0.224 0.220
29 11.210 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 0.226 0.232
30 11.191 0.365 0.228 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.225
37 11.233 0.441 0.187 1.983 1.975 1.975 1.980 1.976 0.004
0.007 0.007 0.006 0.006 0.225 0.233 0.227
39 11.209 0.401 0.206 1.983 1.974 1.976 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.230 0.231 0.224
41 11.220 0.413 0.203 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.225 0.235 0.227
43 11.206 0.397 0.207 1.983 1.975 1.976 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.230 0.231 0.224
45 11.203 0.397 0.208 1.981 1.977 1.976 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.224 0.231 0.226
47 11.211 0.412 0.199 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.222
49 11.171 0.334 0.239 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
50 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 0.224
51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.227 0.226
52 11.171 0.331 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.225
53 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
54 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 0.227 0.225
61 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.155 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.159 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.230
67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.152 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.243 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 1.980 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 6.768 1.889 -0.047 1.702 1.846 1.639 -0.083 -0.135 -0.073
0.007 0.006 0.006 0.006 0.005
8 6.709 1.858 -0.034 1.722 1.719 1.672 -0.095 -0.088 -0.074
0.007 0.005 0.005 0.006 0.005
9 6.775 1.885 -0.047 1.699 1.844 1.659 -0.081 -0.132 -0.082
0.007 0.006 0.006 0.006 0.005
10 6.756 1.833 -0.031 1.768 1.755 1.685 -0.106 -0.095 -0.080
0.008 0.005 0.004 0.006 0.005
11 6.769 1.890 -0.047 1.700 1.850 1.639 -0.083 -0.137 -0.074
0.007 0.006 0.006 0.006 0.005
12 6.765 1.894 -0.049 1.666 1.858 1.662 -0.081 -0.139 -0.077
0.007 0.006 0.006 0.006 0.005
14 6.814 1.871 -0.050 1.748 1.742 1.779 -0.101 -0.103 -0.108
0.008 0.007 0.006 0.008 0.007
16 6.794 1.876 -0.049 1.719 1.730 1.783 -0.090 -0.098 -0.111
0.008 0.006 0.005 0.008 0.007
18 6.811 1.872 -0.050 1.730 1.750 1.784 -0.098 -0.103 -0.109
0.008 0.007 0.005 0.008 0.007
20 6.792 1.873 -0.047 1.718 1.722 1.792 -0.091 -0.097 -0.110
0.007 0.006 0.005 0.008 0.006
22 6.775 1.878 -0.051 1.746 1.725 1.744 -0.101 -0.099 -0.101
0.007 0.006 0.006 0.008 0.006
24 6.807 1.873 -0.049 1.712 1.739 1.801 -0.090 -0.100 -0.113
0.008 0.007 0.005 0.008 0.006
31 6.798 1.863 -0.043 1.768 1.718 1.769 -0.105 -0.099 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.793 1.865 -0.043 1.760 1.732 1.754 -0.101 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.779 1.864 -0.041 1.765 1.693 1.768 -0.103 -0.097 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.867 -0.046 1.759 1.741 1.758 -0.101 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
35 6.816 1.861 -0.045 1.780 1.727 1.771 -0.111 -0.096 -0.106
0.008 0.006 0.006 0.008 0.006
36 6.802 1.864 -0.044 1.762 1.739 1.758 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
38 6.813 1.860 -0.043 1.758 1.752 1.764 -0.102 -0.104 -0.106
0.007 0.006 0.006 0.008 0.006
40 6.826 1.859 -0.045 1.749 1.759 1.785 -0.099 -0.105 -0.112
0.008 0.007 0.006 0.008 0.006
42 6.818 1.860 -0.044 1.758 1.763 1.760 -0.102 -0.106 -0.105
0.008 0.007 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.748 1.760 1.787 -0.099 -0.106 -0.112
0.008 0.007 0.006 0.008 0.006
46 6.819 1.860 -0.044 1.762 1.760 1.760 -0.103 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
48 6.823 1.861 -0.045 1.754 1.760 1.775 -0.100 -0.106 -0.110
0.008 0.007 0.006 0.008 0.006
55 6.825 1.859 -0.045 1.768 1.744 1.781 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.769 1.752 1.780 -0.105 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.829 1.858 -0.045 1.767 1.752 1.779 -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 1.752 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.830 1.858 -0.044 1.767 1.756 1.778 -0.105 -0.107 -0.107
0.008 0.006 0.006 0.008 0.006
60 6.828 1.858 -0.045 1.766 1.753 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
68 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
70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.695 1.442 0.010 0.222 0.350 0.289 0.039 0.021 0.038
0.053 0.053 0.064 0.049 0.065
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 879 MB
siesta: ==============================
Begin CG move = 26
==============================
outcoor: Atomic coordinates (fractional):
1.01460230 0.66165608 0.37848436 1 1 Zn
0.50524062 0.66032001 0.37505507 1 2 Zn
0.99445949 0.32872124 0.37569660 1 3 Zn
0.50499199 0.32901575 0.38294983 1 4 Zn
1.00735477 0.99451963 0.37495035 1 5 Zn
0.50601961 0.99455713 0.37490092 1 6 Zn
0.68401639 0.66090015 0.38833638 2 7 O
0.19724455 0.63523419 0.39227231 2 8 O
0.68913403 0.32835226 0.38833301 2 9 O
0.18169762 0.34048392 0.38664538 2 10 O
0.68522191 0.99538325 0.38820489 2 11 O
0.18611775 0.99531080 0.39050011 2 12 O
0.24144045 0.15641510 0.35392657 1 13 Zn
0.43337338 0.16763838 0.35133962 2 14 O
0.73891043 0.82797361 0.35618646 1 15 Zn
0.93767511 0.82321401 0.35086209 2 16 O
0.23757374 0.82665959 0.35857595 1 17 Zn
0.42971671 0.82793872 0.34941772 2 18 O
0.73481946 0.49484774 0.35504269 1 19 Zn
0.93283841 0.50010053 0.35023742 2 20 O
0.23638275 0.50419146 0.34220948 1 21 Zn
0.42881641 0.49109444 0.34936074 2 22 O
0.73491129 0.16205815 0.35470487 1 23 Zn
0.93274487 0.16021736 0.34954037 2 24 O
0.49409961 0.16186502 0.28593992 1 25 Zn
0.99360451 0.82835901 0.28463154 1 26 Zn
0.49403428 0.82902853 0.28449961 1 27 Zn
0.98208435 0.49557029 0.28301240 1 28 Zn
0.49619111 0.49445159 0.28388470 1 29 Zn
0.99313493 0.16130368 0.28361516 1 30 Zn
0.18694288 0.16153050 0.28898180 2 31 O
0.68704930 0.82914412 0.28876238 2 32 O
0.18774674 0.82818408 0.29165057 2 33 O
0.68874076 0.49553310 0.28770923 2 34 O
0.17337150 0.49565757 0.28206898 2 35 O
0.68667639 0.16132901 0.28790195 2 36 O
0.24118902 0.99377288 0.25262293 1 37 Zn
0.43465941 0.99530437 0.25223665 2 38 O
0.73812318 0.66294874 0.25231399 1 39 Zn
0.93351490 0.66473679 0.25202260 2 40 O
0.24263517 0.66832026 0.25202503 1 41 Zn
0.43474298 0.66210144 0.25238768 2 42 O
0.73854266 0.32766137 0.25213372 1 43 Zn
0.93352627 0.32646615 0.25203659 2 44 O
0.24339097 0.32600559 0.25190807 1 45 Zn
0.43484571 0.32852272 0.25212361 2 46 O
0.74181343 0.99465198 0.25241665 1 47 Zn
0.93608161 0.99430848 0.25247712 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27998814 0.44353122 0.42536532 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.7419 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.2059 -92231.4556 -92231.4639 0.0832 -3.5274
Dipole moment in unit cell = -0.0000 -0.0000 -1.9828 D
Electric field for dipole correction = 0.000000 0.000000 0.000956 Ry/Bohr/e
siesta: 2 -92231.6508 -92231.0499 -92231.0580 0.1959 -3.6748
Dipole moment in unit cell = 0.0000 0.0000 0.1156 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000056 Ry/Bohr/e
siesta: 3 -92231.1765 -92231.3827 -92231.3914 0.0319 -3.5357
Dipole moment in unit cell = 0.0000 0.0000 0.1521 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000073 Ry/Bohr/e
siesta: 4 -92231.1753 -92231.3824 -92231.3907 0.0314 -3.5357
Dipole moment in unit cell = 0.0000 0.0000 0.5181 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e
siesta: 5 -92231.1751 -92231.2725 -92231.2809 0.0293 -3.5586
Dipole moment in unit cell = 0.0000 0.0000 1.0576 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000510 Ry/Bohr/e
siesta: 6 -92231.1779 -92231.2282 -92231.2364 0.0177 -3.5708
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: 7 -92231.1663 -92231.1753 -92231.1834 0.0105 -3.5356
Dipole moment in unit cell = 0.0000 0.0000 0.4722 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e
siesta: 8 -92231.1669 -92231.1668 -92231.1751 0.0078 -3.5305
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: 9 -92231.1637 -92231.1541 -92231.1624 0.0019 -3.5393
Dipole moment in unit cell = 0.0000 0.0000 0.5138 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000248 Ry/Bohr/e
siesta: 10 -92231.1636 -92231.1544 -92231.1626 0.0018 -3.5392
Dipole moment in unit cell = 0.0000 0.0000 0.5127 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: 11 -92231.1634 -92231.1566 -92231.1648 0.0013 -3.5380
Dipole moment in unit cell = 0.0000 0.0000 0.5106 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e
siesta: 12 -92231.1634 -92231.1568 -92231.1650 0.0013 -3.5380
Dipole moment in unit cell = 0.0000 0.0000 0.5096 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e
siesta: 13 -92231.1633 -92231.1601 -92231.1683 0.0004 -3.5385
Dipole moment in unit cell = 0.0000 0.0000 0.5098 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e
siesta: E_KS(eV) = -92231.1603
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.491169 -4.268225 -0.420523
----------------------------------------
Max 1.383339
Res 0.363857 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.553973 constrained
Stress-tensor-Voigt (kbar): -21.99 -29.74 -15.20 -0.33 -1.17 1.17
(Free)E + p*V (eV/cell) -92188.8319
Target enthalpy (eV/cell) -92231.1685
mulliken: Mulliken Atomic and Orbital Populations:
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 0.496 0.204 1.976 1.980 1.976 1.976 1.974 0.007
0.004 0.003 0.003 0.008 0.239 0.164 0.213
2 11.238 0.461 0.222 1.977 1.979 1.973 1.975 1.970 0.008
0.005 0.002 0.004 0.008 0.236 0.185 0.232
3 11.192 0.469 0.206 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.003 0.009 0.237 0.156 0.215
4 11.290 0.479 0.220 1.978 1.976 1.975 1.972 1.967 0.008
0.006 0.004 0.006 0.008 0.224 0.220 0.247
5 11.219 0.466 0.215 1.979 1.980 1.974 1.979 1.972 0.006
0.004 0.002 0.002 0.008 0.235 0.177 0.222
6 11.225 0.468 0.213 1.979 1.981 1.972 1.980 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.179 0.227
13 11.209 0.398 0.212 1.982 1.975 1.976 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.222 0.236 0.222
15 11.221 0.392 0.216 1.982 1.975 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.241 0.241 0.215
17 11.246 0.419 0.210 1.982 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.004 0.006 0.230 0.241 0.228
19 11.219 0.380 0.223 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.241 0.218
21 11.200 0.343 0.282 1.984 1.975 1.963 1.974 1.977 0.003
0.007 0.006 0.006 0.005 0.219 0.220 0.237
23 11.215 0.375 0.225 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.243 0.214
25 11.203 0.385 0.215 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.233 0.226 0.229
26 11.201 0.379 0.222 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.227
27 11.201 0.370 0.225 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
28 11.172 0.343 0.237 1.981 1.973 1.976 1.982 1.974 0.004
0.006 0.006 0.004 0.006 0.235 0.224 0.221
29 11.210 0.380 0.223 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.225 0.233
30 11.195 0.368 0.227 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
37 11.225 0.429 0.192 1.983 1.975 1.975 1.980 1.975 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.227
39 11.206 0.396 0.208 1.983 1.975 1.976 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
41 11.212 0.399 0.210 1.982 1.976 1.976 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.235 0.227
43 11.203 0.391 0.210 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.230 0.231 0.224
45 11.194 0.383 0.215 1.981 1.976 1.976 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.224 0.231 0.226
47 11.208 0.405 0.202 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.229 0.231 0.223
49 11.170 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.225
50 11.169 0.329 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.225
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 0.227 0.226
52 11.170 0.329 0.243 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.225
53 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
54 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 0.227 0.225
61 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 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 0.230
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 0.227 0.229
69 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.243 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 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.192 1.981 1.977 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.774 1.886 -0.047 1.702 1.852 1.643 -0.083 -0.136 -0.074
0.007 0.006 0.006 0.006 0.005
8 6.704 1.870 -0.037 1.708 1.723 1.666 -0.090 -0.091 -0.074
0.007 0.005 0.006 0.006 0.005
9 6.777 1.884 -0.047 1.699 1.848 1.658 -0.081 -0.133 -0.082
0.007 0.006 0.006 0.006 0.005
10 6.763 1.834 -0.032 1.769 1.758 1.693 -0.106 -0.097 -0.083
0.008 0.005 0.004 0.006 0.005
11 6.776 1.887 -0.047 1.700 1.857 1.644 -0.083 -0.138 -0.075
0.007 0.006 0.006 0.006 0.005
12 6.770 1.892 -0.049 1.669 1.861 1.664 -0.081 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
14 6.811 1.870 -0.049 1.743 1.742 1.779 -0.099 -0.103 -0.108
0.008 0.006 0.006 0.008 0.007
16 6.799 1.875 -0.049 1.719 1.736 1.785 -0.091 -0.099 -0.111
0.008 0.006 0.005 0.008 0.007
18 6.812 1.872 -0.050 1.731 1.752 1.783 -0.098 -0.104 -0.109
0.008 0.007 0.005 0.008 0.007
20 6.801 1.873 -0.048 1.721 1.727 1.797 -0.092 -0.098 -0.112
0.008 0.006 0.005 0.008 0.006
22 6.775 1.877 -0.051 1.744 1.724 1.747 -0.100 -0.099 -0.102
0.007 0.006 0.006 0.008 0.007
24 6.810 1.873 -0.050 1.713 1.741 1.801 -0.090 -0.101 -0.114
0.008 0.007 0.005 0.008 0.007
31 6.800 1.863 -0.043 1.768 1.721 1.768 -0.105 -0.100 -0.104
0.007 0.006 0.006 0.008 0.005
32 6.796 1.864 -0.043 1.760 1.736 1.752 -0.101 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.782 1.863 -0.041 1.763 1.703 1.765 -0.103 -0.099 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.804 1.866 -0.045 1.762 1.741 1.756 -0.102 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
35 6.821 1.861 -0.046 1.782 1.728 1.776 -0.111 -0.096 -0.108
0.008 0.006 0.006 0.008 0.006
36 6.804 1.864 -0.044 1.763 1.740 1.757 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.006
38 6.816 1.860 -0.043 1.759 1.754 1.766 -0.102 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
40 6.827 1.859 -0.045 1.753 1.758 1.782 -0.101 -0.105 -0.111
0.008 0.007 0.006 0.008 0.006
42 6.819 1.860 -0.044 1.759 1.762 1.763 -0.102 -0.106 -0.106
0.008 0.007 0.006 0.008 0.006
44 6.828 1.859 -0.045 1.752 1.759 1.784 -0.101 -0.106 -0.111
0.008 0.007 0.006 0.008 0.006
46 6.822 1.860 -0.044 1.762 1.761 1.763 -0.103 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
48 6.823 1.860 -0.045 1.756 1.758 1.774 -0.101 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
55 6.826 1.858 -0.045 1.768 1.746 1.781 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.769 1.753 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.754 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.833 1.858 -0.045 1.769 1.754 1.781 -0.106 -0.106 -0.108
0.008 0.007 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 6.829 1.858 -0.045 1.767 1.754 1.778 -0.105 -0.106 -0.107
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 1.766 1.780 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
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 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.780 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 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.690 1.474 0.010 0.217 0.346 0.282 0.032 0.019 0.038
0.051 0.050 0.063 0.048 0.060
mulliken: Qtot = 867.000
cgvc: Finished line minimization 10. Mean atomic displacement = 0.0379
* Maximum dynamic memory allocated = 879 MB
siesta: ==============================
Begin CG move = 27
==============================
outcoor: Atomic coordinates (fractional):
1.01589109 0.66094442 0.37955694 1 1 Zn
0.50519401 0.66023489 0.37562205 1 2 Zn
0.99445434 0.32930308 0.37648003 1 3 Zn
0.50467237 0.33030917 0.38468670 1 4 Zn
1.00640178 0.99450013 0.37561532 1 5 Zn
0.50591882 0.99480858 0.37524706 1 6 Zn
0.68316140 0.66078030 0.38927117 2 7 O
0.19971360 0.63005343 0.39376468 2 8 O
0.68776951 0.32851538 0.38920995 2 9 O
0.18035210 0.33993785 0.38677734 2 10 O
0.68456401 0.99576546 0.38912299 2 11 O
0.18532332 0.99548995 0.39140779 2 12 O
0.24325988 0.15552607 0.35438244 1 13 Zn
0.43381907 0.16837853 0.35176523 2 14 O
0.73896616 0.82800069 0.35672630 1 15 Zn
0.93880074 0.82129252 0.35168371 2 16 O
0.23704693 0.82770987 0.35936495 1 17 Zn
0.42953357 0.82777026 0.34953374 2 18 O
0.73528857 0.49495340 0.35606908 1 19 Zn
0.93410175 0.50181894 0.35073846 2 20 O
0.23665462 0.50343776 0.34150492 1 21 Zn
0.42893213 0.49042019 0.34898745 2 22 O
0.73492488 0.16213606 0.35552646 1 23 Zn
0.93303483 0.16060901 0.34957939 2 24 O
0.49380138 0.16194765 0.28672697 1 25 Zn
0.99372929 0.82802207 0.28505956 1 26 Zn
0.49395728 0.82924453 0.28468895 1 27 Zn
0.98047448 0.49582548 0.28297150 1 28 Zn
0.49567340 0.49443447 0.28385438 1 29 Zn
0.99339216 0.16164692 0.28346277 1 30 Zn
0.18628838 0.16137884 0.28988342 2 31 O
0.68682801 0.82928748 0.28949482 2 32 O
0.18653978 0.82839649 0.29249309 2 33 O
0.68835828 0.49582560 0.28793912 2 34 O
0.17323587 0.49636663 0.28219855 2 35 O
0.68606855 0.16112968 0.28820435 2 36 O
0.24072213 0.99387071 0.25287689 1 37 Zn
0.43472717 0.99579741 0.25257371 2 38 O
0.73561816 0.66319336 0.25253939 1 39 Zn
0.93260565 0.66548866 0.25206897 2 40 O
0.24195667 0.67086071 0.25190445 1 41 Zn
0.43456104 0.66232504 0.25268349 2 42 O
0.73604575 0.32770952 0.25228016 1 43 Zn
0.93264693 0.32652533 0.25204253 2 44 O
0.24304603 0.32577883 0.25180659 1 45 Zn
0.43517431 0.32810767 0.25234518 2 46 O
0.74146972 0.99455334 0.25260783 1 47 Zn
0.93594039 0.99393228 0.25256401 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27561717 0.45379395 0.42481468 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.5768 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.2940 -92230.8534 -92230.8616 0.1025 -3.5654
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: 2 -92231.5266 -92231.1866 -92231.1948 0.1037 -3.5163
Dipole moment in unit cell = 0.0000 0.0000 0.2099 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000101 Ry/Bohr/e
siesta: 3 -92231.2674 -92230.9632 -92230.9719 0.0457 -3.5358
Dipole moment in unit cell = 0.0000 0.0000 0.1757 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000085 Ry/Bohr/e
siesta: 4 -92231.2679 -92231.0031 -92231.0114 0.0268 -3.5307
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: 5 -92231.2677 -92231.1130 -92231.1214 0.0233 -3.5441
Dipole moment in unit cell = 0.0000 0.0000 0.4728 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e
siesta: 6 -92231.2651 -92231.1244 -92231.1326 0.0205 -3.5400
Dipole moment in unit cell = 0.0000 0.0000 0.4132 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e
siesta: 7 -92231.2622 -92231.2181 -92231.2264 0.0099 -3.5540
Dipole moment in unit cell = 0.0000 0.0000 0.4831 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e
siesta: 8 -92231.2620 -92231.2219 -92231.2301 0.0087 -3.5563
Dipole moment in unit cell = 0.0000 0.0000 0.4208 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e
siesta: 9 -92231.2598 -92231.2517 -92231.2599 0.0019 -3.5479
Dipole moment in unit cell = 0.0000 0.0000 0.4114 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000198 Ry/Bohr/e
siesta: 10 -92231.2599 -92231.2518 -92231.2601 0.0021 -3.5474
Dipole moment in unit cell = 0.0000 0.0000 0.4153 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e
siesta: 11 -92231.2596 -92231.2557 -92231.2640 0.0015 -3.5492
Dipole moment in unit cell = 0.0000 0.0000 0.4130 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e
siesta: 12 -92231.2595 -92231.2560 -92231.2643 0.0014 -3.5490
Dipole moment in unit cell = 0.0000 0.0000 0.4140 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e
siesta: 13 -92231.2595 -92231.2571 -92231.2653 0.0003 -3.5484
Dipole moment in unit cell = 0.0000 0.0000 0.4139 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e
siesta: E_KS(eV) = -92231.2581
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.456864 -4.520723 -0.270479
----------------------------------------
Max 1.384040
Res 0.365538 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.433666 constrained
Stress-tensor-Voigt (kbar): -21.25 -28.26 -14.18 -0.28 -1.08 0.93
(Free)E + p*V (eV/cell) -92190.9832
Target enthalpy (eV/cell) -92231.2664
mulliken: Mulliken Atomic and Orbital Populations:
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 0.499 0.204 1.975 1.979 1.976 1.975 1.975 0.007
0.005 0.003 0.004 0.009 0.240 0.163 0.212
2 11.243 0.464 0.221 1.977 1.979 1.974 1.974 1.970 0.008
0.005 0.003 0.004 0.008 0.237 0.187 0.232
3 11.193 0.470 0.205 1.978 1.978 1.974 1.982 1.973 0.008
0.005 0.002 0.003 0.009 0.236 0.157 0.217
4 11.294 0.495 0.210 1.978 1.976 1.976 1.974 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.219 0.246
5 11.221 0.470 0.212 1.979 1.980 1.974 1.979 1.972 0.006
0.004 0.002 0.002 0.008 0.235 0.176 0.221
6 11.228 0.469 0.213 1.979 1.981 1.973 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.179 0.227
13 11.206 0.398 0.211 1.982 1.976 1.976 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.223 0.235 0.221
15 11.225 0.399 0.213 1.982 1.975 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.006 0.241 0.240 0.214
17 11.253 0.430 0.208 1.981 1.976 1.976 1.983 1.974 0.003
0.006 0.007 0.005 0.006 0.227 0.240 0.229
19 11.223 0.389 0.218 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.240 0.218
21 11.199 0.349 0.282 1.984 1.975 1.962 1.973 1.977 0.003
0.007 0.006 0.006 0.005 0.216 0.215 0.237
23 11.219 0.383 0.221 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.214
25 11.200 0.382 0.216 1.982 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.232 0.226 0.229
26 11.201 0.382 0.220 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.226
27 11.202 0.371 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
28 11.175 0.353 0.232 1.981 1.973 1.976 1.982 1.974 0.005
0.006 0.006 0.004 0.006 0.235 0.223 0.219
29 11.207 0.375 0.225 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.232
30 11.196 0.371 0.225 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.226
37 11.233 0.440 0.187 1.983 1.975 1.975 1.980 1.976 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.228
39 11.209 0.400 0.206 1.983 1.974 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.230 0.231 0.224
41 11.216 0.406 0.207 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.006 0.006 0.225 0.234 0.227
43 11.205 0.395 0.208 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.230 0.231 0.223
45 11.201 0.393 0.210 1.981 1.977 1.976 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.224 0.231 0.226
47 11.210 0.411 0.199 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
49 11.172 0.336 0.238 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
50 11.170 0.331 0.242 1.980 1.975 1.976 1.980 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
51 11.175 0.335 0.240 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
52 11.170 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 0.227 0.225
53 11.171 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
54 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
61 11.156 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.155 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.159 0.312 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 0.230
67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
71 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.218
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 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.482 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.773 1.887 -0.047 1.703 1.850 1.642 -0.084 -0.136 -0.073
0.007 0.006 0.006 0.006 0.006
8 6.702 1.855 -0.032 1.722 1.715 1.670 -0.095 -0.087 -0.074
0.007 0.005 0.005 0.006 0.005
9 6.779 1.883 -0.046 1.700 1.849 1.660 -0.082 -0.133 -0.082
0.007 0.006 0.006 0.006 0.005
10 6.750 1.832 -0.030 1.766 1.752 1.681 -0.105 -0.095 -0.079
0.008 0.005 0.004 0.006 0.005
11 6.773 1.888 -0.047 1.701 1.854 1.642 -0.083 -0.138 -0.075
0.007 0.006 0.006 0.006 0.005
12 6.768 1.893 -0.049 1.666 1.861 1.664 -0.080 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
14 6.812 1.871 -0.049 1.747 1.741 1.777 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.007
16 6.794 1.876 -0.049 1.717 1.733 1.782 -0.090 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.809 1.872 -0.050 1.731 1.751 1.779 -0.098 -0.103 -0.108
0.008 0.007 0.005 0.008 0.007
20 6.799 1.873 -0.048 1.721 1.724 1.796 -0.092 -0.098 -0.111
0.008 0.006 0.005 0.008 0.006
22 6.772 1.877 -0.050 1.746 1.722 1.743 -0.101 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
24 6.806 1.873 -0.049 1.711 1.738 1.801 -0.090 -0.100 -0.113
0.008 0.007 0.005 0.008 0.006
31 6.798 1.863 -0.043 1.768 1.720 1.766 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.795 1.865 -0.043 1.762 1.732 1.753 -0.102 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.780 1.864 -0.041 1.766 1.696 1.765 -0.103 -0.098 -0.101
0.007 0.005 0.006 0.008 0.005
34 6.802 1.867 -0.045 1.757 1.740 1.758 -0.101 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
35 6.819 1.861 -0.045 1.781 1.723 1.777 -0.111 -0.093 -0.108
0.008 0.006 0.006 0.008 0.006
36 6.802 1.864 -0.044 1.761 1.739 1.757 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.813 1.860 -0.043 1.759 1.752 1.763 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
40 6.823 1.860 -0.044 1.751 1.755 1.782 -0.100 -0.104 -0.111
0.008 0.007 0.006 0.008 0.006
42 6.818 1.860 -0.044 1.757 1.763 1.762 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
44 6.825 1.859 -0.045 1.749 1.757 1.785 -0.100 -0.105 -0.111
0.008 0.007 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.761 1.761 1.762 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.821 1.860 -0.045 1.755 1.757 1.772 -0.100 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
55 6.825 1.858 -0.045 1.767 1.744 1.781 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.770 1.752 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.752 1.780 -0.105 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.833 1.858 -0.045 1.770 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.832 1.858 -0.045 1.768 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.767 1.754 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
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 6.842 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
79 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
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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.693 1.426 0.010 0.223 0.357 0.292 0.040 0.018 0.038
0.054 0.054 0.065 0.049 0.067
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 880 MB
siesta: ==============================
Begin CG move = 28
==============================
outcoor: Atomic coordinates (fractional):
1.01717988 0.66023275 0.38062952 1 1 Zn
0.50514740 0.66014977 0.37618902 1 2 Zn
0.99444919 0.32988491 0.37726347 1 3 Zn
0.50435275 0.33160260 0.38642356 1 4 Zn
1.00544879 0.99448063 0.37628030 1 5 Zn
0.50581804 0.99506003 0.37559320 1 6 Zn
0.68230641 0.66066046 0.39020596 2 7 O
0.20218265 0.62487266 0.39525706 2 8 O
0.68640498 0.32867850 0.39008689 2 9 O
0.17900657 0.33939178 0.38690929 2 10 O
0.68390612 0.99614767 0.39004109 2 11 O
0.18452888 0.99566911 0.39231547 2 12 O
0.24507932 0.15463704 0.35483831 1 13 Zn
0.43426476 0.16911868 0.35219084 2 14 O
0.73902189 0.82802776 0.35726614 1 15 Zn
0.93992636 0.81937103 0.35250533 2 16 O
0.23652012 0.82876015 0.36015395 1 17 Zn
0.42935044 0.82760179 0.34964975 2 18 O
0.73575768 0.49505905 0.35709548 1 19 Zn
0.93536509 0.50353735 0.35123950 2 20 O
0.23692649 0.50268406 0.34080036 1 21 Zn
0.42904785 0.48974594 0.34861416 2 22 O
0.73493848 0.16221397 0.35634804 1 23 Zn
0.93332479 0.16100067 0.34961841 2 24 O
0.49350315 0.16203027 0.28751402 1 25 Zn
0.99385406 0.82768513 0.28548757 1 26 Zn
0.49388027 0.82946054 0.28487829 1 27 Zn
0.97886461 0.49608067 0.28293059 1 28 Zn
0.49515570 0.49441734 0.28382406 1 29 Zn
0.99364938 0.16199017 0.28331037 1 30 Zn
0.18563388 0.16122718 0.29078505 2 31 O
0.68660671 0.82943084 0.29022727 2 32 O
0.18533282 0.82860891 0.29333561 2 33 O
0.68797579 0.49611809 0.28816902 2 34 O
0.17310025 0.49707569 0.28232812 2 35 O
0.68546071 0.16093035 0.28850675 2 36 O
0.24025525 0.99396853 0.25313086 1 37 Zn
0.43479493 0.99629045 0.25291076 2 38 O
0.73311315 0.66343797 0.25276479 1 39 Zn
0.93169641 0.66624053 0.25211534 2 40 O
0.24127818 0.67340117 0.25178387 1 41 Zn
0.43437909 0.66254863 0.25297930 2 42 O
0.73354884 0.32775766 0.25242659 1 43 Zn
0.93176759 0.32658452 0.25204847 2 44 O
0.24270108 0.32555207 0.25170511 1 45 Zn
0.43550291 0.32769262 0.25256676 2 46 O
0.74112602 0.99445469 0.25279902 1 47 Zn
0.93579917 0.99355609 0.25265091 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27124621 0.46405667 0.42426404 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.6036 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.2112 -92230.8813 -92230.8895 0.1271 -3.5818
Dipole moment in unit cell = -0.0000 -0.0000 -2.3615 D
Electric field for dipole correction = 0.000000 0.000000 0.001138 Ry/Bohr/e
siesta: 2 -92231.6277 -92231.0921 -92231.1004 0.0852 -3.6453
Dipole moment in unit cell = 0.0000 0.0000 0.0390 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000019 Ry/Bohr/e
siesta: 3 -92231.1900 -92230.9459 -92230.9545 0.0802 -3.5478
Dipole moment in unit cell = 0.0000 0.0000 0.0485 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000023 Ry/Bohr/e
siesta: 4 -92231.1888 -92230.9516 -92230.9600 0.0756 -3.5472
Dipole moment in unit cell = 0.0000 0.0000 0.4592 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e
siesta: 5 -92231.1872 -92231.0733 -92231.0817 0.0269 -3.5437
Dipole moment in unit cell = 0.0000 0.0000 0.3127 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000151 Ry/Bohr/e
siesta: 6 -92231.1839 -92231.0985 -92231.1068 0.0197 -3.5453
Dipole moment in unit cell = 0.0000 0.0000 0.3420 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000165 Ry/Bohr/e
siesta: 7 -92231.1813 -92231.1491 -92231.1574 0.0090 -3.5652
Dipole moment in unit cell = 0.0000 0.0000 0.3040 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000146 Ry/Bohr/e
siesta: 8 -92231.1803 -92231.1552 -92231.1636 0.0071 -3.5632
Dipole moment in unit cell = 0.0000 0.0000 0.3163 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000152 Ry/Bohr/e
siesta: 9 -92231.1788 -92231.1711 -92231.1794 0.0022 -3.5578
Dipole moment in unit cell = 0.0000 0.0000 0.3396 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000164 Ry/Bohr/e
siesta: 10 -92231.1785 -92231.1725 -92231.1808 0.0016 -3.5589
Dipole moment in unit cell = 0.0000 0.0000 0.3240 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000156 Ry/Bohr/e
siesta: 11 -92231.1784 -92231.1744 -92231.1828 0.0014 -3.5584
Dipole moment in unit cell = 0.0000 0.0000 0.3272 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000158 Ry/Bohr/e
siesta: 12 -92231.1784 -92231.1754 -92231.1837 0.0007 -3.5581
Dipole moment in unit cell = 0.0000 0.0000 0.3283 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000158 Ry/Bohr/e
siesta: 13 -92231.1784 -92231.1758 -92231.1841 0.0003 -3.5579
Dipole moment in unit cell = 0.0000 0.0000 0.3271 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000158 Ry/Bohr/e
siesta: E_KS(eV) = -92231.1774
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.787285 -4.887466 -0.558591
----------------------------------------
Max 1.384699
Res 0.386876 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.694960 constrained
Stress-tensor-Voigt (kbar): -20.40 -27.16 -13.18 -0.09 -0.81 0.61
(Free)E + p*V (eV/cell) -92192.7683
Target enthalpy (eV/cell) -92231.1857
mulliken: Mulliken Atomic and Orbital Populations:
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 0.502 0.205 1.974 1.979 1.977 1.975 1.976 0.007
0.005 0.003 0.004 0.009 0.241 0.161 0.211
2 11.249 0.469 0.219 1.978 1.979 1.974 1.973 1.970 0.008
0.005 0.003 0.004 0.008 0.237 0.189 0.233
3 11.197 0.471 0.204 1.978 1.978 1.974 1.982 1.972 0.008
0.005 0.002 0.003 0.009 0.235 0.158 0.219
4 11.300 0.513 0.200 1.978 1.977 1.977 1.975 1.967 0.008
0.006 0.004 0.007 0.007 0.219 0.218 0.245
5 11.223 0.475 0.210 1.979 1.980 1.974 1.980 1.972 0.006
0.004 0.002 0.002 0.008 0.235 0.175 0.221
6 11.230 0.470 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 0.227
13 11.204 0.398 0.210 1.982 1.976 1.976 1.981 1.974 0.004
0.006 0.007 0.006 0.006 0.223 0.235 0.221
15 11.229 0.407 0.210 1.982 1.975 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.006 0.241 0.240 0.214
17 11.260 0.439 0.208 1.981 1.976 1.976 1.983 1.974 0.003
0.006 0.007 0.005 0.006 0.224 0.240 0.230
19 11.228 0.399 0.214 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.006 0.242 0.240 0.217
21 11.199 0.357 0.281 1.984 1.976 1.961 1.973 1.976 0.003
0.008 0.005 0.007 0.005 0.213 0.211 0.238
23 11.223 0.391 0.217 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.215
25 11.197 0.378 0.218 1.982 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.231 0.227 0.229
26 11.201 0.385 0.219 1.981 1.974 1.977 1.979 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.224 0.225
27 11.203 0.370 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.227 0.231
28 11.178 0.363 0.226 1.981 1.973 1.976 1.982 1.974 0.005
0.006 0.006 0.004 0.006 0.235 0.223 0.218
29 11.205 0.370 0.228 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.229 0.232
30 11.196 0.375 0.223 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.225
37 11.242 0.452 0.183 1.984 1.975 1.975 1.980 1.976 0.004
0.007 0.007 0.006 0.006 0.225 0.234 0.228
39 11.211 0.404 0.204 1.984 1.974 1.975 1.982 1.976 0.003
0.007 0.007 0.005 0.005 0.231 0.231 0.224
41 11.221 0.412 0.205 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.007 0.006 0.006 0.224 0.234 0.228
43 11.206 0.398 0.206 1.984 1.974 1.975 1.982 1.976 0.003
0.006 0.007 0.005 0.006 0.230 0.231 0.223
45 11.207 0.403 0.206 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.006 0.006 0.223 0.231 0.226
47 11.212 0.416 0.196 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.223
49 11.173 0.340 0.236 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
50 11.170 0.332 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.229 0.223
51 11.178 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 0.228 0.226
52 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
53 11.172 0.331 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
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 0.235 0.228 0.224
61 11.156 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.155 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.159 0.312 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 0.230
67 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.151 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.228
71 11.153 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
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 0.218
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 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 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 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.772 1.888 -0.047 1.703 1.848 1.641 -0.084 -0.135 -0.073
0.007 0.006 0.006 0.006 0.006
8 6.718 1.842 -0.030 1.753 1.716 1.678 -0.105 -0.088 -0.075
0.006 0.006 0.004 0.005 0.005
9 6.781 1.881 -0.046 1.701 1.850 1.662 -0.083 -0.133 -0.082
0.007 0.005 0.006 0.006 0.006
10 6.737 1.831 -0.027 1.761 1.747 1.668 -0.103 -0.093 -0.074
0.007 0.005 0.003 0.005 0.005
11 6.771 1.890 -0.047 1.701 1.851 1.641 -0.083 -0.137 -0.075
0.007 0.006 0.006 0.006 0.005
12 6.766 1.894 -0.049 1.662 1.860 1.665 -0.079 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
14 6.812 1.872 -0.050 1.750 1.740 1.776 -0.102 -0.103 -0.106
0.008 0.006 0.006 0.008 0.007
16 6.789 1.877 -0.049 1.714 1.730 1.779 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.805 1.872 -0.049 1.731 1.750 1.776 -0.098 -0.103 -0.107
0.008 0.007 0.005 0.008 0.007
20 6.796 1.874 -0.048 1.722 1.720 1.795 -0.092 -0.098 -0.111
0.007 0.006 0.005 0.008 0.006
22 6.768 1.877 -0.050 1.748 1.721 1.738 -0.101 -0.098 -0.099
0.007 0.006 0.006 0.008 0.006
24 6.802 1.873 -0.048 1.710 1.735 1.800 -0.090 -0.100 -0.112
0.008 0.006 0.005 0.008 0.006
31 6.795 1.863 -0.042 1.769 1.718 1.763 -0.105 -0.100 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.794 1.865 -0.043 1.763 1.728 1.753 -0.102 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.778 1.865 -0.041 1.769 1.690 1.764 -0.104 -0.097 -0.100
0.007 0.005 0.006 0.008 0.005
34 6.799 1.868 -0.045 1.753 1.739 1.759 -0.099 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
35 6.816 1.861 -0.045 1.780 1.718 1.778 -0.112 -0.091 -0.108
0.008 0.006 0.006 0.008 0.006
36 6.800 1.865 -0.044 1.758 1.738 1.757 -0.101 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
38 6.809 1.860 -0.043 1.758 1.751 1.760 -0.101 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
40 6.819 1.860 -0.044 1.748 1.752 1.782 -0.099 -0.103 -0.111
0.008 0.006 0.006 0.008 0.006
42 6.817 1.860 -0.044 1.755 1.764 1.760 -0.101 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
44 6.822 1.859 -0.044 1.746 1.756 1.785 -0.098 -0.104 -0.112
0.008 0.007 0.006 0.008 0.006
46 6.819 1.861 -0.044 1.761 1.761 1.760 -0.102 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.818 1.861 -0.044 1.755 1.756 1.770 -0.100 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.823 1.859 -0.045 1.766 1.742 1.781 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.831 1.859 -0.045 1.770 1.750 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.769 1.751 1.781 -0.106 -0.105 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.834 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
59 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
60 6.828 1.858 -0.045 1.766 1.753 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.781 1.772 -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 1.779 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 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.052 1.764 1.720 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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -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 1.720 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -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 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.673 1.358 0.012 0.227 0.367 0.299 0.047 0.017 0.039
0.058 0.058 0.067 0.049 0.075
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 880 MB
siesta: ==============================
Begin CG move = 29
==============================
outcoor: Atomic coordinates (fractional):
1.01600808 0.66087982 0.37965430 1 1 Zn
0.50518978 0.66022716 0.37567351 1 2 Zn
0.99445387 0.32935589 0.37655115 1 3 Zn
0.50464336 0.33042658 0.38484436 1 4 Zn
1.00631527 0.99449836 0.37567568 1 5 Zn
0.50590967 0.99483140 0.37527848 1 6 Zn
0.68308379 0.66076942 0.38935602 2 7 O
0.19993772 0.62958316 0.39390015 2 8 O
0.68764564 0.32853019 0.38928955 2 9 O
0.18022996 0.33988828 0.38678931 2 10 O
0.68450430 0.99580015 0.38920633 2 11 O
0.18525121 0.99550622 0.39149018 2 12 O
0.24342504 0.15544537 0.35442382 1 13 Zn
0.43385953 0.16844572 0.35180386 2 14 O
0.73897122 0.82800314 0.35677530 1 15 Zn
0.93890291 0.82111810 0.35175829 2 16 O
0.23699911 0.82780521 0.35943657 1 17 Zn
0.42951695 0.82775497 0.34954427 2 18 O
0.73533115 0.49496299 0.35616225 1 19 Zn
0.93421643 0.50197492 0.35078394 2 20 O
0.23667930 0.50336935 0.34144097 1 21 Zn
0.42894263 0.49035898 0.34895357 2 22 O
0.73492612 0.16214313 0.35560103 1 23 Zn
0.93306115 0.16064456 0.34958293 2 24 O
0.49377431 0.16195515 0.28679841 1 25 Zn
0.99374061 0.82799149 0.28509841 1 26 Zn
0.49395029 0.82926414 0.28470614 1 27 Zn
0.98032835 0.49584864 0.28296778 1 28 Zn
0.49562641 0.49443291 0.28385163 1 29 Zn
0.99341550 0.16167808 0.28344893 1 30 Zn
0.18622897 0.16136507 0.28996527 2 31 O
0.68680792 0.82930049 0.28956131 2 32 O
0.18643022 0.82841577 0.29256957 2 33 O
0.68832356 0.49585215 0.28795999 2 34 O
0.17322356 0.49643099 0.28221031 2 35 O
0.68601337 0.16111159 0.28823180 2 36 O
0.24067975 0.99387959 0.25289995 1 37 Zn
0.43473332 0.99584217 0.25260430 2 38 O
0.73539078 0.66321556 0.25255985 1 39 Zn
0.93252312 0.66555691 0.25207318 2 40 O
0.24189509 0.67109132 0.25189350 1 41 Zn
0.43454452 0.66234533 0.25271034 2 42 O
0.73581910 0.32771389 0.25229345 1 43 Zn
0.93256711 0.32653071 0.25204307 2 44 O
0.24301471 0.32575824 0.25179738 1 45 Zn
0.43520414 0.32806999 0.25236529 2 46 O
0.74143852 0.99454438 0.25262519 1 47 Zn
0.93592757 0.99389814 0.25257190 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27522041 0.45472552 0.42476470 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 30
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.7141 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.2975 -92231.4799 -92231.4882 0.1353 -3.5422
Dipole moment in unit cell = -0.0000 -0.0000 -2.8995 D
Electric field for dipole correction = 0.000000 0.000000 0.001397 Ry/Bohr/e
siesta: 2 -92231.8397 -92231.1427 -92231.1509 0.2530 -3.7460
Dipole moment in unit cell = -0.0000 -0.0000 -0.0099 D
Electric field for dipole correction = 0.000000 0.000000 0.000005 Ry/Bohr/e
siesta: 3 -92231.2738 -92231.4327 -92231.4413 0.0588 -3.5460
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: 4 -92231.2731 -92231.4326 -92231.4410 0.0595 -3.5460
Dipole moment in unit cell = 0.0000 0.0000 0.2868 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000138 Ry/Bohr/e
siesta: 5 -92231.2702 -92231.3436 -92231.3520 0.0326 -3.5705
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: 6 -92231.2723 -92231.3209 -92231.3292 0.0227 -3.5830
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: 7 -92231.2634 -92231.2828 -92231.2910 0.0142 -3.5566
Dipole moment in unit cell = 0.0000 0.0000 0.3698 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000178 Ry/Bohr/e
siesta: 8 -92231.2633 -92231.2642 -92231.2725 0.0101 -3.5420
Dipole moment in unit cell = 0.0000 0.0000 0.4753 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e
siesta: 9 -92231.2610 -92231.2541 -92231.2624 0.0042 -3.5491
Dipole moment in unit cell = 0.0000 0.0000 0.4158 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e
siesta: 10 -92231.2608 -92231.2524 -92231.2607 0.0022 -3.5488
Dipole moment in unit cell = 0.0000 0.0000 0.4111 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000198 Ry/Bohr/e
siesta: 11 -92231.2606 -92231.2546 -92231.2629 0.0016 -3.5489
Dipole moment in unit cell = 0.0000 0.0000 0.4068 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000196 Ry/Bohr/e
siesta: 12 -92231.2606 -92231.2549 -92231.2632 0.0013 -3.5489
Dipole moment in unit cell = 0.0000 0.0000 0.4041 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000195 Ry/Bohr/e
siesta: 13 -92231.2605 -92231.2577 -92231.2660 0.0003 -3.5497
Dipole moment in unit cell = 0.0000 0.0000 0.4048 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000195 Ry/Bohr/e
siesta: E_KS(eV) = -92231.2578
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.487794 -4.545435 -0.305680
----------------------------------------
Max 1.384045
Res 0.366542 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.457088 constrained
Stress-tensor-Voigt (kbar): -21.18 -28.15 -14.08 -0.27 -1.07 0.90
(Free)E + p*V (eV/cell) -92191.1635
Target enthalpy (eV/cell) -92231.2660
mulliken: Mulliken Atomic and Orbital Populations:
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 0.499 0.204 1.975 1.979 1.977 1.975 1.975 0.007
0.005 0.003 0.004 0.009 0.240 0.162 0.212
2 11.243 0.465 0.221 1.977 1.979 1.974 1.974 1.970 0.008
0.005 0.003 0.004 0.008 0.237 0.187 0.232
3 11.194 0.470 0.205 1.978 1.978 1.974 1.982 1.973 0.008
0.005 0.002 0.003 0.009 0.236 0.157 0.217
4 11.294 0.497 0.209 1.978 1.976 1.976 1.974 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.219 0.246
5 11.221 0.471 0.212 1.979 1.980 1.974 1.979 1.972 0.006
0.004 0.002 0.002 0.008 0.235 0.176 0.221
6 11.228 0.469 0.213 1.979 1.981 1.973 1.979 1.971 0.007
0.004 0.002 0.002 0.008 0.233 0.179 0.227
13 11.206 0.398 0.211 1.982 1.976 1.976 1.981 1.975 0.004
0.007 0.007 0.005 0.006 0.223 0.235 0.221
15 11.225 0.400 0.213 1.982 1.975 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.006 0.241 0.240 0.214
17 11.254 0.431 0.208 1.981 1.976 1.976 1.983 1.974 0.003
0.006 0.007 0.005 0.006 0.227 0.240 0.229
19 11.224 0.390 0.218 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.240 0.218
21 11.198 0.350 0.282 1.984 1.975 1.962 1.973 1.976 0.003
0.007 0.006 0.006 0.005 0.216 0.214 0.237
23 11.219 0.383 0.221 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.242 0.214
25 11.200 0.381 0.217 1.982 1.975 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.232 0.226 0.229
26 11.201 0.382 0.220 1.981 1.974 1.977 1.979 1.975 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.226
27 11.202 0.370 0.224 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.237 0.226 0.231
28 11.176 0.354 0.231 1.981 1.973 1.976 1.982 1.974 0.005
0.006 0.006 0.004 0.006 0.235 0.223 0.219
29 11.207 0.375 0.226 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.232
30 11.196 0.372 0.225 1.980 1.974 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.226
37 11.234 0.441 0.187 1.983 1.975 1.975 1.980 1.976 0.004
0.007 0.007 0.006 0.006 0.225 0.233 0.228
39 11.209 0.400 0.206 1.984 1.974 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.230 0.231 0.224
41 11.217 0.406 0.207 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.006 0.006 0.225 0.234 0.227
43 11.205 0.395 0.208 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.230 0.231 0.223
45 11.201 0.394 0.210 1.981 1.977 1.976 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.224 0.231 0.226
47 11.210 0.411 0.199 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
49 11.172 0.336 0.238 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
50 11.170 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 0.224
51 11.175 0.335 0.240 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
52 11.170 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 0.227 0.225
53 11.171 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
54 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.225
61 11.156 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.155 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.159 0.312 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 0.230
67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.151 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
71 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.218
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 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.482 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.773 1.887 -0.047 1.703 1.850 1.642 -0.084 -0.136 -0.073
0.007 0.006 0.006 0.006 0.006
8 6.702 1.853 -0.031 1.724 1.715 1.671 -0.095 -0.087 -0.074
0.007 0.005 0.005 0.006 0.005
9 6.779 1.883 -0.046 1.700 1.849 1.660 -0.082 -0.133 -0.082
0.007 0.006 0.006 0.006 0.005
10 6.749 1.832 -0.029 1.766 1.752 1.679 -0.105 -0.094 -0.078
0.008 0.005 0.004 0.006 0.005
11 6.773 1.888 -0.047 1.701 1.854 1.642 -0.083 -0.138 -0.075
0.007 0.006 0.006 0.006 0.005
12 6.768 1.893 -0.049 1.665 1.861 1.664 -0.080 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
14 6.812 1.871 -0.049 1.747 1.741 1.777 -0.101 -0.103 -0.107
0.008 0.006 0.006 0.008 0.007
16 6.794 1.876 -0.049 1.717 1.733 1.782 -0.090 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.809 1.872 -0.050 1.731 1.751 1.779 -0.098 -0.103 -0.108
0.008 0.007 0.005 0.008 0.007
20 6.798 1.873 -0.048 1.722 1.723 1.796 -0.092 -0.098 -0.111
0.008 0.006 0.005 0.008 0.006
22 6.771 1.877 -0.050 1.746 1.722 1.743 -0.101 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
24 6.806 1.873 -0.049 1.711 1.738 1.801 -0.090 -0.100 -0.113
0.008 0.006 0.005 0.008 0.006
31 6.797 1.863 -0.043 1.768 1.720 1.765 -0.105 -0.100 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.795 1.865 -0.043 1.762 1.732 1.753 -0.102 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.780 1.864 -0.041 1.766 1.696 1.765 -0.103 -0.098 -0.101
0.007 0.005 0.006 0.008 0.005
34 6.801 1.867 -0.045 1.757 1.740 1.758 -0.100 -0.105 -0.103
0.007 0.006 0.006 0.008 0.006
35 6.819 1.861 -0.045 1.781 1.723 1.777 -0.111 -0.093 -0.108
0.008 0.006 0.006 0.008 0.006
36 6.801 1.864 -0.044 1.760 1.739 1.757 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.812 1.860 -0.043 1.759 1.752 1.763 -0.102 -0.104 -0.105
0.007 0.006 0.006 0.008 0.006
40 6.823 1.859 -0.044 1.751 1.755 1.782 -0.100 -0.104 -0.111
0.008 0.006 0.006 0.008 0.006
42 6.818 1.860 -0.044 1.757 1.763 1.761 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
44 6.825 1.859 -0.045 1.749 1.757 1.785 -0.099 -0.105 -0.111
0.008 0.007 0.006 0.008 0.006
46 6.820 1.860 -0.044 1.761 1.761 1.762 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.820 1.860 -0.045 1.755 1.757 1.772 -0.100 -0.105 -0.108
0.008 0.007 0.006 0.008 0.006
55 6.825 1.859 -0.045 1.767 1.744 1.781 -0.105 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.831 1.858 -0.045 1.770 1.752 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.831 1.858 -0.045 1.768 1.752 1.781 -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 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 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
60 6.829 1.858 -0.045 1.767 1.754 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
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 6.842 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
79 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
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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.693 1.421 0.010 0.224 0.358 0.292 0.041 0.018 0.038
0.055 0.054 0.065 0.049 0.068
mulliken: Qtot = 867.000
cgvc: Finished line minimization 11. Mean atomic displacement = 0.0413
* Maximum dynamic memory allocated = 882 MB
siesta: ==============================
Begin CG move = 30
==============================
outcoor: Atomic coordinates (fractional):
1.01490965 0.65917608 0.38066746 1 1 Zn
0.50455362 0.65975260 0.37673446 1 2 Zn
0.99344663 0.32942308 0.37680066 1 3 Zn
0.50269799 0.33262216 0.38615722 1 4 Zn
1.00448720 0.99499562 0.37690960 1 5 Zn
0.50595013 0.99513184 0.37603098 1 6 Zn
0.68346833 0.66160506 0.38963839 2 7 O
0.20279811 0.62535838 0.39581286 2 8 O
0.68795580 0.32842207 0.38970232 2 9 O
0.18271468 0.34036762 0.38735719 2 10 O
0.68524973 0.99523222 0.38934280 2 11 O
0.18552171 0.99575272 0.39155892 2 12 O
0.24420434 0.15387790 0.35597519 1 13 Zn
0.43476351 0.16788159 0.35286903 2 14 O
0.73902789 0.82737460 0.35692311 1 15 Zn
0.93840217 0.82052982 0.35316681 2 16 O
0.23753110 0.82892274 0.35974633 1 17 Zn
0.42764259 0.82721097 0.35057796 2 18 O
0.73680098 0.49618640 0.35640839 1 19 Zn
0.93519934 0.50207224 0.35151398 2 20 O
0.23694042 0.50195586 0.34062449 1 21 Zn
0.42859572 0.49104005 0.34882706 2 22 O
0.73584823 0.16122708 0.35637666 1 23 Zn
0.93265128 0.16168314 0.35003898 2 24 O
0.49409073 0.16238264 0.28649955 1 25 Zn
0.99418335 0.82734953 0.28616520 1 26 Zn
0.49514317 0.82900548 0.28501238 1 27 Zn
0.97764599 0.49605755 0.28382929 1 28 Zn
0.49525679 0.49431036 0.28376406 1 29 Zn
0.99461108 0.16195237 0.28369703 1 30 Zn
0.18658080 0.16224391 0.28991787 2 31 O
0.68669729 0.82961858 0.29001065 2 32 O
0.18598343 0.82779034 0.29267630 2 33 O
0.68778941 0.49534545 0.28859250 2 34 O
0.17539300 0.49777651 0.28130289 2 35 O
0.68586679 0.16088763 0.28865020 2 36 O
0.24018479 0.99470335 0.25327233 1 37 Zn
0.43373395 0.99716280 0.25297246 2 38 O
0.73481834 0.66387039 0.25250655 1 39 Zn
0.92984799 0.66650552 0.25159544 2 40 O
0.24093398 0.67277207 0.25160006 1 41 Zn
0.43402348 0.66226824 0.25268267 2 42 O
0.73409168 0.32734370 0.25229598 1 43 Zn
0.92981578 0.32630770 0.25161223 2 44 O
0.24264427 0.32572479 0.25153353 1 45 Zn
0.43523558 0.32657219 0.25265726 2 46 O
0.74121805 0.99449958 0.25259396 1 47 Zn
0.93526768 0.99344456 0.25238518 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27103538 0.46495437 0.42405311 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.8310 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4217 -92231.0823 -92231.0905 0.1648 -3.6070
Dipole moment in unit cell = -0.0000 -0.0000 -4.9535 D
Electric field for dipole correction = 0.000000 0.000000 0.002387 Ry/Bohr/e
siesta: 2 -92232.7564 -92231.0821 -92231.0902 0.0874 -3.9640
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: 3 -92231.3810 -92231.1412 -92231.1500 0.1137 -3.5426
Dipole moment in unit cell = -0.0000 -0.0000 -0.1906 D
Electric field for dipole correction = 0.000000 0.000000 0.000092 Ry/Bohr/e
siesta: 4 -92231.3752 -92231.1380 -92231.1464 0.1166 -3.5449
Dipole moment in unit cell = -0.0000 -0.0000 -0.5560 D
Electric field for dipole correction = 0.000000 0.000000 0.000268 Ry/Bohr/e
siesta: 5 -92231.3998 -92231.1912 -92231.1996 0.0497 -3.5343
Dipole moment in unit cell = 0.0000 0.0000 0.6351 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000306 Ry/Bohr/e
siesta: 6 -92231.3606 -92231.2362 -92231.2447 0.0256 -3.5438
Dipole moment in unit cell = 0.0000 0.0000 0.6736 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e
siesta: 7 -92231.3596 -92231.2417 -92231.2499 0.0245 -3.5478
Dipole moment in unit cell = 0.0000 0.0000 0.3578 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000172 Ry/Bohr/e
siesta: 8 -92231.3524 -92231.3075 -92231.3158 0.0082 -3.5667
Dipole moment in unit cell = 0.0000 0.0000 0.3618 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000174 Ry/Bohr/e
siesta: 9 -92231.3513 -92231.3116 -92231.3198 0.0079 -3.5648
Dipole moment in unit cell = 0.0000 0.0000 0.3127 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000151 Ry/Bohr/e
siesta: 10 -92231.3481 -92231.3320 -92231.3403 0.0037 -3.5602
Dipole moment in unit cell = 0.0000 0.0000 0.3341 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000161 Ry/Bohr/e
siesta: 11 -92231.3477 -92231.3359 -92231.3442 0.0019 -3.5606
Dipole moment in unit cell = 0.0000 0.0000 0.3425 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000165 Ry/Bohr/e
siesta: 12 -92231.3477 -92231.3386 -92231.3469 0.0011 -3.5608
Dipole moment in unit cell = 0.0000 0.0000 0.3399 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000164 Ry/Bohr/e
siesta: 13 -92231.3476 -92231.3420 -92231.3503 0.0006 -3.5592
Dipole moment in unit cell = 0.0000 0.0000 0.3401 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000164 Ry/Bohr/e
siesta: 14 -92231.3476 -92231.3420 -92231.3503 0.0005 -3.5592
Dipole moment in unit cell = 0.0000 0.0000 0.3361 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000162 Ry/Bohr/e
siesta: 15 -92231.3476 -92231.3452 -92231.3534 0.0002 -3.5595
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: E_KS(eV) = -92231.3455
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.353336 -4.689421 -1.019420
----------------------------------------
Max 1.387860
Res 0.363428 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.440736 constrained
Stress-tensor-Voigt (kbar): -20.01 -27.61 -12.94 -0.24 -0.78 1.12
(Free)E + p*V (eV/cell) -92193.0543
Target enthalpy (eV/cell) -92231.3538
mulliken: Mulliken Atomic and Orbital Populations:
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 0.516 0.199 1.975 1.979 1.977 1.976 1.976 0.007
0.005 0.003 0.004 0.009 0.239 0.159 0.211
2 11.246 0.470 0.217 1.977 1.979 1.974 1.974 1.970 0.008
0.005 0.003 0.005 0.008 0.236 0.187 0.233
3 11.199 0.477 0.203 1.977 1.977 1.974 1.982 1.973 0.008
0.005 0.002 0.003 0.009 0.234 0.156 0.218
4 11.307 0.524 0.194 1.978 1.976 1.977 1.975 1.968 0.008
0.006 0.004 0.007 0.008 0.220 0.218 0.245
5 11.221 0.479 0.207 1.979 1.980 1.974 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.172 0.220
6 11.226 0.468 0.212 1.979 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.002 0.008 0.234 0.178 0.228
13 11.208 0.403 0.208 1.982 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.234 0.221
15 11.221 0.392 0.216 1.982 1.975 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.241 0.214
17 11.252 0.433 0.209 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.223 0.239 0.231
19 11.225 0.393 0.216 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.241 0.215
21 11.209 0.373 0.273 1.985 1.976 1.961 1.973 1.976 0.003
0.008 0.006 0.007 0.005 0.213 0.212 0.238
23 11.216 0.382 0.221 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.213
25 11.197 0.379 0.217 1.982 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.229
26 11.214 0.403 0.210 1.981 1.975 1.977 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.225 0.225
27 11.211 0.387 0.216 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.236 0.226 0.231
28 11.195 0.387 0.215 1.982 1.973 1.977 1.982 1.976 0.004
0.006 0.007 0.004 0.006 0.236 0.222 0.218
29 11.206 0.375 0.225 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.235 0.228 0.232
30 11.207 0.390 0.216 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.223 0.226
37 11.234 0.442 0.187 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.228
39 11.210 0.401 0.205 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.225
41 11.209 0.394 0.212 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.234 0.228
43 11.204 0.393 0.209 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
45 11.198 0.387 0.213 1.981 1.976 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.224 0.231 0.226
47 11.211 0.413 0.198 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
49 11.175 0.341 0.236 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
50 11.167 0.329 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.223
51 11.176 0.336 0.239 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
52 11.168 0.329 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
53 11.173 0.332 0.241 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
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 0.224
61 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.155 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 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 0.230
67 11.153 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.150 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.228
71 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
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 0.218
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 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 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 6.774 1.886 -0.047 1.704 1.850 1.643 -0.084 -0.136 -0.074
0.007 0.006 0.006 0.006 0.006
8 6.710 1.840 -0.027 1.753 1.711 1.672 -0.104 -0.087 -0.074
0.006 0.006 0.004 0.005 0.005
9 6.775 1.882 -0.045 1.696 1.853 1.659 -0.081 -0.134 -0.084
0.007 0.005 0.006 0.006 0.005
10 6.737 1.831 -0.027 1.760 1.744 1.676 -0.103 -0.092 -0.077
0.007 0.005 0.004 0.005 0.005
11 6.777 1.887 -0.047 1.702 1.857 1.644 -0.083 -0.138 -0.076
0.007 0.006 0.006 0.006 0.005
12 6.772 1.890 -0.048 1.663 1.865 1.670 -0.079 -0.139 -0.080
0.007 0.006 0.006 0.006 0.005
14 6.807 1.872 -0.049 1.741 1.742 1.774 -0.099 -0.103 -0.105
0.008 0.006 0.005 0.008 0.006
16 6.790 1.877 -0.049 1.713 1.732 1.781 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.806 1.872 -0.049 1.735 1.754 1.769 -0.098 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
20 6.806 1.875 -0.050 1.726 1.724 1.801 -0.093 -0.099 -0.113
0.008 0.007 0.005 0.008 0.007
22 6.771 1.878 -0.051 1.749 1.722 1.740 -0.102 -0.099 -0.099
0.007 0.006 0.006 0.008 0.006
24 6.806 1.874 -0.050 1.710 1.737 1.801 -0.089 -0.101 -0.112
0.008 0.006 0.005 0.008 0.006
31 6.793 1.864 -0.042 1.764 1.723 1.759 -0.104 -0.101 -0.101
0.007 0.006 0.006 0.008 0.005
32 6.795 1.865 -0.044 1.766 1.732 1.749 -0.103 -0.104 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.780 1.865 -0.042 1.770 1.695 1.761 -0.104 -0.098 -0.099
0.007 0.005 0.006 0.008 0.005
34 6.799 1.868 -0.045 1.757 1.737 1.757 -0.101 -0.104 -0.103
0.007 0.006 0.006 0.008 0.005
35 6.814 1.862 -0.045 1.777 1.715 1.781 -0.110 -0.091 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.799 1.865 -0.043 1.758 1.738 1.755 -0.101 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
38 6.810 1.860 -0.043 1.758 1.752 1.760 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
40 6.817 1.860 -0.044 1.755 1.749 1.776 -0.101 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.815 1.860 -0.044 1.755 1.762 1.762 -0.101 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
44 6.818 1.860 -0.044 1.750 1.752 1.780 -0.100 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.822 1.861 -0.045 1.760 1.762 1.764 -0.102 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
48 6.814 1.861 -0.044 1.756 1.751 1.767 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.823 1.858 -0.044 1.766 1.744 1.781 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.751 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.753 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 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
60 6.829 1.858 -0.045 1.767 1.754 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
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 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.052 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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -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 1.720 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -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 1.642 -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 1.328 0.013 0.228 0.371 0.301 0.048 0.017 0.039
0.060 0.060 0.068 0.049 0.078
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 883 MB
siesta: ==============================
Begin CG move = 31
==============================
outcoor: Atomic coordinates (fractional):
1.01525207 0.65970719 0.38035163 1 1 Zn
0.50475193 0.65990054 0.37640372 1 2 Zn
0.99376062 0.32940213 0.37672288 1 3 Zn
0.50330442 0.33193772 0.38574795 1 4 Zn
1.00505707 0.99484061 0.37652495 1 5 Zn
0.50593752 0.99503819 0.37579640 1 6 Zn
0.68334846 0.66134456 0.38955036 2 7 O
0.20190643 0.62667539 0.39521661 2 8 O
0.68785911 0.32845577 0.38957364 2 9 O
0.18194011 0.34021819 0.38718017 2 10 O
0.68501735 0.99540927 0.38930026 2 11 O
0.18543739 0.99567588 0.39153749 2 12 O
0.24396141 0.15436653 0.35549157 1 13 Zn
0.43448171 0.16805745 0.35253698 2 14 O
0.73901022 0.82757053 0.35687704 1 15 Zn
0.93855827 0.82071321 0.35272773 2 16 O
0.23736526 0.82857437 0.35964977 1 17 Zn
0.42822689 0.82738055 0.35025572 2 18 O
0.73634278 0.49580502 0.35633166 1 19 Zn
0.93489293 0.50204190 0.35128640 2 20 O
0.23685902 0.50239649 0.34087901 1 21 Zn
0.42870387 0.49082774 0.34886649 2 22 O
0.73556078 0.16151264 0.35613487 1 23 Zn
0.93277905 0.16135938 0.34989681 2 24 O
0.49399209 0.16224938 0.28659272 1 25 Zn
0.99404533 0.82754965 0.28583264 1 26 Zn
0.49477131 0.82908611 0.28491691 1 27 Zn
0.97848217 0.49599243 0.28356073 1 28 Zn
0.49537201 0.49434856 0.28379135 1 29 Zn
0.99423838 0.16186686 0.28361969 1 30 Zn
0.18647113 0.16196995 0.28993265 2 31 O
0.68673178 0.82951942 0.28987058 2 32 O
0.18612271 0.82798531 0.29264303 2 33 O
0.68795592 0.49550340 0.28839533 2 34 O
0.17471672 0.49735707 0.28158576 2 35 O
0.68591249 0.16095744 0.28851977 2 36 O
0.24033909 0.99444656 0.25315624 1 37 Zn
0.43404548 0.99675111 0.25285769 2 38 O
0.73499679 0.66366626 0.25252317 1 39 Zn
0.93068192 0.66620981 0.25174437 2 40 O
0.24123359 0.67224812 0.25169154 1 41 Zn
0.43418591 0.66229227 0.25269129 2 42 O
0.73463018 0.32745910 0.25229519 1 43 Zn
0.93067346 0.32637722 0.25174653 2 44 O
0.24275975 0.32573522 0.25161578 1 45 Zn
0.43522578 0.32703911 0.25256625 2 46 O
0.74128678 0.99451355 0.25260370 1 47 Zn
0.93547339 0.99358596 0.25244339 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27233999 0.46176569 0.42427494 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.3632 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000175 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.3684 -92231.4098 -92231.4180 0.0598 -3.5485
Dipole moment in unit cell = 0.0000 0.0000 0.4780 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e
siesta: 2 -92231.3932 -92231.3500 -92231.3583 0.0650 -3.6040
Dipole moment in unit cell = 0.0000 0.0000 0.4080 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000197 Ry/Bohr/e
siesta: 3 -92231.3647 -92231.3849 -92231.3930 0.0131 -3.5736
Dipole moment in unit cell = 0.0000 0.0000 0.2241 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000108 Ry/Bohr/e
siesta: 4 -92231.3637 -92231.3736 -92231.3818 0.0108 -3.5617
Dipole moment in unit cell = 0.0000 0.0000 0.1772 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000085 Ry/Bohr/e
siesta: 5 -92231.3641 -92231.3691 -92231.3774 0.0150 -3.5588
Dipole moment in unit cell = 0.0000 0.0000 0.3514 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000169 Ry/Bohr/e
siesta: 6 -92231.3626 -92231.3619 -92231.3702 0.0052 -3.5551
Dipole moment in unit cell = 0.0000 0.0000 0.3446 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000166 Ry/Bohr/e
siesta: 7 -92231.3626 -92231.3616 -92231.3698 0.0040 -3.5538
Dipole moment in unit cell = 0.0000 0.0000 0.3713 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000179 Ry/Bohr/e
siesta: 8 -92231.3620 -92231.3599 -92231.3682 0.0012 -3.5564
Dipole moment in unit cell = 0.0000 0.0000 0.3624 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000175 Ry/Bohr/e
siesta: 9 -92231.3620 -92231.3600 -92231.3683 0.0011 -3.5559
Dipole moment in unit cell = 0.0000 0.0000 0.3554 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000171 Ry/Bohr/e
siesta: 10 -92231.3619 -92231.3607 -92231.3690 0.0005 -3.5562
Dipole moment in unit cell = 0.0000 0.0000 0.3572 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000172 Ry/Bohr/e
siesta: 11 -92231.3619 -92231.3607 -92231.3690 0.0005 -3.5563
Dipole moment in unit cell = 0.0000 0.0000 0.3539 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000171 Ry/Bohr/e
siesta: 12 -92231.3619 -92231.3612 -92231.3695 0.0001 -3.5566
Dipole moment in unit cell = 0.0000 0.0000 0.3556 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000171 Ry/Bohr/e
siesta: E_KS(eV) = -92231.3613
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.446731 -4.589443 -0.497082
----------------------------------------
Max 1.386818
Res 0.358395 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.305594 constrained
Stress-tensor-Voigt (kbar): -20.33 -27.68 -13.29 -0.29 -0.91 1.07
(Free)E + p*V (eV/cell) -92192.5983
Target enthalpy (eV/cell) -92231.3696
mulliken: Mulliken Atomic and Orbital Populations:
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 0.511 0.201 1.975 1.979 1.977 1.976 1.976 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.212
2 11.245 0.468 0.218 1.977 1.979 1.974 1.974 1.970 0.008
0.005 0.003 0.004 0.008 0.236 0.187 0.233
3 11.197 0.475 0.203 1.978 1.977 1.974 1.982 1.973 0.008
0.005 0.002 0.003 0.009 0.234 0.156 0.218
4 11.303 0.515 0.198 1.978 1.976 1.977 1.975 1.968 0.008
0.006 0.004 0.007 0.008 0.220 0.218 0.245
5 11.221 0.476 0.209 1.979 1.980 1.974 1.980 1.972 0.006
0.004 0.002 0.002 0.008 0.234 0.173 0.221
6 11.227 0.469 0.212 1.979 1.981 1.973 1.980 1.970 0.007
0.004 0.002 0.002 0.008 0.234 0.179 0.227
13 11.208 0.402 0.209 1.982 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.235 0.221
15 11.222 0.395 0.215 1.982 1.975 1.978 1.982 1.974 0.003
0.006 0.007 0.004 0.005 0.242 0.241 0.214
17 11.252 0.433 0.208 1.981 1.976 1.976 1.983 1.974 0.003
0.006 0.007 0.005 0.006 0.224 0.239 0.230
19 11.225 0.392 0.216 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.244 0.241 0.216
21 11.205 0.366 0.276 1.985 1.976 1.961 1.973 1.976 0.003
0.008 0.006 0.007 0.005 0.214 0.213 0.238
23 11.217 0.382 0.221 1.983 1.974 1.978 1.982 1.974 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.213
25 11.198 0.380 0.217 1.982 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.229
26 11.210 0.397 0.213 1.981 1.974 1.977 1.979 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.225 0.225
27 11.208 0.382 0.219 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.231
28 11.189 0.377 0.220 1.982 1.973 1.977 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.218
29 11.207 0.375 0.225 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.235 0.228 0.232
30 11.203 0.384 0.219 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
37 11.234 0.442 0.187 1.983 1.975 1.976 1.981 1.976 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.228
39 11.210 0.401 0.205 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.225
41 11.211 0.398 0.211 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.225 0.234 0.228
43 11.204 0.394 0.208 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.006 0.230 0.231 0.224
45 11.199 0.390 0.212 1.981 1.976 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.224 0.231 0.226
47 11.211 0.413 0.198 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
49 11.174 0.340 0.236 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.225
50 11.168 0.329 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.223
51 11.176 0.336 0.239 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
52 11.169 0.329 0.242 1.980 1.975 1.976 1.980 1.975 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.224
53 11.173 0.331 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
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 0.235 0.228 0.224
61 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.155 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 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 0.230
67 11.153 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
69 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.228
71 11.153 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
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 0.218
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 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 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 6.774 1.887 -0.047 1.704 1.850 1.643 -0.084 -0.136 -0.074
0.007 0.006 0.006 0.006 0.006
8 6.705 1.844 -0.028 1.742 1.711 1.671 -0.101 -0.087 -0.074
0.006 0.006 0.004 0.005 0.005
9 6.776 1.882 -0.046 1.697 1.852 1.659 -0.082 -0.134 -0.083
0.007 0.005 0.006 0.006 0.005
10 6.741 1.831 -0.028 1.762 1.747 1.677 -0.104 -0.093 -0.078
0.007 0.005 0.004 0.005 0.005
11 6.776 1.888 -0.047 1.701 1.856 1.644 -0.083 -0.138 -0.076
0.007 0.006 0.006 0.006 0.005
12 6.771 1.891 -0.049 1.664 1.864 1.668 -0.079 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.808 1.872 -0.049 1.743 1.741 1.775 -0.100 -0.103 -0.106
0.008 0.006 0.005 0.008 0.007
16 6.791 1.876 -0.049 1.714 1.732 1.781 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.807 1.872 -0.049 1.734 1.753 1.772 -0.098 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
20 6.803 1.874 -0.050 1.725 1.724 1.800 -0.092 -0.099 -0.112
0.008 0.006 0.005 0.008 0.006
22 6.771 1.878 -0.050 1.748 1.722 1.741 -0.101 -0.099 -0.100
0.007 0.006 0.006 0.008 0.006
24 6.806 1.874 -0.049 1.711 1.738 1.801 -0.090 -0.101 -0.113
0.008 0.006 0.005 0.008 0.006
31 6.794 1.863 -0.042 1.765 1.722 1.761 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.795 1.865 -0.043 1.765 1.732 1.750 -0.102 -0.103 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.780 1.865 -0.042 1.769 1.696 1.762 -0.104 -0.098 -0.100
0.007 0.005 0.006 0.008 0.005
34 6.799 1.867 -0.045 1.757 1.738 1.757 -0.101 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
35 6.815 1.862 -0.045 1.778 1.717 1.780 -0.110 -0.091 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.800 1.864 -0.044 1.759 1.739 1.756 -0.101 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
38 6.811 1.860 -0.043 1.758 1.752 1.761 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
40 6.819 1.860 -0.044 1.753 1.751 1.778 -0.101 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.816 1.860 -0.044 1.755 1.762 1.762 -0.101 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
44 6.820 1.859 -0.044 1.749 1.753 1.782 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
46 6.821 1.860 -0.045 1.761 1.762 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.816 1.861 -0.044 1.756 1.753 1.769 -0.101 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.824 1.858 -0.044 1.766 1.744 1.781 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.751 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.832 1.858 -0.045 1.769 1.753 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.767 1.754 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
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 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.052 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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -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 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.642 -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 2.674 1.359 0.012 0.227 0.368 0.299 0.047 0.017 0.038
0.058 0.058 0.067 0.049 0.075
mulliken: Qtot = 867.000
cgvc: Finished line minimization 12. Mean atomic displacement = 0.0284
* Maximum dynamic memory allocated = 885 MB
siesta: ==============================
Begin CG move = 32
==============================
outcoor: Atomic coordinates (fractional):
1.01568684 0.65985760 0.38048802 1 1 Zn
0.50442808 0.65918862 0.37719492 1 2 Zn
0.99630300 0.32852437 0.37661206 1 3 Zn
0.50346786 0.33413419 0.38678297 1 4 Zn
1.00533615 0.99558717 0.37731576 1 5 Zn
0.50652979 0.99432622 0.37687132 1 6 Zn
0.68435195 0.66191051 0.38908882 2 7 O
0.20099592 0.62788023 0.39552425 2 8 O
0.68864235 0.32914372 0.38908769 2 9 O
0.18409778 0.34142183 0.38738529 2 10 O
0.68652251 0.99351451 0.38873117 2 11 O
0.18467104 0.99458420 0.39111697 2 12 O
0.24337479 0.15469536 0.35663460 1 13 Zn
0.43509792 0.16727552 0.35322155 2 14 O
0.73870260 0.82764152 0.35661790 1 15 Zn
0.93773256 0.82192829 0.35358555 2 16 O
0.23781037 0.82788282 0.35889727 1 17 Zn
0.42730578 0.82721799 0.35142187 2 18 O
0.73508217 0.49525371 0.35578024 1 19 Zn
0.93451966 0.50048324 0.35154293 2 20 O
0.23713834 0.50111113 0.34073144 1 21 Zn
0.42835314 0.49275956 0.34901122 2 22 O
0.73467748 0.16197687 0.35563327 1 23 Zn
0.93273443 0.16090897 0.35041058 2 24 O
0.49458515 0.16214009 0.28650475 1 25 Zn
0.99286007 0.82770951 0.28681841 1 26 Zn
0.49400130 0.82910408 0.28554525 1 27 Zn
0.97550014 0.49592564 0.28339569 1 28 Zn
0.49558616 0.49408138 0.28384934 1 29 Zn
0.99366904 0.16167368 0.28372768 1 30 Zn
0.18794500 0.16327783 0.28962858 2 31 O
0.68706035 0.82969979 0.28961289 2 32 O
0.18684402 0.82741781 0.29223303 2 33 O
0.68815876 0.49542576 0.28886633 2 34 O
0.17423482 0.49832537 0.28026630 2 35 O
0.68662501 0.16050802 0.28882999 2 36 O
0.23954924 0.99493283 0.25350287 1 37 Zn
0.43320314 0.99617229 0.25293218 2 38 O
0.73647628 0.66354333 0.25241177 1 39 Zn
0.92939384 0.66620918 0.25186956 2 40 O
0.24086899 0.67102272 0.25157998 1 41 Zn
0.43391965 0.66274268 0.25238976 2 42 O
0.73615918 0.32717151 0.25232767 1 43 Zn
0.92909333 0.32671859 0.25181450 2 44 O
0.24310354 0.32583024 0.25165625 1 45 Zn
0.43476112 0.32676593 0.25239328 2 46 O
0.74126587 0.99502912 0.25251150 1 47 Zn
0.93566966 0.99318701 0.25265271 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27258562 0.46470588 0.42436735 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.7330 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4522 -92231.2775 -92231.2857 0.0310 -3.5548
Dipole moment in unit cell = -0.0000 -0.0000 -1.9616 D
Electric field for dipole correction = 0.000000 0.000000 0.000945 Ry/Bohr/e
siesta: 2 -92231.7981 -92231.3445 -92231.3527 0.0468 -3.6253
Dipole moment in unit cell = 0.0000 0.0000 0.2301 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000111 Ry/Bohr/e
siesta: 3 -92231.4319 -92231.3096 -92231.3182 0.0222 -3.5344
Dipole moment in unit cell = 0.0000 0.0000 0.2331 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000112 Ry/Bohr/e
siesta: 4 -92231.4306 -92231.3128 -92231.3210 0.0211 -3.5344
Dipole moment in unit cell = 0.0000 0.0000 0.5841 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e
siesta: 5 -92231.4278 -92231.3654 -92231.3737 0.0145 -3.5434
Dipole moment in unit cell = 0.0000 0.0000 0.3410 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000164 Ry/Bohr/e
siesta: 6 -92231.4262 -92231.3752 -92231.3835 0.0084 -3.5372
Dipole moment in unit cell = 0.0000 0.0000 0.4779 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e
siesta: 7 -92231.4232 -92231.4022 -92231.4105 0.0059 -3.5457
Dipole moment in unit cell = 0.0000 0.0000 0.5249 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000253 Ry/Bohr/e
siesta: 8 -92231.4220 -92231.4055 -92231.4137 0.0051 -3.5475
Dipole moment in unit cell = 0.0000 0.0000 0.4783 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e
siesta: 9 -92231.4210 -92231.4138 -92231.4220 0.0015 -3.5451
Dipole moment in unit cell = 0.0000 0.0000 0.4565 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e
siesta: 10 -92231.4209 -92231.4146 -92231.4228 0.0017 -3.5444
Dipole moment in unit cell = 0.0000 0.0000 0.4927 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e
siesta: 11 -92231.4207 -92231.4168 -92231.4250 0.0005 -3.5458
Dipole moment in unit cell = 0.0000 0.0000 0.4886 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4179
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.882652 -4.233771 -0.990546
----------------------------------------
Max 1.385446
Res 0.359619 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.394879 constrained
Stress-tensor-Voigt (kbar): -20.41 -27.79 -12.56 -0.34 -0.78 1.40
(Free)E + p*V (eV/cell) -92193.0007
Target enthalpy (eV/cell) -92231.4261
mulliken: Mulliken Atomic and Orbital Populations:
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 0.514 0.199 1.975 1.979 1.977 1.976 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.161 0.211
2 11.247 0.468 0.218 1.977 1.979 1.974 1.974 1.970 0.008
0.005 0.003 0.005 0.008 0.237 0.188 0.234
3 11.199 0.477 0.204 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.157 0.216
4 11.316 0.533 0.191 1.978 1.977 1.977 1.976 1.968 0.008
0.006 0.004 0.007 0.008 0.220 0.219 0.246
5 11.215 0.469 0.211 1.979 1.980 1.973 1.980 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.175 0.220
6 11.228 0.473 0.209 1.979 1.981 1.972 1.981 1.970 0.007
0.004 0.002 0.002 0.008 0.234 0.178 0.227
13 11.213 0.410 0.205 1.981 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.234 0.223
15 11.214 0.381 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 0.214
17 11.245 0.425 0.210 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.223 0.239 0.231
19 11.219 0.382 0.221 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.242 0.217
21 11.216 0.380 0.268 1.985 1.976 1.962 1.974 1.976 0.003
0.008 0.006 0.007 0.005 0.212 0.215 0.238
23 11.211 0.379 0.221 1.983 1.974 1.977 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.212
25 11.203 0.392 0.210 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.227
26 11.214 0.407 0.207 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.234 0.225 0.225
27 11.214 0.396 0.211 1.981 1.975 1.978 1.981 1.974 0.005
0.005 0.006 0.005 0.007 0.236 0.225 0.230
28 11.192 0.381 0.219 1.982 1.972 1.977 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.235 0.223 0.219
29 11.210 0.384 0.220 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.227 0.231
30 11.211 0.397 0.213 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.227
37 11.230 0.438 0.187 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.228
39 11.208 0.396 0.208 1.984 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.225
41 11.202 0.385 0.216 1.982 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.234 0.227
43 11.204 0.390 0.211 1.984 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.225
45 11.194 0.379 0.217 1.981 1.976 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.224 0.232 0.226
47 11.210 0.411 0.199 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
49 11.174 0.341 0.235 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.224
50 11.168 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
51 11.174 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 0.228 0.226
52 11.169 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.226 0.225
53 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 0.234 0.228 0.225
54 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 0.228 0.225
61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 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 0.230
67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.226 0.228
71 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.243 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 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.775 1.886 -0.046 1.705 1.852 1.642 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
8 6.705 1.841 -0.027 1.745 1.711 1.669 -0.101 -0.088 -0.073
0.006 0.006 0.004 0.005 0.005
9 6.778 1.881 -0.045 1.697 1.853 1.662 -0.082 -0.133 -0.084
0.007 0.005 0.006 0.006 0.005
10 6.745 1.832 -0.029 1.762 1.747 1.683 -0.105 -0.094 -0.079
0.007 0.005 0.004 0.005 0.005
11 6.780 1.886 -0.047 1.703 1.860 1.646 -0.083 -0.138 -0.077
0.007 0.006 0.006 0.006 0.005
12 6.777 1.888 -0.048 1.666 1.869 1.671 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.007 0.005
14 6.798 1.872 -0.048 1.738 1.735 1.771 -0.098 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.793 1.876 -0.049 1.716 1.732 1.782 -0.090 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.808 1.871 -0.049 1.738 1.754 1.769 -0.099 -0.105 -0.105
0.008 0.006 0.005 0.008 0.007
20 6.798 1.874 -0.049 1.722 1.721 1.797 -0.092 -0.098 -0.112
0.008 0.006 0.005 0.008 0.006
22 6.771 1.878 -0.051 1.752 1.720 1.739 -0.102 -0.099 -0.099
0.007 0.006 0.006 0.008 0.006
24 6.804 1.874 -0.049 1.711 1.736 1.800 -0.089 -0.100 -0.112
0.008 0.006 0.005 0.008 0.006
31 6.790 1.864 -0.042 1.759 1.722 1.760 -0.102 -0.101 -0.102
0.007 0.005 0.006 0.008 0.005
32 6.794 1.865 -0.043 1.764 1.733 1.749 -0.102 -0.103 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.781 1.865 -0.042 1.768 1.697 1.764 -0.104 -0.098 -0.101
0.007 0.005 0.006 0.008 0.005
34 6.801 1.867 -0.045 1.762 1.736 1.756 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
35 6.809 1.862 -0.044 1.772 1.714 1.780 -0.108 -0.092 -0.109
0.008 0.006 0.006 0.007 0.006
36 6.803 1.865 -0.044 1.763 1.737 1.757 -0.102 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.809 1.860 -0.043 1.758 1.750 1.760 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
40 6.821 1.861 -0.045 1.756 1.752 1.777 -0.102 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.814 1.859 -0.043 1.756 1.758 1.762 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.824 1.860 -0.045 1.752 1.758 1.780 -0.101 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.821 1.861 -0.045 1.761 1.761 1.764 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.814 1.861 -0.044 1.754 1.751 1.769 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.823 1.858 -0.044 1.765 1.745 1.780 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.769 1.752 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.833 1.858 -0.045 1.769 1.752 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.769 1.758 1.778 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.767 1.753 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.781 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 1.767 1.779 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 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.668 1.346 0.012 0.227 0.369 0.300 0.048 0.017 0.039
0.059 0.059 0.067 0.049 0.076
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 886 MB
siesta: ==============================
Begin CG move = 33
==============================
outcoor: Atomic coordinates (fractional):
1.01557619 0.65981932 0.38045331 1 1 Zn
0.50451050 0.65936981 0.37699356 1 2 Zn
0.99565594 0.32874777 0.37664027 1 3 Zn
0.50342626 0.33357517 0.38651955 1 4 Zn
1.00526512 0.99539716 0.37711449 1 5 Zn
0.50637905 0.99450742 0.37659774 1 6 Zn
0.68409655 0.66176647 0.38920629 2 7 O
0.20122765 0.62757358 0.39544595 2 8 O
0.68844301 0.32896863 0.38921137 2 9 O
0.18354863 0.34111549 0.38733308 2 10 O
0.68613943 0.99399674 0.38887601 2 11 O
0.18486609 0.99486204 0.39122400 2 12 O
0.24352409 0.15461167 0.35634369 1 13 Zn
0.43494109 0.16747453 0.35304732 2 14 O
0.73878089 0.82762345 0.35668386 1 15 Zn
0.93794271 0.82161904 0.35336722 2 16 O
0.23769708 0.82805883 0.35908879 1 17 Zn
0.42754021 0.82725936 0.35112507 2 18 O
0.73540301 0.49539403 0.35592058 1 19 Zn
0.93461466 0.50087993 0.35147764 2 20 O
0.23706725 0.50143827 0.34076900 1 21 Zn
0.42844240 0.49226789 0.34897438 2 22 O
0.73490229 0.16185872 0.35576093 1 23 Zn
0.93274578 0.16102360 0.35027982 2 24 O
0.49443421 0.16216791 0.28652713 1 25 Zn
0.99316173 0.82766882 0.28656752 1 26 Zn
0.49419727 0.82909951 0.28538534 1 27 Zn
0.97625910 0.49594264 0.28343769 1 28 Zn
0.49553166 0.49414938 0.28383458 1 29 Zn
0.99381394 0.16172285 0.28370019 1 30 Zn
0.18756988 0.16294496 0.28970597 2 31 O
0.68697673 0.82965388 0.28967848 2 32 O
0.18666044 0.82756225 0.29233738 2 33 O
0.68810714 0.49544552 0.28874645 2 34 O
0.17435747 0.49807893 0.28060212 2 35 O
0.68644366 0.16062240 0.28875103 2 36 O
0.23975026 0.99480907 0.25341465 1 37 Zn
0.43341752 0.99631960 0.25291322 2 38 O
0.73609973 0.66357461 0.25244012 1 39 Zn
0.92972167 0.66620934 0.25183770 2 40 O
0.24096179 0.67133460 0.25160837 1 41 Zn
0.43398742 0.66262805 0.25246650 2 42 O
0.73577003 0.32724470 0.25231941 1 43 Zn
0.92949549 0.32663171 0.25179720 2 44 O
0.24301604 0.32580606 0.25164595 1 45 Zn
0.43487938 0.32683546 0.25243731 2 46 O
0.74127119 0.99489790 0.25253497 1 47 Zn
0.93561971 0.99328855 0.25259943 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27252310 0.46395757 0.42434383 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.4197 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000202 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4301 -92231.4533 -92231.4616 0.0232 -3.5465
Dipole moment in unit cell = 0.0000 0.0000 0.8498 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e
siesta: 2 -92231.4409 -92231.4241 -92231.4323 0.0100 -3.5695
Dipole moment in unit cell = 0.0000 0.0000 0.5889 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000284 Ry/Bohr/e
siesta: 3 -92231.4292 -92231.4420 -92231.4501 0.0131 -3.5544
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: 4 -92231.4286 -92231.4369 -92231.4451 0.0085 -3.5469
Dipole moment in unit cell = 0.0000 0.0000 0.4088 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000197 Ry/Bohr/e
siesta: 5 -92231.4293 -92231.4318 -92231.4401 0.0066 -3.5476
Dipole moment in unit cell = 0.0000 0.0000 0.4588 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e
siesta: 6 -92231.4284 -92231.4280 -92231.4362 0.0017 -3.5470
Dipole moment in unit cell = 0.0000 0.0000 0.4625 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000223 Ry/Bohr/e
siesta: 7 -92231.4285 -92231.4279 -92231.4362 0.0015 -3.5472
Dipole moment in unit cell = 0.0000 0.0000 0.4623 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000223 Ry/Bohr/e
siesta: 8 -92231.4282 -92231.4275 -92231.4358 0.0004 -3.5475
Dipole moment in unit cell = 0.0000 0.0000 0.4556 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4277
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.907728 -4.321895 -0.870378
----------------------------------------
Max 1.385941
Res 0.355644 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.296734 constrained
Stress-tensor-Voigt (kbar): -20.44 -27.74 -12.71 -0.33 -0.78 1.33
(Free)E + p*V (eV/cell) -92192.9234
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 11.232 0.513 0.199 1.975 1.979 1.977 1.976 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.211
2 11.246 0.468 0.218 1.977 1.979 1.974 1.974 1.970 0.008
0.005 0.003 0.005 0.008 0.236 0.188 0.233
3 11.198 0.476 0.204 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.157 0.217
4 11.313 0.528 0.193 1.978 1.977 1.977 1.975 1.968 0.008
0.006 0.004 0.007 0.008 0.220 0.218 0.246
5 11.216 0.470 0.210 1.979 1.980 1.974 1.980 1.972 0.006
0.004 0.002 0.002 0.008 0.233 0.174 0.220
6 11.227 0.472 0.210 1.979 1.981 1.972 1.980 1.970 0.007
0.004 0.002 0.002 0.008 0.234 0.178 0.227
13 11.212 0.408 0.206 1.982 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.234 0.222
15 11.216 0.385 0.220 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.242 0.241 0.214
17 11.247 0.427 0.210 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.223 0.239 0.231
19 11.220 0.385 0.219 1.983 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.243 0.241 0.217
21 11.213 0.376 0.270 1.985 1.976 1.962 1.974 1.976 0.003
0.008 0.006 0.007 0.005 0.213 0.214 0.238
23 11.213 0.380 0.221 1.983 1.974 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.213
25 11.202 0.389 0.212 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.228
26 11.213 0.404 0.209 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.235 0.225 0.225
27 11.213 0.393 0.213 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.007 0.236 0.225 0.231
28 11.191 0.380 0.219 1.982 1.972 1.977 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.235 0.223 0.218
29 11.209 0.381 0.221 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.235 0.227 0.231
30 11.209 0.394 0.214 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.236 0.224 0.227
37 11.231 0.439 0.187 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.006 0.006 0.225 0.233 0.228
39 11.208 0.397 0.207 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.225
41 11.204 0.388 0.215 1.982 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.225 0.234 0.228
43 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 0.230 0.231 0.224
45 11.195 0.382 0.216 1.981 1.976 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.224 0.231 0.226
47 11.210 0.411 0.199 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
49 11.174 0.341 0.235 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.224
50 11.168 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
52 11.169 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
53 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 0.234 0.228 0.225
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 0.228 0.225
61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 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 0.230
67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
71 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.218
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 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 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
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.774 1.886 -0.046 1.704 1.851 1.642 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
8 6.705 1.842 -0.027 1.744 1.711 1.669 -0.101 -0.088 -0.073
0.006 0.006 0.004 0.005 0.005
9 6.778 1.881 -0.045 1.697 1.852 1.662 -0.082 -0.133 -0.084
0.007 0.005 0.006 0.006 0.005
10 6.744 1.832 -0.029 1.762 1.747 1.682 -0.105 -0.094 -0.079
0.007 0.005 0.004 0.005 0.005
11 6.779 1.886 -0.047 1.702 1.859 1.645 -0.083 -0.138 -0.077
0.007 0.006 0.006 0.006 0.005
12 6.776 1.889 -0.048 1.665 1.868 1.671 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.801 1.872 -0.048 1.739 1.737 1.772 -0.098 -0.102 -0.105
0.008 0.006 0.005 0.008 0.006
16 6.793 1.876 -0.049 1.715 1.732 1.782 -0.090 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.808 1.871 -0.049 1.737 1.754 1.769 -0.099 -0.104 -0.105
0.008 0.006 0.005 0.008 0.007
20 6.800 1.874 -0.049 1.722 1.722 1.798 -0.092 -0.098 -0.112
0.008 0.006 0.005 0.008 0.006
22 6.771 1.878 -0.051 1.751 1.721 1.739 -0.102 -0.099 -0.099
0.007 0.006 0.006 0.008 0.006
24 6.805 1.874 -0.049 1.711 1.736 1.800 -0.089 -0.100 -0.112
0.008 0.006 0.005 0.008 0.006
31 6.791 1.864 -0.042 1.761 1.722 1.760 -0.102 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.794 1.865 -0.043 1.764 1.733 1.749 -0.102 -0.103 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.781 1.865 -0.042 1.769 1.697 1.764 -0.104 -0.098 -0.101
0.007 0.005 0.006 0.008 0.005
34 6.800 1.867 -0.045 1.761 1.737 1.757 -0.102 -0.104 -0.103
0.007 0.006 0.006 0.008 0.006
35 6.810 1.862 -0.044 1.774 1.714 1.780 -0.108 -0.092 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.802 1.865 -0.044 1.762 1.738 1.757 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.809 1.860 -0.043 1.758 1.750 1.760 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
40 6.821 1.860 -0.044 1.755 1.752 1.777 -0.102 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.814 1.859 -0.043 1.756 1.759 1.762 -0.101 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
44 6.823 1.860 -0.045 1.752 1.757 1.780 -0.101 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.821 1.861 -0.045 1.761 1.761 1.764 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.815 1.861 -0.044 1.755 1.751 1.769 -0.100 -0.104 -0.107
0.008 0.006 0.006 0.008 0.006
55 6.823 1.858 -0.044 1.765 1.745 1.780 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.769 1.751 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.833 1.858 -0.045 1.770 1.752 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.769 1.758 1.778 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.767 1.753 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.781 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 1.767 1.779 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 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.859 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112
0.009 0.007 0.006 0.009 0.007
81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
83 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113
0.009 0.007 0.006 0.009 0.007
84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114
0.009 0.007 0.007 0.009 0.007
86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.670 1.349 0.012 0.227 0.368 0.300 0.047 0.017 0.039
0.058 0.059 0.067 0.049 0.076
mulliken: Qtot = 867.000
cgvc: Finished line minimization 13. Mean atomic displacement = 0.0212
* Maximum dynamic memory allocated = 887 MB
siesta: ==============================
Begin CG move = 34
==============================
outcoor: Atomic coordinates (fractional):
1.01481314 0.65982414 0.38011942 1 1 Zn
0.50530558 0.65956285 0.37732426 1 2 Zn
0.99653944 0.32846596 0.37651440 1 3 Zn
0.50374877 0.33597234 0.38742280 1 4 Zn
1.00432273 0.99544586 0.37725679 1 5 Zn
0.50651533 0.99439883 0.37729489 1 6 Zn
0.68436066 0.66136889 0.38863492 2 7 O
0.19993755 0.62940521 0.39530671 2 8 O
0.68840604 0.32895367 0.38872556 2 9 O
0.18540941 0.34235762 0.38744467 2 10 O
0.68735021 0.99404604 0.38830795 2 11 O
0.18505018 0.99323620 0.39096854 2 12 O
0.24434746 0.15548213 0.35611557 1 13 Zn
0.43544052 0.16743169 0.35366269 2 14 O
0.73848877 0.82708529 0.35603404 1 15 Zn
0.93753899 0.82242246 0.35394600 2 16 O
0.23725584 0.82771511 0.35872574 1 17 Zn
0.42795574 0.82706706 0.35220935 2 18 O
0.73504503 0.49566578 0.35570553 1 19 Zn
0.93474707 0.49979489 0.35164316 2 20 O
0.23600900 0.50033874 0.33988180 1 21 Zn
0.42811761 0.49345247 0.34909119 2 22 O
0.73452770 0.16176564 0.35563673 1 23 Zn
0.93289802 0.16066695 0.35063563 2 24 O
0.49393945 0.16174558 0.28675578 1 25 Zn
0.99263643 0.82751701 0.28681567 1 26 Zn
0.49384965 0.82893676 0.28635668 1 27 Zn
0.97467925 0.49608385 0.28340769 1 28 Zn
0.49541316 0.49448615 0.28374145 1 29 Zn
0.99420253 0.16178364 0.28383370 1 30 Zn
0.18793367 0.16396088 0.28993934 2 31 O
0.68685672 0.82965754 0.28926853 2 32 O
0.18654550 0.82714643 0.29195736 2 33 O
0.68838485 0.49534603 0.28873873 2 34 O
0.17293442 0.49816284 0.28042435 2 35 O
0.68696946 0.16062879 0.28875944 2 36 O
0.23842344 0.99482187 0.25375155 1 37 Zn
0.43317280 0.99556925 0.25300670 2 38 O
0.73535819 0.66329827 0.25239329 1 39 Zn
0.92982611 0.66688777 0.25205590 2 40 O
0.24089266 0.67101021 0.25141515 1 41 Zn
0.43423100 0.66286146 0.25245506 2 42 O
0.73506968 0.32720987 0.25236976 1 43 Zn
0.92925601 0.32610595 0.25186747 2 44 O
0.24325494 0.32606853 0.25153623 1 45 Zn
0.43519015 0.32701745 0.25236692 2 46 O
0.74133471 0.99483080 0.25245488 1 47 Zn
0.93604507 0.99294300 0.25286814 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27404078 0.46567541 0.42463879 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.2423 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 -92231.4840 -92231.3713 -92231.3795 0.0311 -3.5404
Dipole moment in unit cell = 0.0000 0.0000 3.4029 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001640 Ry/Bohr/e
siesta: 2 -92231.7726 -92231.4054 -92231.4137 0.0885 -3.7234
Dipole moment in unit cell = 0.0000 0.0000 0.9100 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000439 Ry/Bohr/e
siesta: 3 -92231.4772 -92231.3924 -92231.4018 0.0242 -3.5523
Dipole moment in unit cell = 0.0000 0.0000 0.9220 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e
siesta: 4 -92231.4774 -92231.3925 -92231.4006 0.0241 -3.5528
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: 5 -92231.4749 -92231.4391 -92231.4472 0.0096 -3.5282
Dipole moment in unit cell = 0.0000 0.0000 0.4042 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000195 Ry/Bohr/e
siesta: 6 -92231.4752 -92231.4425 -92231.4507 0.0077 -3.5238
Dipole moment in unit cell = 0.0000 0.0000 0.6641 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 7 -92231.4717 -92231.4544 -92231.4627 0.0070 -3.5413
Dipole moment in unit cell = 0.0000 0.0000 0.5490 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e
siesta: 8 -92231.4708 -92231.4596 -92231.4678 0.0035 -3.5435
Dipole moment in unit cell = 0.0000 0.0000 0.5130 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: 9 -92231.4697 -92231.4646 -92231.4728 0.0008 -3.5395
Dipole moment in unit cell = 0.0000 0.0000 0.5159 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e
siesta: 10 -92231.4696 -92231.4651 -92231.4733 0.0008 -3.5393
Dipole moment in unit cell = 0.0000 0.0000 0.5204 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e
siesta: 11 -92231.4697 -92231.4672 -92231.4754 0.0006 -3.5395
Dipole moment in unit cell = 0.0000 0.0000 0.5170 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e
siesta: 12 -92231.4697 -92231.4672 -92231.4755 0.0005 -3.5394
Dipole moment in unit cell = 0.0000 0.0000 0.5196 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4683
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.258244 -4.037237 -1.284700
----------------------------------------
Max 1.384253
Res 0.354395 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.219449 constrained
Stress-tensor-Voigt (kbar): -19.92 -28.18 -12.70 -0.29 -0.78 1.27
(Free)E + p*V (eV/cell) -92193.0230
Target enthalpy (eV/cell) -92231.4765
mulliken: Mulliken Atomic and Orbital Populations:
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 0.505 0.201 1.975 1.979 1.976 1.976 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.162 0.212
2 11.243 0.460 0.222 1.977 1.979 1.973 1.974 1.970 0.008
0.005 0.003 0.005 0.008 0.237 0.189 0.234
3 11.198 0.476 0.203 1.977 1.978 1.974 1.982 1.973 0.008
0.005 0.002 0.003 0.009 0.236 0.156 0.216
4 11.319 0.536 0.191 1.978 1.977 1.977 1.976 1.968 0.008
0.006 0.004 0.007 0.008 0.219 0.220 0.246
5 11.211 0.465 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 0.221
6 11.226 0.473 0.209 1.979 1.981 1.972 1.981 1.970 0.007
0.004 0.002 0.002 0.008 0.233 0.177 0.228
13 11.215 0.413 0.202 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.234 0.223
15 11.214 0.380 0.221 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.215
17 11.244 0.423 0.210 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.240 0.230
19 11.216 0.378 0.223 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.217
21 11.216 0.384 0.265 1.985 1.977 1.962 1.974 1.976 0.003
0.008 0.006 0.007 0.005 0.213 0.214 0.238
23 11.206 0.374 0.223 1.983 1.973 1.977 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.212
25 11.208 0.401 0.206 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.226 0.227
26 11.213 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.225 0.225
27 11.216 0.400 0.209 1.981 1.975 1.978 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.226 0.230
28 11.192 0.380 0.219 1.982 1.972 1.977 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.218
29 11.213 0.385 0.221 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.232
30 11.211 0.396 0.214 1.980 1.975 1.978 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.223 0.226
37 11.232 0.442 0.185 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.006 0.006 0.225 0.232 0.228
39 11.207 0.395 0.208 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.225
41 11.202 0.385 0.216 1.982 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.234 0.227
43 11.203 0.390 0.211 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
45 11.196 0.382 0.217 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.224 0.232 0.226
47 11.208 0.410 0.200 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.223
49 11.174 0.343 0.234 1.980 1.975 1.976 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
50 11.169 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
51 11.174 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
52 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
53 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
54 11.176 0.339 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
61 11.156 0.311 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
63 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 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 0.230
67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
71 11.154 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.243 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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 6.779 1.884 -0.046 1.706 1.853 1.646 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
8 6.700 1.839 -0.025 1.741 1.711 1.664 -0.098 -0.088 -0.071
0.006 0.006 0.004 0.005 0.005
9 6.781 1.879 -0.045 1.698 1.855 1.665 -0.082 -0.133 -0.085
0.007 0.005 0.006 0.006 0.005
10 6.741 1.832 -0.028 1.761 1.743 1.683 -0.104 -0.093 -0.079
0.007 0.005 0.004 0.005 0.005
11 6.782 1.885 -0.047 1.702 1.862 1.648 -0.083 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.774 1.888 -0.048 1.664 1.867 1.671 -0.080 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
14 6.797 1.873 -0.047 1.739 1.734 1.769 -0.098 -0.102 -0.103
0.008 0.006 0.005 0.008 0.006
16 6.797 1.875 -0.049 1.715 1.737 1.785 -0.089 -0.099 -0.111
0.008 0.006 0.005 0.008 0.007
18 6.810 1.871 -0.050 1.737 1.753 1.772 -0.098 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
20 6.801 1.873 -0.049 1.721 1.724 1.800 -0.091 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.768 1.878 -0.050 1.752 1.715 1.738 -0.101 -0.098 -0.099
0.007 0.006 0.006 0.007 0.006
24 6.805 1.874 -0.049 1.710 1.737 1.801 -0.088 -0.100 -0.113
0.008 0.006 0.005 0.008 0.006
31 6.792 1.864 -0.043 1.762 1.722 1.761 -0.103 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.797 1.865 -0.044 1.765 1.735 1.750 -0.102 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.784 1.864 -0.042 1.767 1.701 1.765 -0.103 -0.098 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.802 1.868 -0.046 1.761 1.737 1.758 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
35 6.812 1.863 -0.045 1.776 1.713 1.780 -0.109 -0.091 -0.110
0.008 0.006 0.006 0.008 0.006
36 6.802 1.865 -0.044 1.761 1.738 1.758 -0.102 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.805 1.860 -0.042 1.757 1.745 1.760 -0.101 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
40 6.820 1.861 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.813 1.860 -0.043 1.756 1.756 1.762 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.822 1.860 -0.045 1.750 1.756 1.781 -0.100 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.760 1.760 1.763 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.814 1.861 -0.044 1.754 1.750 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.823 1.859 -0.044 1.765 1.744 1.780 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.751 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.771 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.833 1.858 -0.045 1.770 1.752 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.770 1.757 1.778 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.754 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.781 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 1.767 1.779 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 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 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
79 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
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 -0.051 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 -0.083 -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 2.671 1.350 0.012 0.226 0.371 0.301 0.048 0.015 0.040
0.058 0.059 0.067 0.049 0.075
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 888 MB
siesta: ==============================
Begin CG move = 35
==============================
outcoor: Atomic coordinates (fractional):
1.01486961 0.65982378 0.38014413 1 1 Zn
0.50524674 0.65954857 0.37729979 1 2 Zn
0.99647406 0.32848681 0.37652372 1 3 Zn
0.50372491 0.33579494 0.38735595 1 4 Zn
1.00439247 0.99544226 0.37724626 1 5 Zn
0.50650525 0.99440687 0.37724330 1 6 Zn
0.68434111 0.66139832 0.38867721 2 7 O
0.20003303 0.62926966 0.39531701 2 8 O
0.68840878 0.32895478 0.38876151 2 9 O
0.18527170 0.34226570 0.38743641 2 10 O
0.68726061 0.99404239 0.38834999 2 11 O
0.18503655 0.99335652 0.39098744 2 12 O
0.24428653 0.15541771 0.35613245 1 13 Zn
0.43540356 0.16743486 0.35361715 2 14 O
0.73851039 0.82712512 0.35608213 1 15 Zn
0.93756886 0.82236301 0.35390317 2 16 O
0.23728849 0.82774055 0.35875260 1 17 Zn
0.42792499 0.82708129 0.35212911 2 18 O
0.73507152 0.49564567 0.35572145 1 19 Zn
0.93473727 0.49987519 0.35163091 2 20 O
0.23608731 0.50042011 0.33994746 1 21 Zn
0.42814165 0.49336480 0.34908255 2 22 O
0.73455542 0.16177253 0.35564592 1 23 Zn
0.93288675 0.16069335 0.35060930 2 24 O
0.49397606 0.16177683 0.28673886 1 25 Zn
0.99267530 0.82752825 0.28679730 1 26 Zn
0.49387538 0.82894880 0.28628479 1 27 Zn
0.97479616 0.49607340 0.28340991 1 28 Zn
0.49542193 0.49446123 0.28374834 1 29 Zn
0.99417378 0.16177914 0.28382382 1 30 Zn
0.18790675 0.16388570 0.28992207 2 31 O
0.68686560 0.82965727 0.28929887 2 32 O
0.18655400 0.82717720 0.29198548 2 33 O
0.68836429 0.49535340 0.28873931 2 34 O
0.17303974 0.49815663 0.28043750 2 35 O
0.68693054 0.16062832 0.28875882 2 36 O
0.23852163 0.99482092 0.25372662 1 37 Zn
0.43319091 0.99562478 0.25299978 2 38 O
0.73541306 0.66331872 0.25239675 1 39 Zn
0.92981838 0.66683756 0.25203975 2 40 O
0.24089778 0.67103422 0.25142945 1 41 Zn
0.43421297 0.66284419 0.25245591 2 42 O
0.73512151 0.32721245 0.25236604 1 43 Zn
0.92927373 0.32614486 0.25186227 2 44 O
0.24323726 0.32604911 0.25154435 1 45 Zn
0.43516715 0.32700398 0.25237213 2 46 O
0.74133001 0.99483576 0.25246081 1 47 Zn
0.93601359 0.99296857 0.25284825 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27392847 0.46554828 0.42461696 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.5383 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000259 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4698 -92231.4749 -92231.4831 0.0050 -3.5395
Dipole moment in unit cell = 0.0000 0.0000 0.2644 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000127 Ry/Bohr/e
siesta: 2 -92231.4725 -92231.4696 -92231.4778 0.0076 -3.5365
Dipole moment in unit cell = 0.0000 0.0000 0.5034 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000243 Ry/Bohr/e
siesta: 3 -92231.4698 -92231.4743 -92231.4826 0.0043 -3.5390
Dipole moment in unit cell = 0.0000 0.0000 0.4996 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e
siesta: 4 -92231.4698 -92231.4732 -92231.4814 0.0033 -3.5394
Dipole moment in unit cell = 0.0000 0.0000 0.5150 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000248 Ry/Bohr/e
siesta: 5 -92231.4698 -92231.4713 -92231.4795 0.0015 -3.5406
Dipole moment in unit cell = 0.0000 0.0000 0.5169 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e
siesta: 6 -92231.4698 -92231.4701 -92231.4783 0.0003 -3.5393
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) = -92231.4700
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.235853 -4.048012 -1.262539
----------------------------------------
Max 1.384724
Res 0.354038 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.194410 constrained
Stress-tensor-Voigt (kbar): -19.95 -28.14 -12.70 -0.29 -0.77 1.27
(Free)E + p*V (eV/cell) -92193.0277
Target enthalpy (eV/cell) -92231.4783
mulliken: Mulliken Atomic and Orbital Populations:
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 0.505 0.201 1.975 1.979 1.976 1.976 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.162 0.212
2 11.243 0.461 0.221 1.977 1.979 1.973 1.974 1.970 0.008
0.005 0.003 0.005 0.008 0.237 0.189 0.234
3 11.198 0.476 0.203 1.977 1.978 1.974 1.982 1.973 0.008
0.005 0.002 0.003 0.009 0.236 0.156 0.217
4 11.319 0.536 0.191 1.978 1.977 1.977 1.976 1.968 0.008
0.006 0.004 0.007 0.008 0.219 0.220 0.246
5 11.212 0.465 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 0.221
6 11.226 0.473 0.209 1.979 1.981 1.972 1.981 1.970 0.007
0.004 0.002 0.002 0.008 0.234 0.177 0.228
13 11.215 0.413 0.203 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.234 0.223
15 11.214 0.381 0.221 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.215
17 11.244 0.423 0.210 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.240 0.230
19 11.216 0.378 0.223 1.983 1.973 1.977 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.217
21 11.216 0.383 0.265 1.985 1.977 1.962 1.974 1.976 0.003
0.008 0.006 0.007 0.005 0.213 0.214 0.238
23 11.207 0.374 0.223 1.983 1.973 1.977 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.212
25 11.208 0.400 0.206 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.231 0.226 0.227
26 11.213 0.403 0.210 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.235 0.225 0.225
27 11.216 0.399 0.209 1.981 1.975 1.978 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.226 0.230
28 11.192 0.380 0.219 1.982 1.972 1.977 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.218
29 11.212 0.384 0.221 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.232
30 11.211 0.396 0.214 1.980 1.975 1.978 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.223 0.226
37 11.232 0.442 0.185 1.983 1.975 1.976 1.981 1.975 0.004
0.006 0.007 0.006 0.006 0.225 0.232 0.228
39 11.208 0.396 0.208 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.225
41 11.202 0.385 0.216 1.982 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.224 0.234 0.227
43 11.203 0.390 0.211 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.224
45 11.196 0.382 0.217 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.224 0.232 0.226
47 11.208 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 0.223
49 11.174 0.343 0.234 1.980 1.975 1.976 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
50 11.168 0.332 0.240 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
51 11.174 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
52 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
53 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
54 11.176 0.339 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
61 11.156 0.311 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
63 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 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 0.230
67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.229
71 11.154 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 0.243 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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 6.779 1.884 -0.046 1.706 1.853 1.646 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
8 6.700 1.840 -0.025 1.741 1.711 1.665 -0.098 -0.088 -0.071
0.006 0.006 0.004 0.005 0.005
9 6.781 1.879 -0.045 1.698 1.854 1.665 -0.082 -0.133 -0.085
0.007 0.005 0.006 0.006 0.005
10 6.741 1.832 -0.028 1.761 1.743 1.683 -0.104 -0.093 -0.079
0.007 0.005 0.004 0.005 0.005
11 6.781 1.885 -0.047 1.702 1.862 1.648 -0.083 -0.138 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.774 1.888 -0.048 1.664 1.867 1.671 -0.080 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.739 1.734 1.770 -0.098 -0.102 -0.103
0.008 0.006 0.005 0.008 0.006
16 6.797 1.875 -0.049 1.715 1.736 1.785 -0.089 -0.099 -0.111
0.008 0.006 0.005 0.008 0.007
18 6.810 1.871 -0.050 1.737 1.754 1.772 -0.098 -0.104 -0.106
0.008 0.006 0.005 0.008 0.007
20 6.801 1.873 -0.049 1.721 1.724 1.800 -0.091 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.768 1.878 -0.050 1.752 1.716 1.739 -0.101 -0.098 -0.099
0.007 0.006 0.006 0.007 0.006
24 6.805 1.874 -0.049 1.710 1.737 1.801 -0.088 -0.100 -0.113
0.008 0.006 0.005 0.008 0.006
31 6.792 1.864 -0.042 1.761 1.722 1.761 -0.103 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.797 1.865 -0.044 1.765 1.735 1.750 -0.102 -0.103 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.784 1.865 -0.042 1.767 1.701 1.765 -0.104 -0.098 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.802 1.868 -0.046 1.761 1.737 1.758 -0.102 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
35 6.812 1.863 -0.045 1.776 1.713 1.780 -0.109 -0.091 -0.110
0.008 0.006 0.006 0.008 0.006
36 6.802 1.865 -0.044 1.761 1.738 1.758 -0.102 -0.104 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.805 1.860 -0.042 1.757 1.746 1.760 -0.101 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
40 6.820 1.861 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.813 1.860 -0.043 1.756 1.756 1.762 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.822 1.860 -0.045 1.750 1.756 1.781 -0.100 -0.105 -0.109
0.008 0.007 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.760 1.760 1.763 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.814 1.861 -0.044 1.754 1.751 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.823 1.858 -0.044 1.765 1.744 1.780 -0.104 -0.105 -0.107
0.008 0.006 0.006 0.008 0.006
56 6.832 1.858 -0.045 1.770 1.751 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
58 6.833 1.858 -0.045 1.770 1.752 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
59 6.833 1.858 -0.045 1.770 1.757 1.778 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.754 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.781 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 1.767 1.779 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 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 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
79 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
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 -0.051 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 -0.083 -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 2.671 1.350 0.012 0.226 0.371 0.301 0.048 0.015 0.040
0.058 0.059 0.067 0.049 0.075
mulliken: Qtot = 867.000
cgvc: Finished line minimization 14. Mean atomic displacement = 0.0196
* Maximum dynamic memory allocated = 890 MB
siesta: ==============================
Begin CG move = 36
==============================
outcoor: Atomic coordinates (fractional):
1.01448865 0.65946279 0.38000951 1 1 Zn
0.50457967 0.65954483 0.37720179 1 2 Zn
0.99687708 0.32830973 0.37668865 1 3 Zn
0.50304891 0.33902763 0.38724915 1 4 Zn
1.00551368 0.99532728 0.37732588 1 5 Zn
0.50673406 0.99538045 0.37728655 1 6 Zn
0.68527173 0.66122468 0.38819331 2 7 O
0.19893439 0.62972578 0.39468784 2 8 O
0.68798812 0.32891616 0.38832443 2 9 O
0.18628933 0.34380130 0.38744643 2 10 O
0.68777788 0.99407918 0.38779600 2 11 O
0.18503208 0.99366705 0.39055266 2 12 O
0.24463516 0.15570999 0.35585608 1 13 Zn
0.43650933 0.16870034 0.35428410 2 14 O
0.73801427 0.82720304 0.35562682 1 15 Zn
0.93670168 0.82215430 0.35403126 2 16 O
0.23645909 0.82713330 0.35893630 1 17 Zn
0.42877142 0.82722456 0.35294739 2 18 O
0.73639427 0.49519209 0.35578142 1 19 Zn
0.93474813 0.49947236 0.35157286 2 20 O
0.23613520 0.49925638 0.33936883 1 21 Zn
0.42728228 0.49384394 0.34912078 2 22 O
0.73529833 0.16184105 0.35572459 1 23 Zn
0.93301234 0.16122268 0.35072202 2 24 O
0.49398305 0.16147480 0.28695365 1 25 Zn
0.99276123 0.82747246 0.28657214 1 26 Zn
0.49366780 0.82892636 0.28692935 1 27 Zn
0.97556417 0.49594378 0.28344336 1 28 Zn
0.49545876 0.49475745 0.28378569 1 29 Zn
0.99433858 0.16187173 0.28403594 1 30 Zn
0.18762638 0.16472237 0.29031038 2 31 O
0.68628151 0.82937523 0.28893544 2 32 O
0.18584684 0.82678666 0.29176433 2 33 O
0.68843606 0.49541104 0.28838336 2 34 O
0.17077746 0.49751622 0.28014274 2 35 O
0.68648540 0.16067984 0.28849353 2 36 O
0.23643512 0.99471273 0.25420938 1 37 Zn
0.43290898 0.99484151 0.25332928 2 38 O
0.73464564 0.66309894 0.25225834 1 39 Zn
0.93003576 0.66768667 0.25206579 2 40 O
0.24118712 0.67142253 0.25136350 1 41 Zn
0.43460868 0.66339783 0.25278689 2 42 O
0.73432167 0.32706702 0.25232011 1 43 Zn
0.92961164 0.32532804 0.25187370 2 44 O
0.24341653 0.32652935 0.25140406 1 45 Zn
0.43582280 0.32708326 0.25255659 2 46 O
0.74166795 0.99489430 0.25232473 1 47 Zn
0.93649886 0.99313212 0.25305438 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27558877 0.46786931 0.42425305 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.0521 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000025 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5133 -92231.6121 -92231.6204 0.0320 -3.5310
Dipole moment in unit cell = 0.0000 0.0000 6.0892 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002935 Ry/Bohr/e
siesta: 2 -92232.6044 -92231.3132 -92231.3216 0.3142 -3.7872
Dipole moment in unit cell = 0.0000 0.0000 0.4887 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
siesta: 3 -92231.4990 -92231.6010 -92231.6203 0.0294 -3.5346
Dipole moment in unit cell = 0.0000 0.0000 0.6380 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e
siesta: 4 -92231.4975 -92231.5956 -92231.6039 0.0282 -3.5376
Dipole moment in unit cell = 0.0000 0.0000 0.7347 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e
siesta: 5 -92231.4942 -92231.5645 -92231.5727 0.0202 -3.5337
Dipole moment in unit cell = 0.0000 0.0000 0.5403 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e
siesta: 6 -92231.4966 -92231.5122 -92231.5204 0.0072 -3.5170
Dipole moment in unit cell = 0.0000 0.0000 0.6076 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e
siesta: 7 -92231.4938 -92231.4983 -92231.5064 0.0032 -3.5292
Dipole moment in unit cell = 0.0000 0.0000 0.5683 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e
siesta: 8 -92231.4932 -92231.4917 -92231.4999 0.0027 -3.5350
Dipole moment in unit cell = 0.0000 0.0000 0.5806 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000280 Ry/Bohr/e
siesta: 9 -92231.4926 -92231.4898 -92231.4980 0.0011 -3.5324
Dipole moment in unit cell = 0.0000 0.0000 0.5608 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e
siesta: 10 -92231.4927 -92231.4900 -92231.4982 0.0009 -3.5315
Dipole moment in unit cell = 0.0000 0.0000 0.5664 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e
siesta: 11 -92231.4927 -92231.4908 -92231.4990 0.0004 -3.5314
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: E_KS(eV) = -92231.4908
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.971681 -4.328130 -1.202809
----------------------------------------
Max 1.384805
Res 0.355710 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.266280 constrained
Stress-tensor-Voigt (kbar): -20.27 -28.75 -12.71 -0.21 -0.69 1.19
(Free)E + p*V (eV/cell) -92192.4481
Target enthalpy (eV/cell) -92231.4990
mulliken: Mulliken Atomic and Orbital Populations:
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 0.500 0.203 1.975 1.979 1.976 1.976 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.162 0.212
2 11.243 0.459 0.222 1.977 1.978 1.973 1.975 1.970 0.008
0.005 0.003 0.005 0.008 0.237 0.189 0.235
3 11.199 0.478 0.203 1.977 1.978 1.974 1.982 1.973 0.008
0.005 0.002 0.003 0.009 0.236 0.156 0.216
4 11.314 0.528 0.194 1.977 1.976 1.977 1.976 1.968 0.008
0.006 0.004 0.007 0.008 0.220 0.221 0.246
5 11.213 0.466 0.211 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.175 0.220
6 11.222 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 0.228
13 11.215 0.413 0.203 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.234 0.224
15 11.211 0.377 0.222 1.982 1.974 1.977 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.215
17 11.244 0.425 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.225 0.239 0.229
19 11.215 0.376 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
21 11.214 0.381 0.266 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.007 0.005 0.214 0.214 0.237
23 11.204 0.371 0.223 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.242 0.211
25 11.211 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 0.226 0.228
26 11.211 0.397 0.213 1.981 1.974 1.978 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.226 0.225
27 11.216 0.397 0.210 1.981 1.975 1.978 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.226 0.231
28 11.189 0.376 0.221 1.982 1.973 1.976 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.218
29 11.213 0.383 0.222 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.209 0.391 0.216 1.980 1.975 1.978 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
37 11.236 0.448 0.183 1.984 1.975 1.976 1.982 1.976 0.004
0.007 0.007 0.005 0.006 0.225 0.232 0.228
39 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 0.230 0.232 0.225
41 11.204 0.388 0.216 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.223 0.234 0.228
43 11.202 0.389 0.212 1.984 1.974 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.231 0.224
45 11.198 0.384 0.216 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.232 0.226
47 11.207 0.409 0.200 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.223
49 11.175 0.347 0.232 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.227 0.224
50 11.169 0.333 0.240 1.980 1.975 1.976 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.228 0.223
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 0.234 0.228 0.225
52 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
53 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 0.226
54 11.177 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
61 11.156 0.311 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
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 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 0.230
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.778 1.884 -0.046 1.704 1.855 1.647 -0.083 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.703 1.838 -0.025 1.742 1.715 1.666 -0.098 -0.089 -0.071
0.006 0.006 0.004 0.005 0.005
9 6.783 1.877 -0.044 1.698 1.857 1.668 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.739 1.831 -0.028 1.762 1.741 1.683 -0.104 -0.092 -0.079
0.007 0.005 0.004 0.005 0.005
11 6.785 1.884 -0.047 1.702 1.864 1.652 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.778 1.887 -0.048 1.666 1.870 1.671 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.797 1.873 -0.047 1.735 1.736 1.770 -0.097 -0.102 -0.103
0.008 0.006 0.005 0.008 0.006
16 6.794 1.875 -0.049 1.713 1.736 1.782 -0.089 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.811 1.871 -0.050 1.734 1.755 1.775 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.804 1.873 -0.049 1.724 1.725 1.800 -0.092 -0.099 -0.112
0.008 0.006 0.005 0.008 0.006
22 6.772 1.878 -0.052 1.755 1.718 1.740 -0.102 -0.099 -0.100
0.007 0.006 0.007 0.008 0.006
24 6.805 1.874 -0.049 1.711 1.737 1.799 -0.089 -0.100 -0.112
0.008 0.006 0.005 0.008 0.006
31 6.794 1.864 -0.043 1.763 1.721 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.799 1.865 -0.044 1.766 1.737 1.750 -0.103 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.786 1.865 -0.043 1.766 1.704 1.767 -0.103 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.802 1.868 -0.046 1.760 1.740 1.756 -0.101 -0.104 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.813 1.863 -0.045 1.780 1.716 1.775 -0.110 -0.091 -0.108
0.008 0.006 0.006 0.008 0.006
36 6.802 1.865 -0.044 1.760 1.740 1.756 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.800 1.860 -0.041 1.754 1.741 1.760 -0.100 -0.102 -0.104
0.007 0.006 0.006 0.007 0.006
40 6.819 1.860 -0.044 1.752 1.749 1.781 -0.101 -0.103 -0.110
0.008 0.006 0.006 0.008 0.006
42 6.812 1.860 -0.043 1.756 1.755 1.761 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.820 1.860 -0.044 1.749 1.753 1.782 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
46 6.819 1.862 -0.045 1.759 1.760 1.762 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.814 1.861 -0.044 1.755 1.751 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.821 1.859 -0.044 1.764 1.743 1.780 -0.104 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.046 1.771 1.752 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.771 1.755 1.781 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
58 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
59 6.834 1.858 -0.045 1.770 1.757 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.768 1.754 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -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 1.860 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 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
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 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -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 2.672 1.346 0.012 0.226 0.371 0.303 0.048 0.015 0.042
0.059 0.059 0.067 0.050 0.075
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 890 MB
siesta: ==============================
Begin CG move = 37
==============================
outcoor: Atomic coordinates (fractional):
1.01458507 0.65955416 0.38004358 1 1 Zn
0.50474851 0.65954577 0.37722660 1 2 Zn
0.99677507 0.32835455 0.37664691 1 3 Zn
0.50322001 0.33820942 0.38727618 1 4 Zn
1.00522990 0.99535638 0.37730573 1 5 Zn
0.50667614 0.99513403 0.37727561 1 6 Zn
0.68503619 0.66126863 0.38831578 2 7 O
0.19921246 0.62961034 0.39484708 2 8 O
0.68809459 0.32892593 0.38843506 2 9 O
0.18603176 0.34341263 0.38744389 2 10 O
0.68764695 0.99406987 0.38793621 2 11 O
0.18503321 0.99358845 0.39066271 2 12 O
0.24454692 0.15563601 0.35592603 1 13 Zn
0.43622946 0.16838004 0.35411529 2 14 O
0.73813984 0.82718332 0.35574206 1 15 Zn
0.93692117 0.82220712 0.35399884 2 16 O
0.23666902 0.82728700 0.35888981 1 17 Zn
0.42855719 0.82718830 0.35274028 2 18 O
0.73605948 0.49530689 0.35576624 1 19 Zn
0.93474538 0.49957432 0.35158755 2 20 O
0.23612308 0.49955092 0.33951528 1 21 Zn
0.42749979 0.49372267 0.34911110 2 22 O
0.73511030 0.16182371 0.35570468 1 23 Zn
0.93298055 0.16108870 0.35069349 2 24 O
0.49398128 0.16155125 0.28689928 1 25 Zn
0.99273948 0.82748658 0.28662913 1 26 Zn
0.49372034 0.82893204 0.28676621 1 27 Zn
0.97536979 0.49597659 0.28343489 1 28 Zn
0.49544944 0.49468248 0.28377624 1 29 Zn
0.99429687 0.16184830 0.28398225 1 30 Zn
0.18769734 0.16451061 0.29021210 2 31 O
0.68642934 0.82944661 0.28902743 2 32 O
0.18602582 0.82688550 0.29182031 2 33 O
0.68841789 0.49539645 0.28847345 2 34 O
0.17135005 0.49767831 0.28021734 2 35 O
0.68659807 0.16066680 0.28856068 2 36 O
0.23696322 0.99474011 0.25408719 1 37 Zn
0.43298034 0.99503976 0.25324588 2 38 O
0.73483988 0.66315457 0.25229337 1 39 Zn
0.92998074 0.66747176 0.25205920 2 40 O
0.24111388 0.67132425 0.25138019 1 41 Zn
0.43450852 0.66325770 0.25270312 2 42 O
0.73452412 0.32710383 0.25233174 1 43 Zn
0.92952611 0.32553478 0.25187081 2 44 O
0.24337116 0.32640780 0.25143957 1 45 Zn
0.43565685 0.32706319 0.25250990 2 46 O
0.74158242 0.99487949 0.25235917 1 47 Zn
0.93637603 0.99309073 0.25300221 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27516854 0.46728184 0.42434516 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.6969 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 -92231.4966 -92231.4597 -92231.4679 0.0196 -3.5360
Dipole moment in unit cell = -0.0000 -0.0000 -0.8972 D
Electric field for dipole correction = 0.000000 0.000000 0.000432 Ry/Bohr/e
siesta: 2 -92231.5839 -92231.4855 -92231.4936 0.0374 -3.5516
Dipole moment in unit cell = 0.0000 0.0000 0.5502 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e
siesta: 3 -92231.4956 -92231.4634 -92231.4720 0.0176 -3.5322
Dipole moment in unit cell = 0.0000 0.0000 0.5343 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000258 Ry/Bohr/e
siesta: 4 -92231.4956 -92231.4644 -92231.4726 0.0171 -3.5319
Dipole moment in unit cell = 0.0000 0.0000 0.5690 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e
siesta: 5 -92231.4955 -92231.4872 -92231.4954 0.0043 -3.5371
Dipole moment in unit cell = 0.0000 0.0000 0.5270 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e
siesta: 6 -92231.4955 -92231.4880 -92231.4962 0.0039 -3.5354
Dipole moment in unit cell = 0.0000 0.0000 0.5519 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e
siesta: 7 -92231.4952 -92231.4937 -92231.5019 0.0007 -3.5325
Dipole moment in unit cell = 0.0000 0.0000 0.5578 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e
siesta: 8 -92231.4952 -92231.4938 -92231.5020 0.0006 -3.5327
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: 9 -92231.4952 -92231.4949 -92231.5031 0.0002 -3.5333
Dipole moment in unit cell = 0.0000 0.0000 0.5565 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4950
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.002664 -4.224183 -1.229138
----------------------------------------
Max 1.384944
Res 0.353754 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.188189 constrained
Stress-tensor-Voigt (kbar): -20.20 -28.62 -12.72 -0.24 -0.70 1.22
(Free)E + p*V (eV/cell) -92192.5812
Target enthalpy (eV/cell) -92231.5032
mulliken: Mulliken Atomic and Orbital Populations:
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 0.501 0.202 1.975 1.979 1.976 1.976 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.162 0.212
2 11.243 0.460 0.222 1.977 1.978 1.973 1.974 1.970 0.008
0.005 0.003 0.005 0.008 0.237 0.189 0.235
3 11.199 0.478 0.203 1.977 1.978 1.974 1.982 1.973 0.008
0.005 0.002 0.003 0.009 0.236 0.156 0.216
4 11.315 0.530 0.193 1.977 1.977 1.977 1.976 1.968 0.008
0.006 0.004 0.007 0.008 0.220 0.220 0.246
5 11.212 0.466 0.211 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.175 0.221
6 11.223 0.470 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 0.228
13 11.215 0.413 0.203 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.234 0.224
15 11.212 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.215
17 11.244 0.425 0.209 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.225 0.239 0.230
19 11.215 0.377 0.223 1.983 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.217
21 11.215 0.382 0.266 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.007 0.005 0.214 0.214 0.237
23 11.204 0.372 0.223 1.983 1.973 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.005 0.241 0.242 0.211
25 11.210 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 0.226 0.228
26 11.212 0.398 0.212 1.981 1.974 1.978 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.225
27 11.216 0.398 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
28 11.190 0.377 0.220 1.982 1.973 1.977 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.218
29 11.213 0.384 0.222 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.227 0.233
30 11.209 0.392 0.216 1.980 1.975 1.978 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
37 11.235 0.446 0.183 1.984 1.975 1.976 1.981 1.976 0.004
0.007 0.007 0.005 0.006 0.225 0.232 0.228
39 11.206 0.393 0.210 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.225
41 11.204 0.387 0.216 1.982 1.976 1.975 1.980 1.976 0.004
0.006 0.006 0.005 0.006 0.224 0.234 0.228
43 11.202 0.389 0.211 1.984 1.974 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.231 0.224
45 11.198 0.383 0.216 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.232 0.226
47 11.208 0.409 0.200 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.230 0.223
49 11.175 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
50 11.169 0.333 0.240 1.980 1.975 1.976 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.223
51 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 0.225
52 11.169 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
53 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 0.226
54 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
61 11.156 0.311 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
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 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 0.230
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.227 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 0.229
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 0.243 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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.482 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 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 1.705 1.854 1.646 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.702 1.838 -0.025 1.742 1.714 1.665 -0.098 -0.089 -0.071
0.006 0.006 0.004 0.005 0.005
9 6.782 1.877 -0.044 1.698 1.856 1.667 -0.082 -0.134 -0.085
0.007 0.005 0.006 0.006 0.005
10 6.740 1.831 -0.028 1.762 1.741 1.683 -0.104 -0.093 -0.079
0.007 0.005 0.004 0.005 0.005
11 6.784 1.884 -0.047 1.702 1.863 1.651 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.887 -0.048 1.665 1.870 1.671 -0.080 -0.140 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.797 1.873 -0.047 1.736 1.735 1.770 -0.098 -0.102 -0.103
0.008 0.006 0.005 0.008 0.006
16 6.795 1.875 -0.049 1.713 1.736 1.783 -0.089 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.811 1.871 -0.050 1.735 1.755 1.774 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.803 1.873 -0.049 1.723 1.725 1.800 -0.092 -0.099 -0.112
0.008 0.006 0.005 0.008 0.006
22 6.771 1.878 -0.051 1.754 1.718 1.739 -0.101 -0.099 -0.100
0.007 0.006 0.007 0.008 0.006
24 6.805 1.874 -0.049 1.711 1.737 1.800 -0.089 -0.100 -0.112
0.008 0.006 0.005 0.008 0.006
31 6.793 1.864 -0.043 1.763 1.721 1.763 -0.103 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.799 1.865 -0.044 1.766 1.736 1.750 -0.103 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.786 1.865 -0.042 1.766 1.703 1.766 -0.103 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.802 1.868 -0.046 1.760 1.739 1.757 -0.101 -0.104 -0.104
0.007 0.006 0.006 0.008 0.006
35 6.813 1.863 -0.045 1.779 1.715 1.776 -0.110 -0.091 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.802 1.865 -0.044 1.761 1.739 1.757 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.801 1.860 -0.041 1.755 1.742 1.760 -0.100 -0.102 -0.104
0.007 0.006 0.006 0.008 0.006
40 6.819 1.860 -0.044 1.753 1.749 1.781 -0.101 -0.103 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.812 1.860 -0.043 1.756 1.755 1.761 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.820 1.860 -0.044 1.749 1.754 1.782 -0.100 -0.104 -0.110
0.008 0.006 0.006 0.008 0.006
46 6.819 1.861 -0.045 1.759 1.760 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.814 1.861 -0.044 1.754 1.751 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.822 1.859 -0.044 1.765 1.743 1.780 -0.104 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 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
57 6.834 1.858 -0.045 1.771 1.755 1.781 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
58 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
59 6.834 1.858 -0.045 1.770 1.757 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.768 1.754 1.778 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.781 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 1.779 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 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -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 2.672 1.347 0.012 0.226 0.371 0.302 0.048 0.015 0.041
0.059 0.059 0.067 0.050 0.075
mulliken: Qtot = 867.000
cgvc: Finished line minimization 15. Mean atomic displacement = 0.0147
* Maximum dynamic memory allocated = 891 MB
siesta: ==============================
Begin CG move = 38
==============================
outcoor: Atomic coordinates (fractional):
1.01412320 0.65944414 0.38006888 1 1 Zn
0.50569631 0.65920335 0.37724783 1 2 Zn
0.99712997 0.32867001 0.37684352 1 3 Zn
0.50318790 0.33951509 0.38695634 1 4 Zn
1.00475912 0.99511658 0.37709686 1 5 Zn
0.50700549 0.99595237 0.37711400 1 6 Zn
0.68477147 0.66120969 0.38793770 2 7 O
0.19897797 0.62937333 0.39414647 2 8 O
0.68727985 0.32903015 0.38818074 2 9 O
0.18621471 0.34462030 0.38738743 2 10 O
0.68765932 0.99391725 0.38761658 2 11 O
0.18581121 0.99480279 0.39042020 2 12 O
0.24484136 0.15617888 0.35601140 1 13 Zn
0.43647747 0.17019662 0.35454662 2 14 O
0.73758459 0.82734944 0.35572506 1 15 Zn
0.93667389 0.82205102 0.35388401 2 16 O
0.23682811 0.82674200 0.35910516 1 17 Zn
0.42822159 0.82791358 0.35303442 2 18 O
0.73651880 0.49499126 0.35572419 1 19 Zn
0.93502091 0.49929727 0.35145522 2 20 O
0.23608074 0.49802235 0.33907225 1 21 Zn
0.42647485 0.49404346 0.34891366 2 22 O
0.73538685 0.16202563 0.35560083 1 23 Zn
0.93334513 0.16122149 0.35075069 2 24 O
0.49407988 0.16130638 0.28698397 1 25 Zn
0.99269252 0.82745709 0.28657689 1 26 Zn
0.49363833 0.82918062 0.28662096 1 27 Zn
0.97522075 0.49580727 0.28330209 1 28 Zn
0.49583582 0.49467531 0.28384918 1 29 Zn
0.99390946 0.16197180 0.28419021 1 30 Zn
0.18746440 0.16515682 0.29037387 2 31 O
0.68599795 0.82933855 0.28879545 2 32 O
0.18570957 0.82655394 0.29195917 2 33 O
0.68829016 0.49540144 0.28821133 2 34 O
0.17056599 0.49734022 0.27985932 2 35 O
0.68611583 0.16048935 0.28835032 2 36 O
0.23567818 0.99499368 0.25459324 1 37 Zn
0.43211492 0.99480624 0.25358252 2 38 O
0.73537441 0.66312529 0.25218932 1 39 Zn
0.92980071 0.66744567 0.25195460 2 40 O
0.24163010 0.67126292 0.25141864 1 41 Zn
0.43455523 0.66361298 0.25300056 2 42 O
0.73502565 0.32698454 0.25225384 1 43 Zn
0.92962425 0.32529982 0.25185110 2 44 O
0.24363295 0.32644658 0.25143371 1 45 Zn
0.43581114 0.32703868 0.25272526 2 46 O
0.74206546 0.99494795 0.25228805 1 47 Zn
0.93666768 0.99361936 0.25302970 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27629156 0.46944335 0.42369207 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.1877 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000090 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5295 -92231.6965 -92231.7047 0.0294 -3.5205
Dipole moment in unit cell = 0.0000 0.0000 5.0751 D
Electric field for dipole correction = -0.000000 -0.000000 -0.002446 Ry/Bohr/e
siesta: 2 -92232.1399 -92231.3947 -92231.4030 0.1549 -3.8326
Dipole moment in unit cell = 0.0000 0.0000 0.6654 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: 3 -92231.5193 -92231.6758 -92231.6996 0.0259 -3.5294
Dipole moment in unit cell = 0.0000 0.0000 0.6420 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e
siesta: 4 -92231.5192 -92231.6755 -92231.6836 0.0258 -3.5287
Dipole moment in unit cell = 0.0000 0.0000 0.5529 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e
siesta: 5 -92231.5182 -92231.5722 -92231.5804 0.0094 -3.5203
Dipole moment in unit cell = 0.0000 0.0000 0.5818 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000280 Ry/Bohr/e
siesta: 6 -92231.5184 -92231.5641 -92231.5722 0.0081 -3.5209
Dipole moment in unit cell = 0.0000 0.0000 0.5897 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000284 Ry/Bohr/e
siesta: 7 -92231.5167 -92231.5236 -92231.5317 0.0023 -3.5268
Dipole moment in unit cell = 0.0000 0.0000 0.5971 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000288 Ry/Bohr/e
siesta: 8 -92231.5167 -92231.5211 -92231.5292 0.0022 -3.5271
Dipole moment in unit cell = 0.0000 0.0000 0.5897 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000284 Ry/Bohr/e
siesta: 9 -92231.5163 -92231.5159 -92231.5240 0.0006 -3.5265
Dipole moment in unit cell = 0.0000 0.0000 0.5872 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e
siesta: 10 -92231.5163 -92231.5157 -92231.5239 0.0005 -3.5262
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: E_KS(eV) = -92231.5156
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.841565 -4.439015 -0.885758
----------------------------------------
Max 1.385455
Res 0.353905 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.233246 constrained
Stress-tensor-Voigt (kbar): -20.95 -28.99 -12.79 -0.27 -0.67 1.16
(Free)E + p*V (eV/cell) -92191.8471
Target enthalpy (eV/cell) -92231.5238
mulliken: Mulliken Atomic and Orbital Populations:
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 0.501 0.202 1.975 1.979 1.976 1.976 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.161 0.212
2 11.245 0.459 0.223 1.977 1.979 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.190 0.235
3 11.199 0.479 0.203 1.977 1.978 1.974 1.982 1.973 0.008
0.005 0.002 0.003 0.009 0.236 0.156 0.216
4 11.310 0.520 0.197 1.977 1.976 1.976 1.975 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.221 0.246
5 11.215 0.470 0.210 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.221
6 11.222 0.469 0.209 1.978 1.982 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.233 0.177 0.228
13 11.213 0.410 0.205 1.981 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.234 0.224
15 11.210 0.375 0.224 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.215
17 11.242 0.424 0.207 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.225 0.238 0.230
19 11.215 0.376 0.224 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.218
21 11.210 0.376 0.269 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.007 0.005 0.214 0.213 0.236
23 11.205 0.373 0.222 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.242 0.211
25 11.211 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 0.226 0.228
26 11.212 0.398 0.213 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
27 11.214 0.395 0.212 1.981 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
28 11.188 0.373 0.222 1.982 1.973 1.976 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.219
29 11.211 0.380 0.223 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.207 0.389 0.217 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
37 11.236 0.448 0.182 1.984 1.975 1.976 1.982 1.976 0.004
0.007 0.007 0.005 0.006 0.225 0.232 0.228
39 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 0.230 0.232 0.225
41 11.203 0.387 0.216 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.223 0.234 0.228
43 11.202 0.387 0.212 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
45 11.197 0.381 0.218 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.227
47 11.208 0.409 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 0.223
49 11.177 0.350 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 0.223
50 11.168 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
51 11.176 0.338 0.238 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
52 11.169 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
53 11.174 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 0.226
54 11.177 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 0.226
61 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.482 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.782 1.882 -0.046 1.706 1.856 1.647 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
8 6.707 1.837 -0.025 1.744 1.719 1.667 -0.099 -0.090 -0.071
0.007 0.006 0.004 0.005 0.005
9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.085
0.007 0.005 0.006 0.006 0.005
10 6.741 1.832 -0.028 1.764 1.740 1.683 -0.105 -0.093 -0.079
0.007 0.005 0.004 0.005 0.005
11 6.787 1.883 -0.047 1.702 1.865 1.654 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.006
12 6.776 1.887 -0.048 1.663 1.872 1.671 -0.080 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.734 1.738 1.771 -0.097 -0.102 -0.104
0.008 0.006 0.005 0.007 0.006
16 6.794 1.875 -0.049 1.713 1.735 1.784 -0.089 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.808 1.870 -0.049 1.732 1.757 1.772 -0.097 -0.105 -0.106
0.008 0.006 0.005 0.008 0.007
20 6.804 1.873 -0.049 1.725 1.724 1.801 -0.092 -0.099 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.772 1.878 -0.052 1.758 1.719 1.738 -0.102 -0.100 -0.100
0.007 0.006 0.007 0.008 0.006
24 6.806 1.874 -0.050 1.712 1.737 1.801 -0.089 -0.100 -0.113
0.008 0.006 0.005 0.008 0.006
31 6.794 1.864 -0.043 1.762 1.722 1.763 -0.103 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.798 1.864 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.786 1.865 -0.043 1.765 1.705 1.766 -0.103 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.760 1.741 1.755 -0.101 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
35 6.814 1.863 -0.045 1.780 1.717 1.775 -0.110 -0.092 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.803 1.865 -0.044 1.761 1.741 1.756 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.800 1.860 -0.041 1.753 1.742 1.760 -0.099 -0.102 -0.104
0.007 0.006 0.006 0.007 0.006
40 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
42 6.813 1.860 -0.043 1.756 1.757 1.761 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.822 1.860 -0.044 1.750 1.755 1.782 -0.100 -0.105 -0.110
0.008 0.006 0.006 0.008 0.006
46 6.819 1.861 -0.045 1.759 1.760 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
48 6.815 1.862 -0.044 1.755 1.751 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.046 1.770 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.834 1.858 -0.045 1.770 1.758 1.778 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.768 1.755 1.777 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 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
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
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 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 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
79 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
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 -0.051 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 -0.083 -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 2.671 1.339 0.012 0.226 0.372 0.305 0.048 0.015 0.043
0.059 0.059 0.067 0.050 0.075
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 892 MB
siesta: ==============================
Begin CG move = 39
==============================
outcoor: Atomic coordinates (fractional):
1.01338420 0.65926811 0.38010936 1 1 Zn
0.50721279 0.65865546 0.37728180 1 2 Zn
0.99769780 0.32917475 0.37715811 1 3 Zn
0.50313652 0.34160415 0.38644459 1 4 Zn
1.00400588 0.99473290 0.37676268 1 5 Zn
0.50753245 0.99726170 0.37685544 1 6 Zn
0.68434793 0.66111537 0.38733276 2 7 O
0.19860278 0.62899411 0.39302549 2 8 O
0.68597626 0.32919689 0.38777384 2 9 O
0.18650742 0.34655258 0.38729709 2 10 O
0.68767910 0.99367306 0.38710516 2 11 O
0.18705600 0.99674574 0.39003218 2 12 O
0.24531246 0.15704746 0.35614798 1 13 Zn
0.43687430 0.17310315 0.35523675 2 14 O
0.73669619 0.82761522 0.35569787 1 15 Zn
0.93627825 0.82180126 0.35370029 2 16 O
0.23708266 0.82587001 0.35944972 1 17 Zn
0.42768463 0.82907404 0.35350503 2 18 O
0.73725371 0.49448624 0.35565690 1 19 Zn
0.93546177 0.49885400 0.35124349 2 20 O
0.23601300 0.49557663 0.33836339 1 21 Zn
0.42483495 0.49455672 0.34859774 2 22 O
0.73582932 0.16234871 0.35543468 1 23 Zn
0.93392847 0.16143395 0.35084220 2 24 O
0.49423764 0.16091461 0.28711948 1 25 Zn
0.99261738 0.82740991 0.28649330 1 26 Zn
0.49350710 0.82957835 0.28638857 1 27 Zn
0.97498229 0.49553636 0.28308961 1 28 Zn
0.49645404 0.49466383 0.28396589 1 29 Zn
0.99328961 0.16216939 0.28452294 1 30 Zn
0.18709168 0.16619075 0.29063271 2 31 O
0.68530773 0.82916564 0.28842428 2 32 O
0.18520357 0.82602343 0.29218135 2 33 O
0.68808579 0.49540941 0.28779193 2 34 O
0.16931148 0.49679928 0.27928647 2 35 O
0.68534425 0.16020544 0.28801376 2 36 O
0.23362210 0.99539940 0.25540291 1 37 Zn
0.43073025 0.99443262 0.25412115 2 38 O
0.73622967 0.66307845 0.25202283 1 39 Zn
0.92951266 0.66740392 0.25178723 2 40 O
0.24245606 0.67116480 0.25148016 1 41 Zn
0.43462996 0.66418144 0.25347647 2 42 O
0.73582809 0.32679368 0.25212922 1 43 Zn
0.92978128 0.32492389 0.25181956 2 44 O
0.24405181 0.32650862 0.25142434 1 45 Zn
0.43605801 0.32699946 0.25306984 2 46 O
0.74283833 0.99505750 0.25217427 1 47 Zn
0.93713431 0.99446518 0.25307368 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27808839 0.47290175 0.42264714 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.0910 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000044 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.4876 -92231.7601 -92231.7682 0.0348 -3.5110
Dipole moment in unit cell = 0.0000 0.0000 6.8865 D
Electric field for dipole correction = -0.000000 -0.000000 -0.003319 Ry/Bohr/e
siesta: 2 -92233.0912 -92231.2235 -92231.2318 0.3985 -3.7725
Dipole moment in unit cell = 0.0000 0.0000 0.4787 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e
siesta: 3 -92231.4707 -92231.7382 -92231.7871 0.0299 -3.5142
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: 4 -92231.4667 -92231.7226 -92231.7307 0.0284 -3.5191
Dipole moment in unit cell = 0.0000 0.0000 0.8346 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e
siesta: 5 -92231.4625 -92231.6682 -92231.6762 0.0229 -3.5213
Dipole moment in unit cell = 0.0000 0.0000 0.6435 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e
siesta: 6 -92231.4649 -92231.5296 -92231.5376 0.0091 -3.5086
Dipole moment in unit cell = 0.0000 0.0000 0.3961 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000191 Ry/Bohr/e
siesta: 7 -92231.4642 -92231.4936 -92231.5017 0.0083 -3.5064
Dipole moment in unit cell = 0.0000 0.0000 0.6482 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e
siesta: 8 -92231.4604 -92231.4629 -92231.4711 0.0034 -3.5172
Dipole moment in unit cell = 0.0000 0.0000 0.6205 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e
siesta: 9 -92231.4603 -92231.4632 -92231.4712 0.0033 -3.5164
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: 10 -92231.4595 -92231.4566 -92231.4646 0.0009 -3.5163
Dipole moment in unit cell = 0.0000 0.0000 0.6474 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e
siesta: 11 -92231.4595 -92231.4566 -92231.4647 0.0008 -3.5165
Dipole moment in unit cell = 0.0000 0.0000 0.6464 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e
siesta: 12 -92231.4594 -92231.4573 -92231.4653 0.0005 -3.5154
Dipole moment in unit cell = 0.0000 0.0000 0.6541 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e
siesta: E_KS(eV) = -92231.4578
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.778036 -4.464024 -0.304243
----------------------------------------
Max 1.385963
Res 0.369996 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.822411 constrained
Stress-tensor-Voigt (kbar): -22.06 -29.65 -12.87 -0.30 -0.61 1.09
(Free)E + p*V (eV/cell) -92190.6204
Target enthalpy (eV/cell) -92231.4659
mulliken: Mulliken Atomic and Orbital Populations:
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 0.502 0.202 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.238 0.161 0.212
2 11.249 0.459 0.225 1.977 1.979 1.972 1.974 1.968 0.009
0.005 0.003 0.005 0.008 0.237 0.193 0.235
3 11.200 0.481 0.202 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.003 0.009 0.235 0.156 0.216
4 11.302 0.506 0.203 1.977 1.976 1.976 1.975 1.967 0.008
0.006 0.004 0.007 0.007 0.223 0.222 0.245
5 11.219 0.476 0.207 1.979 1.980 1.973 1.982 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.173 0.222
6 11.221 0.467 0.210 1.978 1.982 1.970 1.982 1.970 0.008
0.004 0.001 0.002 0.008 0.234 0.177 0.228
13 11.210 0.405 0.207 1.981 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.234 0.224
15 11.206 0.371 0.226 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.240 0.242 0.214
17 11.238 0.423 0.205 1.981 1.976 1.976 1.983 1.972 0.004
0.006 0.007 0.005 0.006 0.225 0.237 0.230
19 11.216 0.376 0.224 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.219
21 11.203 0.366 0.275 1.985 1.977 1.963 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.212 0.235
23 11.205 0.375 0.221 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.241 0.211
25 11.212 0.403 0.206 1.982 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.005 0.006 0.233 0.226 0.229
26 11.213 0.398 0.213 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
27 11.212 0.390 0.214 1.981 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
28 11.185 0.368 0.225 1.982 1.973 1.976 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.235 0.223 0.219
29 11.208 0.375 0.226 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.005 0.004 0.006 0.236 0.226 0.234
30 11.205 0.384 0.220 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
37 11.237 0.451 0.181 1.984 1.975 1.976 1.982 1.975 0.004
0.007 0.007 0.005 0.006 0.225 0.232 0.227
39 11.200 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
41 11.203 0.387 0.216 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.223 0.234 0.228
43 11.200 0.384 0.214 1.983 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.231 0.224
45 11.196 0.378 0.220 1.981 1.977 1.975 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.223 0.233 0.227
47 11.208 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 0.223
49 11.180 0.356 0.227 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.227 0.223
50 11.168 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 0.224
51 11.178 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.227 0.226
52 11.168 0.330 0.242 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
53 11.175 0.336 0.239 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
54 11.177 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 0.227 0.226
61 11.157 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.228 0.229
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 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.788 1.880 -0.046 1.709 1.860 1.649 -0.085 -0.137 -0.074
0.007 0.006 0.006 0.007 0.006
8 6.714 1.834 -0.026 1.748 1.726 1.670 -0.101 -0.091 -0.072
0.007 0.005 0.004 0.005 0.005
9 6.788 1.874 -0.044 1.698 1.859 1.674 -0.082 -0.135 -0.085
0.007 0.005 0.006 0.006 0.005
10 6.742 1.832 -0.029 1.767 1.739 1.683 -0.105 -0.092 -0.079
0.007 0.005 0.004 0.005 0.005
11 6.792 1.882 -0.047 1.702 1.868 1.658 -0.083 -0.140 -0.080
0.007 0.006 0.006 0.006 0.006
12 6.774 1.885 -0.047 1.659 1.876 1.671 -0.078 -0.141 -0.081
0.007 0.006 0.006 0.006 0.005
14 6.799 1.872 -0.047 1.731 1.742 1.772 -0.096 -0.103 -0.104
0.008 0.006 0.005 0.007 0.006
16 6.794 1.876 -0.049 1.712 1.734 1.785 -0.088 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.804 1.870 -0.048 1.727 1.759 1.767 -0.096 -0.105 -0.104
0.008 0.006 0.005 0.008 0.007
20 6.805 1.874 -0.050 1.727 1.723 1.802 -0.093 -0.099 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.774 1.878 -0.053 1.762 1.721 1.735 -0.104 -0.100 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.808 1.874 -0.050 1.713 1.737 1.802 -0.089 -0.100 -0.113
0.008 0.007 0.005 0.008 0.006
31 6.795 1.864 -0.043 1.761 1.724 1.765 -0.103 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.798 1.864 -0.043 1.766 1.738 1.748 -0.102 -0.104 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.787 1.865 -0.043 1.764 1.708 1.765 -0.103 -0.100 -0.101
0.007 0.005 0.006 0.008 0.005
34 6.803 1.867 -0.045 1.761 1.743 1.753 -0.101 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
35 6.816 1.863 -0.046 1.781 1.721 1.773 -0.111 -0.092 -0.108
0.008 0.006 0.006 0.008 0.006
36 6.803 1.864 -0.044 1.763 1.743 1.753 -0.102 -0.106 -0.101
0.007 0.006 0.006 0.008 0.005
38 6.798 1.860 -0.041 1.751 1.742 1.760 -0.098 -0.102 -0.104
0.007 0.006 0.006 0.007 0.006
40 6.822 1.860 -0.045 1.754 1.752 1.781 -0.102 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.814 1.860 -0.044 1.757 1.759 1.760 -0.101 -0.106 -0.104
0.008 0.006 0.006 0.008 0.006
44 6.824 1.860 -0.045 1.751 1.756 1.783 -0.101 -0.105 -0.110
0.008 0.007 0.006 0.008 0.006
46 6.818 1.861 -0.044 1.758 1.761 1.761 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
48 6.815 1.862 -0.045 1.755 1.751 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.818 1.859 -0.043 1.762 1.742 1.778 -0.103 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.834 1.858 -0.045 1.770 1.758 1.777 -0.106 -0.107 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.768 1.756 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 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
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
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 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -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 2.668 1.325 0.013 0.225 0.374 0.308 0.049 0.016 0.045
0.060 0.059 0.066 0.051 0.076
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 893 MB
siesta: ==============================
Begin CG move = 40
==============================
outcoor: Atomic coordinates (fractional):
1.01411578 0.65944237 0.38006929 1 1 Zn
0.50571154 0.65919784 0.37724817 1 2 Zn
0.99713567 0.32867508 0.37684668 1 3 Zn
0.50318738 0.33953606 0.38695120 1 4 Zn
1.00475156 0.99511273 0.37709351 1 5 Zn
0.50701078 0.99596552 0.37711141 1 6 Zn
0.68476722 0.66120874 0.38793162 2 7 O
0.19897420 0.62936952 0.39413521 2 8 O
0.68726676 0.32903182 0.38817666 2 9 O
0.18621765 0.34463970 0.38738652 2 10 O
0.68765952 0.99391480 0.38761144 2 11 O
0.18582371 0.99482230 0.39041630 2 12 O
0.24484609 0.15618760 0.35601277 1 13 Zn
0.43648146 0.17022581 0.35455355 2 14 O
0.73757567 0.82735211 0.35572479 1 15 Zn
0.93666992 0.82204851 0.35388217 2 16 O
0.23683066 0.82673325 0.35910862 1 17 Zn
0.42821620 0.82792524 0.35303914 2 18 O
0.73652618 0.49498619 0.35572351 1 19 Zn
0.93502534 0.49929282 0.35145309 2 20 O
0.23608006 0.49799779 0.33906513 1 21 Zn
0.42645838 0.49404861 0.34891048 2 22 O
0.73539129 0.16202888 0.35559916 1 23 Zn
0.93335099 0.16122362 0.35075160 2 24 O
0.49408146 0.16130245 0.28698533 1 25 Zn
0.99269176 0.82745662 0.28657605 1 26 Zn
0.49363701 0.82918462 0.28661863 1 27 Zn
0.97521835 0.49580455 0.28329996 1 28 Zn
0.49584203 0.49467519 0.28385036 1 29 Zn
0.99390324 0.16197378 0.28419355 1 30 Zn
0.18746065 0.16516720 0.29037647 2 31 O
0.68599102 0.82933681 0.28879172 2 32 O
0.18570449 0.82654861 0.29196140 2 33 O
0.68828811 0.49540152 0.28820712 2 34 O
0.17055339 0.49733479 0.27985356 2 35 O
0.68610809 0.16048650 0.28834695 2 36 O
0.23565753 0.99499776 0.25460137 1 37 Zn
0.43210102 0.99480249 0.25358793 2 38 O
0.73538300 0.66312482 0.25218765 1 39 Zn
0.92979782 0.66744525 0.25195292 2 40 O
0.24163840 0.67126194 0.25141926 1 41 Zn
0.43455598 0.66361869 0.25300534 2 42 O
0.73503370 0.32698263 0.25225259 1 43 Zn
0.92962583 0.32529605 0.25185078 2 44 O
0.24363715 0.32644720 0.25143362 1 45 Zn
0.43581362 0.32703829 0.25272872 2 46 O
0.74207322 0.99494905 0.25228691 1 47 Zn
0.93667236 0.99362786 0.25303014 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27630960 0.46947807 0.42368158 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 1.3151 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000634 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5511 -92231.1951 -92231.2031 0.0384 -3.5564
Dipole moment in unit cell = -0.0000 -0.0000 -6.3911 D
Electric field for dipole correction = 0.000000 0.000000 0.003080 Ry/Bohr/e
siesta: 2 -92233.4098 -92231.2437 -92231.2517 0.5082 -3.8034
Dipole moment in unit cell = 0.0000 0.0000 0.7265 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e
siesta: 3 -92231.5262 -92231.2231 -92231.2468 0.0346 -3.5293
Dipole moment in unit cell = 0.0000 0.0000 0.4930 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e
siesta: 4 -92231.5236 -92231.2361 -92231.2442 0.0328 -3.5228
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: 5 -92231.5228 -92231.2476 -92231.2558 0.0318 -3.5288
Dipole moment in unit cell = 0.0000 0.0000 0.6313 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e
siesta: 6 -92231.5223 -92231.4281 -92231.4362 0.0097 -3.5338
Dipole moment in unit cell = 0.0000 0.0000 0.5216 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e
siesta: 7 -92231.5188 -92231.4674 -92231.4756 0.0054 -3.5269
Dipole moment in unit cell = 0.0000 0.0000 0.6002 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e
siesta: 8 -92231.5175 -92231.4991 -92231.5073 0.0035 -3.5247
Dipole moment in unit cell = 0.0000 0.0000 0.5785 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e
siesta: 9 -92231.5169 -92231.5015 -92231.5096 0.0028 -3.5241
Dipole moment in unit cell = 0.0000 0.0000 0.6039 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e
siesta: 10 -92231.5163 -92231.5109 -92231.5190 0.0010 -3.5253
Dipole moment in unit cell = 0.0000 0.0000 0.5836 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e
siesta: 11 -92231.5163 -92231.5131 -92231.5213 0.0005 -3.5256
Dipole moment in unit cell = 0.0000 0.0000 0.5924 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000286 Ry/Bohr/e
siesta: 12 -92231.5163 -92231.5139 -92231.5221 0.0005 -3.5261
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: E_KS(eV) = -92231.5150
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 3.834310 -4.436377 -0.883620
----------------------------------------
Max 1.385529
Res 0.354009 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.241429 constrained
Stress-tensor-Voigt (kbar): -20.97 -28.99 -12.79 -0.27 -0.67 1.16
(Free)E + p*V (eV/cell) -92191.8337
Target enthalpy (eV/cell) -92231.5232
mulliken: Mulliken Atomic and Orbital Populations:
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 0.502 0.202 1.975 1.979 1.976 1.976 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.161 0.212
2 11.245 0.459 0.223 1.977 1.979 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.191 0.235
3 11.199 0.479 0.203 1.977 1.978 1.974 1.982 1.973 0.008
0.005 0.002 0.003 0.009 0.236 0.156 0.216
4 11.310 0.520 0.197 1.977 1.976 1.976 1.975 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.221 0.246
5 11.215 0.470 0.210 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.221
6 11.222 0.469 0.209 1.978 1.982 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.233 0.177 0.228
13 11.213 0.410 0.205 1.981 1.975 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.234 0.224
15 11.210 0.375 0.224 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.215
17 11.242 0.424 0.207 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.225 0.238 0.230
19 11.216 0.376 0.224 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.218
21 11.210 0.376 0.269 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.213 0.236
23 11.205 0.373 0.222 1.983 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.242 0.211
25 11.211 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 0.226 0.228
26 11.212 0.399 0.213 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
27 11.214 0.395 0.212 1.981 1.974 1.978 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.226 0.231
28 11.188 0.373 0.222 1.982 1.973 1.976 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.219
29 11.211 0.380 0.223 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.207 0.389 0.218 1.980 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
37 11.236 0.448 0.182 1.984 1.975 1.976 1.982 1.976 0.004
0.007 0.007 0.005 0.006 0.225 0.232 0.228
39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.225
41 11.203 0.387 0.216 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.223 0.234 0.228
43 11.202 0.387 0.212 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
45 11.197 0.381 0.218 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.227
47 11.208 0.409 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 0.223
49 11.177 0.350 0.231 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.232 0.227 0.223
50 11.168 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
51 11.176 0.338 0.238 1.980 1.975 1.977 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.234 0.228 0.226
52 11.169 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
53 11.174 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 0.226
54 11.177 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 0.226
61 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.482 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.782 1.883 -0.046 1.706 1.857 1.647 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
8 6.707 1.837 -0.025 1.744 1.719 1.667 -0.099 -0.090 -0.071
0.007 0.006 0.004 0.005 0.005
9 6.785 1.876 -0.044 1.698 1.858 1.670 -0.082 -0.134 -0.085
0.007 0.005 0.006 0.006 0.005
10 6.741 1.832 -0.028 1.764 1.740 1.683 -0.105 -0.093 -0.079
0.007 0.005 0.004 0.005 0.005
11 6.787 1.883 -0.047 1.702 1.865 1.654 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.006
12 6.776 1.887 -0.047 1.663 1.872 1.671 -0.079 -0.140 -0.080
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.734 1.738 1.771 -0.097 -0.102 -0.104
0.008 0.006 0.005 0.007 0.006
16 6.794 1.875 -0.049 1.713 1.735 1.784 -0.089 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.808 1.870 -0.049 1.732 1.756 1.771 -0.097 -0.105 -0.106
0.008 0.006 0.005 0.008 0.007
20 6.804 1.873 -0.049 1.725 1.724 1.801 -0.092 -0.099 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.772 1.878 -0.052 1.758 1.719 1.738 -0.102 -0.100 -0.100
0.007 0.006 0.007 0.008 0.006
24 6.806 1.874 -0.050 1.712 1.737 1.801 -0.089 -0.100 -0.113
0.008 0.006 0.005 0.008 0.006
31 6.794 1.864 -0.043 1.762 1.722 1.763 -0.103 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.798 1.864 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.786 1.865 -0.043 1.765 1.705 1.766 -0.103 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.802 1.868 -0.046 1.760 1.741 1.755 -0.101 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
35 6.814 1.863 -0.045 1.780 1.718 1.775 -0.110 -0.092 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.803 1.865 -0.044 1.761 1.741 1.755 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.800 1.860 -0.041 1.753 1.742 1.760 -0.099 -0.102 -0.104
0.007 0.006 0.006 0.007 0.006
40 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
42 6.813 1.860 -0.043 1.756 1.757 1.761 -0.101 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.822 1.860 -0.044 1.750 1.755 1.782 -0.100 -0.105 -0.110
0.008 0.006 0.006 0.008 0.006
46 6.819 1.861 -0.045 1.759 1.760 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
48 6.815 1.862 -0.044 1.755 1.751 1.770 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.046 1.770 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.834 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.834 1.858 -0.045 1.770 1.758 1.778 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.830 1.858 -0.045 1.768 1.755 1.777 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 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
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
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 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 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
79 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
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 -0.051 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 -0.083 -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 2.671 1.339 0.012 0.226 0.372 0.305 0.048 0.015 0.043
0.059 0.059 0.067 0.050 0.075
mulliken: Qtot = 867.000
cgvc: Finished line minimization 16. Mean atomic displacement = 0.0149
* Maximum dynamic memory allocated = 894 MB
siesta: ==============================
Begin CG move = 41
==============================
outcoor: Atomic coordinates (fractional):
1.01382163 0.65949087 0.38008318 1 1 Zn
0.50453374 0.65932042 0.37710109 1 2 Zn
0.99737903 0.32874143 0.37689454 1 3 Zn
0.50308834 0.33929696 0.38695858 1 4 Zn
1.00538431 0.99482100 0.37696990 1 5 Zn
0.50645163 0.99646410 0.37687269 1 6 Zn
0.68525795 0.66093080 0.38771467 2 7 O
0.19908033 0.62934696 0.39338687 2 8 O
0.68700195 0.32916726 0.38799413 2 9 O
0.18604977 0.34577118 0.38731634 2 10 O
0.68783547 0.99425978 0.38750824 2 11 O
0.18557178 0.99571678 0.39024905 2 12 O
0.24503436 0.15767883 0.35618564 1 13 Zn
0.43631109 0.17174834 0.35475755 2 14 O
0.73705160 0.82731306 0.35564888 1 15 Zn
0.93656014 0.82176958 0.35362832 2 16 O
0.23720959 0.82688251 0.35922414 1 17 Zn
0.42805643 0.82821164 0.35305660 2 18 O
0.73654768 0.49493757 0.35547036 1 19 Zn
0.93519297 0.49910325 0.35126466 2 20 O
0.23531930 0.49536339 0.33848831 1 21 Zn
0.42579957 0.49484426 0.34860249 2 22 O
0.73498991 0.16224929 0.35544024 1 23 Zn
0.93356104 0.16170763 0.35085437 2 24 O
0.49370010 0.16133905 0.28701091 1 25 Zn
0.99248801 0.82734747 0.28661308 1 26 Zn
0.49365564 0.82955928 0.28643212 1 27 Zn
0.97453235 0.49583265 0.28316952 1 28 Zn
0.49592675 0.49459477 0.28386153 1 29 Zn
0.99388899 0.16228126 0.28453245 1 30 Zn
0.18707589 0.16600055 0.29042919 2 31 O
0.68602069 0.82943894 0.28866702 2 32 O
0.18558156 0.82605382 0.29233810 2 33 O
0.68842307 0.49529355 0.28807669 2 34 O
0.17061968 0.49745369 0.27945526 2 35 O
0.68609643 0.16024968 0.28822328 2 36 O
0.23572328 0.99512017 0.25499333 1 37 Zn
0.43060605 0.99539073 0.25379013 2 38 O
0.73569359 0.66321649 0.25215134 1 39 Zn
0.92964303 0.66703296 0.25185034 2 40 O
0.24242968 0.67107932 0.25149622 1 41 Zn
0.43449955 0.66337989 0.25309961 2 42 O
0.73549737 0.32690760 0.25215980 1 43 Zn
0.92957942 0.32528638 0.25178963 2 44 O
0.24387439 0.32600075 0.25143370 1 45 Zn
0.43568425 0.32694129 0.25285158 2 46 O
0.74275771 0.99480818 0.25226211 1 47 Zn
0.93694172 0.99401102 0.25297833 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27752139 0.47190674 0.42286189 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.3700 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000178 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5382 -92231.6585 -92231.6666 0.0324 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 3.3931 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001635 Ry/Bohr/e
siesta: 2 -92231.7898 -92231.4782 -92231.4865 0.0787 -3.7197
Dipole moment in unit cell = 0.0000 0.0000 0.8857 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000427 Ry/Bohr/e
siesta: 3 -92231.5340 -92231.6336 -92231.6427 0.0265 -3.5314
Dipole moment in unit cell = 0.0000 0.0000 0.8942 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e
siesta: 4 -92231.5341 -92231.6333 -92231.6414 0.0265 -3.5318
Dipole moment in unit cell = 0.0000 0.0000 0.7619 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000367 Ry/Bohr/e
siesta: 5 -92231.5335 -92231.5583 -92231.5664 0.0135 -3.5229
Dipole moment in unit cell = 0.0000 0.0000 0.5470 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000264 Ry/Bohr/e
siesta: 6 -92231.5334 -92231.5508 -92231.5589 0.0105 -3.5160
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: 7 -92231.5313 -92231.5374 -92231.5455 0.0068 -3.5228
Dipole moment in unit cell = 0.0000 0.0000 0.6264 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e
siesta: 8 -92231.5309 -92231.5303 -92231.5385 0.0015 -3.5244
Dipole moment in unit cell = 0.0000 0.0000 0.6125 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000295 Ry/Bohr/e
siesta: 9 -92231.5305 -92231.5289 -92231.5370 0.0007 -3.5217
Dipole moment in unit cell = 0.0000 0.0000 0.6180 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000298 Ry/Bohr/e
siesta: 10 -92231.5305 -92231.5290 -92231.5371 0.0007 -3.5218
Dipole moment in unit cell = 0.0000 0.0000 0.6212 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e
siesta: 11 -92231.5305 -92231.5295 -92231.5376 0.0003 -3.5223
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: E_KS(eV) = -92231.5295
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.090258 -4.310404 -0.349386
----------------------------------------
Max 1.386773
Res 0.354501 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.210486 constrained
Stress-tensor-Voigt (kbar): -21.15 -29.22 -13.13 -0.35 -0.65 1.15
(Free)E + p*V (eV/cell) -92191.3811
Target enthalpy (eV/cell) -92231.5376
mulliken: Mulliken Atomic and Orbital Populations:
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 0.502 0.201 1.975 1.979 1.976 1.976 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.161 0.211
2 11.247 0.462 0.222 1.976 1.978 1.973 1.974 1.970 0.008
0.005 0.003 0.005 0.008 0.237 0.190 0.236
3 11.198 0.477 0.204 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.156 0.216
4 11.310 0.519 0.198 1.977 1.976 1.976 1.975 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.222 0.246
5 11.216 0.470 0.210 1.979 1.981 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.221
6 11.225 0.472 0.208 1.978 1.982 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.233 0.176 0.229
13 11.213 0.409 0.205 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.234 0.224
15 11.211 0.376 0.223 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.241 0.242 0.214
17 11.237 0.420 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.229
19 11.215 0.376 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 0.218
21 11.207 0.371 0.272 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.212 0.236
23 11.205 0.374 0.223 1.983 1.973 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.242 0.211
25 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 0.233 0.226 0.229
26 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
27 11.215 0.397 0.211 1.981 1.975 1.978 1.981 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.231
28 11.187 0.371 0.224 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.236 0.223 0.219
29 11.209 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.207 0.388 0.218 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
37 11.236 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.228
39 11.202 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
41 11.202 0.385 0.217 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.223 0.234 0.228
43 11.201 0.385 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
45 11.196 0.376 0.221 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.227
47 11.208 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 0.223
49 11.178 0.353 0.229 1.980 1.975 1.977 1.981 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.226 0.223
50 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
51 11.177 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 0.226
52 11.168 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
53 11.174 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
54 11.176 0.339 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 0.226
61 11.157 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.482 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.883 -0.046 1.704 1.857 1.648 -0.083 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.711 1.834 -0.025 1.746 1.725 1.667 -0.100 -0.091 -0.072
0.007 0.006 0.004 0.005 0.005
9 6.785 1.876 -0.044 1.698 1.857 1.671 -0.082 -0.134 -0.085
0.007 0.005 0.006 0.006 0.005
10 6.743 1.832 -0.029 1.765 1.740 1.686 -0.105 -0.093 -0.080
0.007 0.005 0.004 0.005 0.005
11 6.785 1.884 -0.047 1.701 1.864 1.653 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.886 -0.047 1.664 1.875 1.670 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.799 1.872 -0.048 1.733 1.740 1.771 -0.097 -0.103 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.794 1.875 -0.049 1.713 1.733 1.785 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.809 1.870 -0.049 1.731 1.758 1.773 -0.096 -0.105 -0.106
0.008 0.006 0.005 0.008 0.007
20 6.804 1.873 -0.049 1.726 1.722 1.801 -0.093 -0.099 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.771 1.879 -0.052 1.758 1.718 1.737 -0.103 -0.100 -0.100
0.007 0.006 0.007 0.008 0.006
24 6.806 1.874 -0.050 1.712 1.736 1.802 -0.089 -0.100 -0.113
0.008 0.006 0.005 0.008 0.006
31 6.795 1.864 -0.043 1.762 1.724 1.764 -0.104 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.798 1.865 -0.044 1.766 1.738 1.748 -0.102 -0.104 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.786 1.865 -0.042 1.766 1.705 1.765 -0.104 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.761 1.741 1.756 -0.102 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.815 1.863 -0.046 1.780 1.717 1.777 -0.111 -0.091 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.802 1.864 -0.044 1.762 1.741 1.754 -0.102 -0.105 -0.101
0.007 0.006 0.006 0.008 0.005
38 6.801 1.860 -0.041 1.754 1.744 1.758 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
40 6.822 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
42 6.814 1.860 -0.044 1.757 1.759 1.760 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.823 1.860 -0.045 1.751 1.755 1.782 -0.101 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.819 1.861 -0.045 1.759 1.761 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
48 6.814 1.862 -0.044 1.755 1.751 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.046 1.770 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.834 1.858 -0.045 1.770 1.758 1.778 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.755 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 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
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
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 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -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 2.668 1.327 0.013 0.226 0.373 0.307 0.049 0.016 0.045
0.060 0.060 0.067 0.051 0.076
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 896 MB
siesta: ==============================
Begin CG move = 42
==============================
outcoor: Atomic coordinates (fractional):
1.01387631 0.65948185 0.38008059 1 1 Zn
0.50475270 0.65929763 0.37712843 1 2 Zn
0.99733379 0.32872910 0.37688564 1 3 Zn
0.50310675 0.33934141 0.38695720 1 4 Zn
1.00526668 0.99487523 0.37699288 1 5 Zn
0.50655558 0.99637141 0.37691707 1 6 Zn
0.68516672 0.66098247 0.38775500 2 7 O
0.19906060 0.62935115 0.39352599 2 8 O
0.68705118 0.32914208 0.38802806 2 9 O
0.18608098 0.34556083 0.38732938 2 10 O
0.68780276 0.99419564 0.38752743 2 11 O
0.18561861 0.99555049 0.39028014 2 12 O
0.24499936 0.15740160 0.35615351 1 13 Zn
0.43634276 0.17146529 0.35471963 2 14 O
0.73714902 0.82732032 0.35566299 1 15 Zn
0.93658055 0.82182143 0.35367551 2 16 O
0.23713915 0.82685476 0.35920266 1 17 Zn
0.42808613 0.82815839 0.35305335 2 18 O
0.73654368 0.49494661 0.35551743 1 19 Zn
0.93516181 0.49913849 0.35129969 2 20 O
0.23546073 0.49585314 0.33859554 1 21 Zn
0.42592204 0.49469634 0.34865975 2 22 O
0.73506453 0.16220832 0.35546979 1 23 Zn
0.93352199 0.16161765 0.35083526 2 24 O
0.49377100 0.16133225 0.28700616 1 25 Zn
0.99252589 0.82736776 0.28660619 1 26 Zn
0.49365218 0.82948963 0.28646679 1 27 Zn
0.97465989 0.49582743 0.28319377 1 28 Zn
0.49591100 0.49460972 0.28385946 1 29 Zn
0.99389164 0.16222410 0.28446945 1 30 Zn
0.18714742 0.16584562 0.29041939 2 31 O
0.68601518 0.82941995 0.28869021 2 32 O
0.18560441 0.82614580 0.29226807 2 33 O
0.68839798 0.49531362 0.28810094 2 34 O
0.17060735 0.49743158 0.27952931 2 35 O
0.68609859 0.16029371 0.28824627 2 36 O
0.23571106 0.99509741 0.25492046 1 37 Zn
0.43088397 0.99528138 0.25375254 2 38 O
0.73563585 0.66319945 0.25215809 1 39 Zn
0.92967180 0.66710961 0.25186941 2 40 O
0.24228258 0.67111327 0.25148191 1 41 Zn
0.43451004 0.66342428 0.25308208 2 42 O
0.73541117 0.32692154 0.25217705 1 43 Zn
0.92958804 0.32528818 0.25180100 2 44 O
0.24383029 0.32608375 0.25143368 1 45 Zn
0.43570830 0.32695932 0.25282874 2 46 O
0.74263046 0.99483437 0.25226672 1 47 Zn
0.93689164 0.99393979 0.25298796 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27729611 0.47145524 0.42301427 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.6695 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 -92231.5314 -92231.5046 -92231.5128 0.0203 -3.5244
Dipole moment in unit cell = 0.0000 0.0000 0.0368 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000018 Ry/Bohr/e
siesta: 2 -92231.5460 -92231.5300 -92231.5381 0.0185 -3.5145
Dipole moment in unit cell = 0.0000 0.0000 0.6002 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e
siesta: 3 -92231.5313 -92231.5080 -92231.5164 0.0178 -3.5223
Dipole moment in unit cell = 0.0000 0.0000 0.5828 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e
siesta: 4 -92231.5314 -92231.5107 -92231.5188 0.0158 -3.5219
Dipole moment in unit cell = 0.0000 0.0000 0.6232 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: 5 -92231.5311 -92231.5259 -92231.5341 0.0038 -3.5235
Dipole moment in unit cell = 0.0000 0.0000 0.5991 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e
siesta: 6 -92231.5312 -92231.5300 -92231.5382 0.0008 -3.5221
Dipole moment in unit cell = 0.0000 0.0000 0.6166 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000297 Ry/Bohr/e
siesta: 7 -92231.5311 -92231.5304 -92231.5386 0.0004 -3.5226
Dipole moment in unit cell = 0.0000 0.0000 0.6155 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000297 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5310
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.038900 -4.348283 -0.467962
----------------------------------------
Max 1.386729
Res 0.353852 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.194110 constrained
Stress-tensor-Voigt (kbar): -21.11 -29.17 -13.08 -0.34 -0.66 1.15
(Free)E + p*V (eV/cell) -92191.4655
Target enthalpy (eV/cell) -92231.5392
mulliken: Mulliken Atomic and Orbital Populations:
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 0.502 0.201 1.975 1.979 1.976 1.976 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.161 0.211
2 11.247 0.461 0.222 1.977 1.978 1.973 1.974 1.970 0.008
0.005 0.003 0.005 0.008 0.237 0.190 0.235
3 11.198 0.477 0.203 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.003 0.009 0.236 0.156 0.216
4 11.310 0.520 0.198 1.977 1.976 1.976 1.975 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.222 0.246
5 11.216 0.470 0.210 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.174 0.221
6 11.224 0.471 0.209 1.978 1.982 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.233 0.176 0.228
13 11.213 0.409 0.205 1.981 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.223 0.234 0.224
15 11.211 0.376 0.223 1.982 1.973 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.241 0.242 0.215
17 11.238 0.421 0.207 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.229
19 11.215 0.376 0.224 1.982 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.218
21 11.207 0.372 0.272 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.213 0.212 0.236
23 11.205 0.374 0.223 1.983 1.973 1.978 1.983 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.242 0.211
25 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 0.226 0.228
26 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.225
27 11.215 0.396 0.211 1.981 1.975 1.978 1.981 1.974 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.231
28 11.187 0.372 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.219
29 11.209 0.378 0.225 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.207 0.388 0.218 1.981 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.007 0.237 0.224 0.226
37 11.236 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.228
39 11.203 0.387 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 0.225
41 11.202 0.386 0.217 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.005 0.006 0.223 0.234 0.228
43 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
45 11.196 0.377 0.220 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.227
47 11.208 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 0.223
49 11.178 0.353 0.229 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
50 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
51 11.176 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 0.226
52 11.168 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.234 0.227 0.224
53 11.174 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
54 11.177 0.339 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 0.226
61 11.157 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.482 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 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.883 -0.046 1.704 1.857 1.648 -0.083 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.710 1.835 -0.025 1.745 1.724 1.667 -0.100 -0.090 -0.072
0.007 0.006 0.004 0.005 0.005
9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.085
0.007 0.005 0.006 0.006 0.005
10 6.743 1.832 -0.029 1.765 1.740 1.686 -0.105 -0.093 -0.080
0.007 0.005 0.004 0.005 0.005
11 6.785 1.884 -0.047 1.701 1.864 1.653 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.777 1.886 -0.047 1.664 1.875 1.670 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.799 1.872 -0.048 1.733 1.740 1.771 -0.097 -0.103 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.794 1.875 -0.049 1.713 1.733 1.785 -0.089 -0.099 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.809 1.870 -0.049 1.731 1.758 1.772 -0.097 -0.105 -0.106
0.008 0.006 0.005 0.008 0.007
20 6.804 1.873 -0.049 1.726 1.723 1.801 -0.093 -0.099 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.772 1.879 -0.052 1.758 1.718 1.737 -0.103 -0.100 -0.100
0.007 0.006 0.007 0.008 0.006
24 6.806 1.874 -0.050 1.712 1.736 1.801 -0.089 -0.100 -0.113
0.008 0.006 0.005 0.008 0.006
31 6.795 1.864 -0.043 1.762 1.723 1.764 -0.104 -0.101 -0.103
0.007 0.006 0.006 0.008 0.005
32 6.798 1.865 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.786 1.865 -0.042 1.766 1.705 1.766 -0.103 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.761 1.741 1.756 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.815 1.863 -0.046 1.780 1.717 1.776 -0.111 -0.091 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.802 1.864 -0.044 1.762 1.741 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.800 1.860 -0.041 1.754 1.744 1.758 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
40 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
42 6.814 1.860 -0.044 1.757 1.759 1.760 -0.101 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.823 1.860 -0.045 1.751 1.755 1.782 -0.101 -0.105 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.819 1.861 -0.045 1.759 1.761 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
48 6.814 1.862 -0.044 1.755 1.751 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.046 1.770 1.753 1.782 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.834 1.858 -0.045 1.770 1.758 1.778 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.755 1.776 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 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
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
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 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 1.874 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085
0.007 0.005 0.005 0.005 0.005
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.669 1.329 0.013 0.226 0.373 0.306 0.049 0.016 0.045
0.060 0.060 0.067 0.051 0.076
mulliken: Qtot = 867.000
cgvc: Finished line minimization 17. Mean atomic displacement = 0.0121
* Maximum dynamic memory allocated = 897 MB
siesta: ==============================
Begin CG move = 43
==============================
outcoor: Atomic coordinates (fractional):
1.01387338 0.65946437 0.37996830 1 1 Zn
0.50496456 0.65960446 0.37712865 1 2 Zn
0.99702009 0.32882861 0.37680155 1 3 Zn
0.50297614 0.33921626 0.38728364 1 4 Zn
1.00501690 0.99486023 0.37691368 1 5 Zn
0.50647791 0.99653325 0.37689845 1 6 Zn
0.68445827 0.66069375 0.38767952 2 7 O
0.19934538 0.62995737 0.39302656 2 8 O
0.68748501 0.32935737 0.38794939 2 9 O
0.18599154 0.34615899 0.38733405 2 10 O
0.68723926 0.99469595 0.38757449 2 11 O
0.18549041 0.99579951 0.39027374 2 12 O
0.24451513 0.15997251 0.35617847 1 13 Zn
0.43590620 0.17132992 0.35455378 2 14 O
0.73696770 0.82728875 0.35563323 1 15 Zn
0.93657979 0.82187167 0.35346350 2 16 O
0.23702573 0.82750176 0.35914933 1 17 Zn
0.42838454 0.82835487 0.35275641 2 18 O
0.73620131 0.49509176 0.35537979 1 19 Zn
0.93522894 0.49913271 0.35115651 2 20 O
0.23500565 0.49373171 0.33846759 1 21 Zn
0.42572095 0.49488803 0.34847735 2 22 O
0.73505998 0.16218296 0.35543553 1 23 Zn
0.93328700 0.16161909 0.35099761 2 24 O
0.49372941 0.16167082 0.28701304 1 25 Zn
0.99235469 0.82720857 0.28656622 1 26 Zn
0.49367053 0.82958210 0.28651792 1 27 Zn
0.97491227 0.49586909 0.28322810 1 28 Zn
0.49585640 0.49451269 0.28378926 1 29 Zn
0.99387273 0.16234246 0.28484722 1 30 Zn
0.18697896 0.16645009 0.29051251 2 31 O
0.68622311 0.82966222 0.28866839 2 32 O
0.18565664 0.82579627 0.29257064 2 33 O
0.68868481 0.49516017 0.28805046 2 34 O
0.17068296 0.49767380 0.27908657 2 35 O
0.68618902 0.16016369 0.28820495 2 36 O
0.23593624 0.99478897 0.25481801 1 37 Zn
0.43001812 0.99596214 0.25372738 2 38 O
0.73503767 0.66330119 0.25218412 1 39 Zn
0.92968012 0.66704004 0.25184213 2 40 O
0.24284685 0.67138023 0.25148384 1 41 Zn
0.43484773 0.66310394 0.25292051 2 42 O
0.73495465 0.32683646 0.25215425 1 43 Zn
0.92960000 0.32516290 0.25176770 2 44 O
0.24355556 0.32572624 0.25128493 1 45 Zn
0.43558790 0.32689555 0.25275193 2 46 O
0.74337875 0.99476531 0.25225681 1 47 Zn
0.93730857 0.99398583 0.25299683 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27856723 0.47345854 0.42234730 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.5982 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 -92231.5450 -92231.5630 -92231.5712 0.0250 -3.5178
Dipole moment in unit cell = 0.0000 0.0000 1.1524 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000555 Ry/Bohr/e
siesta: 2 -92231.5597 -92231.5342 -92231.5423 0.0432 -3.5365
Dipole moment in unit cell = 0.0000 0.0000 0.7817 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e
siesta: 3 -92231.5422 -92231.5549 -92231.5629 0.0160 -3.5226
Dipole moment in unit cell = 0.0000 0.0000 0.6391 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 4 -92231.5416 -92231.5517 -92231.5597 0.0124 -3.5179
Dipole moment in unit cell = 0.0000 0.0000 0.6232 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: 5 -92231.5422 -92231.5471 -92231.5552 0.0078 -3.5171
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: 6 -92231.5416 -92231.5414 -92231.5495 0.0015 -3.5191
Dipole moment in unit cell = 0.0000 0.0000 0.6598 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e
siesta: 7 -92231.5416 -92231.5414 -92231.5495 0.0015 -3.5195
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: 8 -92231.5413 -92231.5405 -92231.5486 0.0006 -3.5190
Dipole moment in unit cell = 0.0000 0.0000 0.6479 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e
siesta: 9 -92231.5413 -92231.5406 -92231.5487 0.0005 -3.5189
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: E_KS(eV) = -92231.5409
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.380027 -4.240664 -0.180459
----------------------------------------
Max 1.387230
Res 0.353163 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.177557 constrained
Stress-tensor-Voigt (kbar): -21.04 -29.01 -13.36 -0.32 -0.58 1.18
(Free)E + p*V (eV/cell) -92191.4447
Target enthalpy (eV/cell) -92231.5490
mulliken: Mulliken Atomic and Orbital Populations:
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 0.503 0.201 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.211
2 11.247 0.459 0.224 1.977 1.978 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.191 0.235
3 11.198 0.477 0.204 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.236 0.156 0.215
4 11.317 0.528 0.194 1.977 1.976 1.977 1.976 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.222 0.247
5 11.217 0.471 0.210 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.175 0.222
6 11.224 0.470 0.209 1.979 1.982 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.177 0.228
13 11.213 0.409 0.204 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.234 0.224
15 11.212 0.379 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.241 0.241 0.214
17 11.234 0.417 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.229
19 11.214 0.374 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 0.218
21 11.207 0.371 0.273 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.212 0.236
23 11.205 0.372 0.223 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.242 0.242 0.211
25 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 0.226 0.228
26 11.212 0.398 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
27 11.216 0.398 0.210 1.981 1.975 1.978 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.226 0.230
28 11.187 0.371 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.219
29 11.209 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.208 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
37 11.236 0.450 0.181 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
39 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 0.230 0.232 0.225
41 11.202 0.385 0.217 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.224 0.234 0.227
43 11.201 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 0.231 0.224
45 11.195 0.375 0.222 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.227
47 11.207 0.408 0.201 1.983 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
49 11.178 0.353 0.229 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
50 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
51 11.175 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 0.228 0.226
52 11.168 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 0.224
53 11.174 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 0.226
54 11.176 0.339 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
61 11.157 0.311 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
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 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
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 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 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.782 1.882 -0.046 1.705 1.856 1.648 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
8 6.712 1.833 -0.025 1.746 1.727 1.667 -0.101 -0.091 -0.072
0.007 0.006 0.004 0.005 0.005
9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.745 1.832 -0.030 1.764 1.739 1.690 -0.105 -0.093 -0.081
0.008 0.005 0.004 0.006 0.005
11 6.786 1.884 -0.047 1.701 1.864 1.653 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.775 1.886 -0.047 1.662 1.876 1.668 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.735 1.738 1.771 -0.097 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.794 1.875 -0.049 1.714 1.733 1.785 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.809 1.870 -0.049 1.732 1.755 1.775 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.804 1.874 -0.049 1.725 1.722 1.802 -0.092 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.769 1.879 -0.052 1.759 1.717 1.734 -0.103 -0.099 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.808 1.874 -0.050 1.712 1.738 1.802 -0.089 -0.100 -0.113
0.009 0.007 0.005 0.008 0.006
31 6.794 1.864 -0.043 1.763 1.722 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.799 1.865 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.786 1.865 -0.042 1.767 1.703 1.766 -0.104 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.804 1.868 -0.046 1.760 1.741 1.757 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.814 1.863 -0.046 1.779 1.717 1.776 -0.110 -0.091 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.802 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.800 1.860 -0.041 1.755 1.745 1.756 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
40 6.821 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
42 6.815 1.860 -0.044 1.757 1.759 1.761 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.821 1.860 -0.044 1.751 1.752 1.782 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.759 1.761 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.814 1.862 -0.044 1.756 1.750 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.819 1.858 -0.044 1.762 1.743 1.779 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.046 1.771 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.833 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 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.758 1.778 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 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
62 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
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
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 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -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 2.668 1.320 0.013 0.226 0.371 0.308 0.050 0.018 0.047
0.061 0.060 0.067 0.052 0.076
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 898 MB
siesta: ==============================
Begin CG move = 44
==============================
outcoor: Atomic coordinates (fractional):
1.01387389 0.65946743 0.37998793 1 1 Zn
0.50492752 0.65955083 0.37712862 1 2 Zn
0.99707492 0.32881122 0.37681625 1 3 Zn
0.50299897 0.33923814 0.38722658 1 4 Zn
1.00506057 0.99486285 0.37692753 1 5 Zn
0.50649148 0.99650496 0.37690170 1 6 Zn
0.68458211 0.66074422 0.38769272 2 7 O
0.19929560 0.62985139 0.39311386 2 8 O
0.68740917 0.32931973 0.38796314 2 9 O
0.18600717 0.34605443 0.38733323 2 10 O
0.68733776 0.99460849 0.38756626 2 11 O
0.18551282 0.99575598 0.39027486 2 12 O
0.24459978 0.15952309 0.35617410 1 13 Zn
0.43598252 0.17135358 0.35458278 2 14 O
0.73699940 0.82729427 0.35563843 1 15 Zn
0.93657992 0.82186289 0.35350056 2 16 O
0.23704556 0.82738866 0.35915865 1 17 Zn
0.42833238 0.82832052 0.35280832 2 18 O
0.73626116 0.49506639 0.35540385 1 19 Zn
0.93521721 0.49913372 0.35118154 2 20 O
0.23508521 0.49410255 0.33848995 1 21 Zn
0.42575610 0.49485452 0.34850924 2 22 O
0.73506078 0.16218739 0.35544152 1 23 Zn
0.93332808 0.16161884 0.35096923 2 24 O
0.49373668 0.16161163 0.28701183 1 25 Zn
0.99238461 0.82723640 0.28657321 1 26 Zn
0.49366732 0.82956594 0.28650898 1 27 Zn
0.97486815 0.49586181 0.28322210 1 28 Zn
0.49586594 0.49452965 0.28380153 1 29 Zn
0.99387603 0.16232176 0.28478118 1 30 Zn
0.18700841 0.16634442 0.29049623 2 31 O
0.68618676 0.82961987 0.28867220 2 32 O
0.18564751 0.82585737 0.29251775 2 33 O
0.68863467 0.49518699 0.28805929 2 34 O
0.17066974 0.49763145 0.27916396 2 35 O
0.68617321 0.16018642 0.28821217 2 36 O
0.23589687 0.99484289 0.25483592 1 37 Zn
0.43016948 0.99584314 0.25373178 2 38 O
0.73514223 0.66328341 0.25217957 1 39 Zn
0.92967866 0.66705220 0.25184690 2 40 O
0.24274821 0.67133357 0.25148351 1 41 Zn
0.43478870 0.66315994 0.25294875 2 42 O
0.73503445 0.32685134 0.25215823 1 43 Zn
0.92959791 0.32518480 0.25177352 2 44 O
0.24360358 0.32578874 0.25131094 1 45 Zn
0.43560895 0.32690670 0.25276536 2 46 O
0.74324794 0.99477738 0.25225854 1 47 Zn
0.93723569 0.99397778 0.25299528 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27834503 0.47310834 0.42246389 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 45
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.6609 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5418 -92231.5364 -92231.5445 0.0205 -3.5201
Dipole moment in unit cell = 0.0000 0.0000 0.5125 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e
siesta: 2 -92231.5429 -92231.5417 -92231.5498 0.0082 -3.5156
Dipole moment in unit cell = 0.0000 0.0000 0.5568 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e
siesta: 3 -92231.5423 -92231.5406 -92231.5487 0.0050 -3.5168
Dipole moment in unit cell = 0.0000 0.0000 0.6416 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e
siesta: 4 -92231.5418 -92231.5413 -92231.5495 0.0035 -3.5195
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: 5 -92231.5417 -92231.5413 -92231.5494 0.0029 -3.5199
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 -92231.5417 -92231.5416 -92231.5497 0.0004 -3.5197
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: E_KS(eV) = -92231.5416
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.335050 -4.230560 -0.214242
----------------------------------------
Max 1.387230
Res 0.352914 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.135870 constrained
Stress-tensor-Voigt (kbar): -21.05 -29.03 -13.32 -0.32 -0.58 1.17
(Free)E + p*V (eV/cell) -92191.4473
Target enthalpy (eV/cell) -92231.5497
mulliken: Mulliken Atomic and Orbital Populations:
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 0.503 0.201 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.211
2 11.247 0.460 0.223 1.977 1.978 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.191 0.235
3 11.198 0.477 0.204 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.236 0.156 0.215
4 11.316 0.527 0.195 1.977 1.976 1.977 1.976 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.222 0.246
5 11.217 0.471 0.210 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.175 0.222
6 11.224 0.470 0.209 1.978 1.982 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.177 0.228
13 11.213 0.409 0.205 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.234 0.224
15 11.212 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.214
17 11.235 0.418 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.229
19 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 0.218
21 11.207 0.371 0.273 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.213 0.212 0.236
23 11.205 0.373 0.223 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.242 0.242 0.211
25 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 0.226 0.228
26 11.212 0.398 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.236 0.225 0.226
27 11.216 0.398 0.210 1.981 1.975 1.978 1.981 1.975 0.005
0.005 0.006 0.005 0.006 0.236 0.226 0.230
28 11.187 0.371 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.219
29 11.209 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.208 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
37 11.236 0.450 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.228
39 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 0.230 0.232 0.225
41 11.202 0.385 0.217 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.224 0.234 0.227
43 11.201 0.385 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
45 11.195 0.375 0.221 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.227
47 11.208 0.408 0.201 1.983 1.975 1.976 1.980 1.975 0.004
0.006 0.007 0.005 0.006 0.228 0.231 0.223
49 11.178 0.353 0.229 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
50 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
51 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 0.228 0.226
52 11.168 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 0.224
53 11.174 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 0.226
54 11.176 0.339 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 0.226
61 11.157 0.311 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
63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 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
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 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 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.782 1.883 -0.046 1.705 1.857 1.648 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.711 1.834 -0.025 1.746 1.726 1.667 -0.100 -0.091 -0.072
0.007 0.006 0.004 0.005 0.005
9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.744 1.832 -0.030 1.764 1.740 1.689 -0.105 -0.093 -0.081
0.007 0.005 0.004 0.006 0.005
11 6.786 1.884 -0.047 1.701 1.864 1.653 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.775 1.886 -0.047 1.662 1.876 1.668 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.735 1.738 1.771 -0.097 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.794 1.875 -0.049 1.713 1.733 1.785 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.809 1.870 -0.049 1.732 1.756 1.774 -0.097 -0.105 -0.106
0.008 0.006 0.005 0.008 0.007
20 6.804 1.874 -0.049 1.725 1.722 1.802 -0.092 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.769 1.879 -0.052 1.759 1.717 1.735 -0.103 -0.099 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.808 1.874 -0.050 1.712 1.738 1.802 -0.089 -0.100 -0.113
0.009 0.007 0.005 0.008 0.006
31 6.794 1.864 -0.043 1.763 1.723 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.799 1.865 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.786 1.865 -0.042 1.767 1.704 1.766 -0.104 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.804 1.868 -0.046 1.760 1.741 1.757 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.814 1.863 -0.046 1.779 1.717 1.776 -0.110 -0.091 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.802 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.800 1.860 -0.041 1.755 1.745 1.756 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
40 6.821 1.860 -0.044 1.753 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.815 1.860 -0.044 1.757 1.759 1.761 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.821 1.860 -0.044 1.751 1.753 1.782 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.759 1.761 1.762 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.814 1.862 -0.044 1.756 1.751 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.819 1.858 -0.044 1.762 1.743 1.779 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 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 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.834 1.858 -0.045 1.770 1.758 1.778 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 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
62 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
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
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 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -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 2.668 1.322 0.013 0.226 0.371 0.308 0.050 0.017 0.047
0.061 0.060 0.067 0.051 0.076
mulliken: Qtot = 867.000
cgvc: Finished line minimization 18. Mean atomic displacement = 0.0100
* Maximum dynamic memory allocated = 899 MB
siesta: ==============================
Begin CG move = 45
==============================
outcoor: Atomic coordinates (fractional):
1.01406319 0.65951910 0.37983923 1 1 Zn
0.50443863 0.65981184 0.37709122 1 2 Zn
0.99640998 0.32902197 0.37682865 1 3 Zn
0.50319812 0.33931798 0.38730662 1 4 Zn
1.00518968 0.99476775 0.37703414 1 5 Zn
0.50608738 0.99640805 0.37696873 1 6 Zn
0.68439788 0.66094154 0.38776088 2 7 O
0.19970288 0.63065476 0.39283801 2 8 O
0.68763217 0.32944723 0.38797353 2 9 O
0.18580438 0.34632758 0.38749108 2 10 O
0.68695776 0.99442099 0.38767506 2 11 O
0.18547856 0.99665522 0.39022150 2 12 O
0.24413320 0.16144935 0.35624562 1 13 Zn
0.43576580 0.17079415 0.35433446 2 14 O
0.73709200 0.82763423 0.35576587 1 15 Zn
0.93636188 0.82199103 0.35341963 2 16 O
0.23710000 0.82799658 0.35904204 1 17 Zn
0.42878445 0.82834560 0.35247995 2 18 O
0.73606392 0.49505711 0.35543930 1 19 Zn
0.93506902 0.49939777 0.35113615 2 20 O
0.23525485 0.49441467 0.33817814 1 21 Zn
0.42586337 0.49441510 0.34856106 2 22 O
0.73507839 0.16222450 0.35548969 1 23 Zn
0.93275396 0.16136343 0.35116138 2 24 O
0.49395907 0.16170958 0.28700021 1 25 Zn
0.99254714 0.82709623 0.28647100 1 26 Zn
0.49357463 0.82968502 0.28642424 1 27 Zn
0.97519626 0.49578952 0.28312812 1 28 Zn
0.49583700 0.49437932 0.28371606 1 29 Zn
0.99367663 0.16233373 0.28525471 1 30 Zn
0.18699336 0.16642838 0.29053012 2 31 O
0.68625289 0.82989100 0.28873945 2 32 O
0.18567549 0.82585178 0.29247574 2 33 O
0.68867500 0.49518539 0.28806297 2 34 O
0.17104799 0.49771891 0.27915943 2 35 O
0.68621860 0.16003419 0.28823644 2 36 O
0.23526724 0.99479307 0.25473428 1 37 Zn
0.43042591 0.99574452 0.25360225 2 38 O
0.73525514 0.66327374 0.25218537 1 39 Zn
0.92938301 0.66717081 0.25187336 2 40 O
0.24303544 0.67185982 0.25144320 1 41 Zn
0.43551406 0.66337523 0.25273247 2 42 O
0.73510086 0.32676823 0.25217387 1 43 Zn
0.92951264 0.32490732 0.25187854 2 44 O
0.24340625 0.32571900 0.25117884 1 45 Zn
0.43550766 0.32697734 0.25258044 2 46 O
0.74376510 0.99499733 0.25226979 1 47 Zn
0.93788921 0.99409235 0.25310016 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27986920 0.47478229 0.42204735 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.5767 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5500 -92231.5209 -92231.5290 0.0270 -3.5203
Dipole moment in unit cell = 0.0000 0.0000 1.2612 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000608 Ry/Bohr/e
siesta: 2 -92231.5651 -92231.5423 -92231.5504 0.0278 -3.5370
Dipole moment in unit cell = 0.0000 0.0000 0.8680 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000418 Ry/Bohr/e
siesta: 3 -92231.5496 -92231.5326 -92231.5406 0.0144 -3.5251
Dipole moment in unit cell = 0.0000 0.0000 0.6437 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e
siesta: 4 -92231.5483 -92231.5376 -92231.5457 0.0096 -3.5171
Dipole moment in unit cell = 0.0000 0.0000 0.6458 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 5 -92231.5491 -92231.5428 -92231.5509 0.0076 -3.5157
Dipole moment in unit cell = 0.0000 0.0000 0.6498 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e
siesta: 6 -92231.5481 -92231.5462 -92231.5543 0.0014 -3.5209
Dipole moment in unit cell = 0.0000 0.0000 0.6562 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e
siesta: 7 -92231.5481 -92231.5463 -92231.5544 0.0014 -3.5212
Dipole moment in unit cell = 0.0000 0.0000 0.6454 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 8 -92231.5480 -92231.5470 -92231.5551 0.0004 -3.5194
Dipole moment in unit cell = 0.0000 0.0000 0.6382 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5472
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.498578 -4.536633 0.134887
----------------------------------------
Max 1.386031
Res 0.352954 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.172258 constrained
Stress-tensor-Voigt (kbar): -20.85 -28.88 -13.48 -0.23 -0.55 1.12
(Free)E + p*V (eV/cell) -92191.5734
Target enthalpy (eV/cell) -92231.5553
mulliken: Mulliken Atomic and Orbital Populations:
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 0.503 0.201 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.211
2 11.248 0.460 0.223 1.977 1.978 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.192 0.236
3 11.199 0.479 0.203 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.236 0.156 0.215
4 11.318 0.529 0.194 1.977 1.976 1.977 1.976 1.967 0.008
0.006 0.004 0.007 0.008 0.220 0.222 0.246
5 11.217 0.471 0.210 1.979 1.981 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.175 0.222
6 11.222 0.469 0.209 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.177 0.228
13 11.213 0.408 0.204 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.234 0.224
15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.214
17 11.235 0.419 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.228
19 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
21 11.207 0.371 0.274 1.985 1.977 1.961 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.211 0.236
23 11.204 0.372 0.223 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.242 0.211
25 11.210 0.402 0.205 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.228
26 11.211 0.396 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 0.225
27 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 0.236 0.226 0.231
28 11.188 0.373 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.218
29 11.210 0.379 0.224 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.208 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.224 0.227
37 11.237 0.451 0.181 1.984 1.975 1.976 1.982 1.975 0.004
0.007 0.007 0.005 0.006 0.225 0.232 0.228
39 11.202 0.388 0.212 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.224
41 11.203 0.386 0.217 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.223 0.234 0.228
43 11.201 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 0.231 0.224
45 11.194 0.374 0.222 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.227
47 11.209 0.409 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 0.223
49 11.178 0.352 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
50 11.168 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 0.224
51 11.174 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
52 11.168 0.331 0.241 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
53 11.173 0.331 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
54 11.176 0.339 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
61 11.156 0.311 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
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 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.883 -0.046 1.705 1.856 1.647 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.712 1.833 -0.025 1.746 1.727 1.668 -0.100 -0.091 -0.072
0.007 0.006 0.004 0.005 0.005
9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.740 1.831 -0.029 1.760 1.739 1.689 -0.104 -0.093 -0.081
0.007 0.005 0.004 0.006 0.005
11 6.786 1.884 -0.047 1.701 1.865 1.653 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.774 1.886 -0.047 1.662 1.876 1.667 -0.080 -0.141 -0.078
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.735 1.737 1.771 -0.097 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.794 1.875 -0.049 1.714 1.733 1.784 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.871 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.803 1.874 -0.049 1.724 1.722 1.801 -0.092 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.769 1.879 -0.052 1.758 1.717 1.734 -0.103 -0.099 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.809 1.874 -0.050 1.713 1.739 1.802 -0.090 -0.100 -0.113
0.009 0.007 0.005 0.008 0.007
31 6.794 1.864 -0.043 1.763 1.722 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.798 1.864 -0.043 1.765 1.737 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.787 1.865 -0.043 1.767 1.704 1.767 -0.104 -0.099 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.815 1.864 -0.046 1.781 1.716 1.776 -0.111 -0.091 -0.109
0.008 0.007 0.006 0.008 0.006
36 6.802 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.800 1.860 -0.041 1.754 1.744 1.756 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
40 6.821 1.860 -0.044 1.754 1.752 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.815 1.860 -0.044 1.757 1.758 1.761 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.820 1.860 -0.044 1.751 1.752 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.760 1.760 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.814 1.862 -0.044 1.756 1.750 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.858 -0.044 1.763 1.742 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.771 1.758 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
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 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -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 2.670 1.318 0.013 0.226 0.371 0.309 0.050 0.018 0.048
0.062 0.060 0.067 0.052 0.076
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 900 MB
siesta: ==============================
Begin CG move = 46
==============================
outcoor: Atomic coordinates (fractional):
1.01402858 0.65950965 0.37986642 1 1 Zn
0.50452803 0.65976411 0.37709806 1 2 Zn
0.99653157 0.32898343 0.37682638 1 3 Zn
0.50316171 0.33930338 0.38729199 1 4 Zn
1.00516607 0.99478514 0.37701464 1 5 Zn
0.50616128 0.99642577 0.37695648 1 6 Zn
0.68443157 0.66090546 0.38774841 2 7 O
0.19962841 0.63050786 0.39288845 2 8 O
0.68759139 0.32942392 0.38797163 2 9 O
0.18584146 0.34627763 0.38746222 2 10 O
0.68702725 0.99445528 0.38765516 2 11 O
0.18548482 0.99649079 0.39023126 2 12 O
0.24421852 0.16109712 0.35623254 1 13 Zn
0.43580543 0.17089645 0.35437986 2 14 O
0.73707507 0.82757206 0.35574257 1 15 Zn
0.93640175 0.82196760 0.35343443 2 16 O
0.23709004 0.82788542 0.35906336 1 17 Zn
0.42870178 0.82834101 0.35253999 2 18 O
0.73609999 0.49505881 0.35543282 1 19 Zn
0.93509611 0.49934949 0.35114445 2 20 O
0.23522383 0.49435760 0.33823515 1 21 Zn
0.42584376 0.49449545 0.34855159 2 22 O
0.73507517 0.16221771 0.35548088 1 23 Zn
0.93285894 0.16141013 0.35112625 2 24 O
0.49391840 0.16169167 0.28700233 1 25 Zn
0.99251742 0.82712186 0.28648969 1 26 Zn
0.49359158 0.82966324 0.28643974 1 27 Zn
0.97513627 0.49580274 0.28314531 1 28 Zn
0.49584230 0.49440681 0.28373168 1 29 Zn
0.99371310 0.16233154 0.28516812 1 30 Zn
0.18699612 0.16641303 0.29052393 2 31 O
0.68624079 0.82984142 0.28872715 2 32 O
0.18567038 0.82585280 0.29248342 2 33 O
0.68866762 0.49518568 0.28806230 2 34 O
0.17097883 0.49770291 0.27916026 2 35 O
0.68621030 0.16006202 0.28823200 2 36 O
0.23538237 0.99480218 0.25475287 1 37 Zn
0.43037902 0.99576256 0.25362593 2 38 O
0.73523449 0.66327551 0.25218431 1 39 Zn
0.92943707 0.66714912 0.25186852 2 40 O
0.24298292 0.67176359 0.25145057 1 41 Zn
0.43538142 0.66333586 0.25277202 2 42 O
0.73508872 0.32678343 0.25217101 1 43 Zn
0.92952824 0.32495806 0.25185934 2 44 O
0.24344233 0.32573175 0.25120300 1 45 Zn
0.43552618 0.32696442 0.25261426 2 46 O
0.74367053 0.99495711 0.25226774 1 47 Zn
0.93776971 0.99407140 0.25308098 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.27959050 0.47447620 0.42212352 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.6536 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5484 -92231.5518 -92231.5599 0.0164 -3.5192
Dipole moment in unit cell = 0.0000 0.0000 0.5873 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e
siesta: 2 -92231.5488 -92231.5482 -92231.5563 0.0050 -3.5206
Dipole moment in unit cell = 0.0000 0.0000 0.6131 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000295 Ry/Bohr/e
siesta: 3 -92231.5485 -92231.5495 -92231.5576 0.0053 -3.5202
Dipole moment in unit cell = 0.0000 0.0000 0.6506 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e
siesta: 4 -92231.5483 -92231.5486 -92231.5567 0.0019 -3.5209
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: 5 -92231.5483 -92231.5485 -92231.5566 0.0013 -3.5204
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 -92231.5483 -92231.5483 -92231.5564 0.0004 -3.5193
Dipole moment in unit cell = 0.0000 0.0000 0.6492 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5482
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.485773 -4.465490 0.102480
----------------------------------------
Max 1.386040
Res 0.352636 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.145584 constrained
Stress-tensor-Voigt (kbar): -20.87 -28.89 -13.45 -0.24 -0.56 1.13
(Free)E + p*V (eV/cell) -92191.5735
Target enthalpy (eV/cell) -92231.5563
mulliken: Mulliken Atomic and Orbital Populations:
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 0.503 0.201 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.211
2 11.248 0.460 0.223 1.977 1.978 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.192 0.236
3 11.199 0.479 0.203 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.236 0.156 0.215
4 11.318 0.529 0.194 1.977 1.976 1.977 1.976 1.967 0.008
0.006 0.004 0.007 0.008 0.220 0.222 0.246
5 11.217 0.471 0.210 1.979 1.980 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.175 0.222
6 11.223 0.470 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 0.228
13 11.213 0.408 0.204 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.234 0.224
15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.214
17 11.235 0.419 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.229
19 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
21 11.207 0.371 0.274 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.211 0.236
23 11.204 0.372 0.223 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.006 0.241 0.242 0.211
25 11.210 0.402 0.205 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.228
26 11.211 0.396 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 0.225
27 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 0.236 0.226 0.231
28 11.188 0.373 0.223 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.218
29 11.210 0.378 0.224 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.208 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.004 0.006 0.237 0.224 0.226
37 11.237 0.451 0.181 1.984 1.975 1.976 1.982 1.975 0.004
0.007 0.007 0.005 0.006 0.225 0.232 0.228
39 11.202 0.388 0.212 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.224
41 11.203 0.386 0.217 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.223 0.234 0.228
43 11.201 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 0.231 0.224
45 11.195 0.374 0.222 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.227
47 11.208 0.409 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 0.223
49 11.178 0.352 0.229 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
50 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
51 11.174 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
52 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
53 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 0.226
54 11.176 0.339 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 0.226
61 11.156 0.311 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
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 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.883 -0.046 1.705 1.856 1.647 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.712 1.833 -0.025 1.746 1.727 1.668 -0.100 -0.091 -0.072
0.007 0.006 0.004 0.005 0.005
9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.741 1.831 -0.029 1.761 1.739 1.689 -0.104 -0.093 -0.081
0.007 0.005 0.004 0.006 0.005
11 6.786 1.884 -0.047 1.701 1.864 1.653 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.775 1.886 -0.047 1.662 1.876 1.667 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.735 1.737 1.771 -0.097 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.794 1.875 -0.049 1.714 1.733 1.784 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.871 -0.049 1.732 1.755 1.776 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.803 1.874 -0.049 1.725 1.722 1.801 -0.092 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.769 1.879 -0.052 1.758 1.717 1.734 -0.103 -0.099 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.809 1.874 -0.050 1.713 1.738 1.802 -0.090 -0.100 -0.113
0.009 0.007 0.005 0.008 0.007
31 6.794 1.864 -0.043 1.763 1.722 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.798 1.864 -0.043 1.765 1.737 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.787 1.865 -0.043 1.767 1.704 1.766 -0.104 -0.099 -0.102
0.007 0.006 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.815 1.864 -0.046 1.780 1.716 1.776 -0.111 -0.091 -0.109
0.008 0.007 0.006 0.008 0.006
36 6.802 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.800 1.860 -0.041 1.754 1.745 1.756 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
40 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
42 6.815 1.860 -0.044 1.757 1.758 1.761 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.821 1.860 -0.044 1.751 1.752 1.782 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.760 1.760 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.814 1.862 -0.044 1.756 1.750 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 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
62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
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 1.766 1.778 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -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 2.670 1.319 0.013 0.226 0.371 0.308 0.050 0.018 0.048
0.062 0.060 0.067 0.052 0.076
mulliken: Qtot = 867.000
cgvc: Finished line minimization 19. Mean atomic displacement = 0.0082
* Maximum dynamic memory allocated = 901 MB
siesta: ==============================
Begin CG move = 47
==============================
outcoor: Atomic coordinates (fractional):
1.01410163 0.65970941 0.37978953 1 1 Zn
0.50458647 0.65984406 0.37710474 1 2 Zn
0.99629379 0.32917003 0.37690389 1 3 Zn
0.50340184 0.33899538 0.38717867 1 4 Zn
1.00524079 0.99459179 0.37711053 1 5 Zn
0.50592682 0.99631171 0.37698986 1 6 Zn
0.68420820 0.66111036 0.38780792 2 7 O
0.20012890 0.63117395 0.39268401 2 8 O
0.68763710 0.32933521 0.38804388 2 9 O
0.18567177 0.34705939 0.38764162 2 10 O
0.68669679 0.99446742 0.38777569 2 11 O
0.18573798 0.99735315 0.39012681 2 12 O
0.24432131 0.16144936 0.35629933 1 13 Zn
0.43582666 0.17080265 0.35422158 2 14 O
0.73710009 0.82761791 0.35580535 1 15 Zn
0.93640452 0.82213987 0.35343054 2 16 O
0.23733962 0.82843393 0.35905302 1 17 Zn
0.42872877 0.82832158 0.35231873 2 18 O
0.73601210 0.49539812 0.35550294 1 19 Zn
0.93493978 0.49963058 0.35110804 2 20 O
0.23558976 0.49516470 0.33835894 1 21 Zn
0.42591355 0.49402391 0.34863001 2 22 O
0.73475134 0.16195772 0.35557079 1 23 Zn
0.93243203 0.16124809 0.35136719 2 24 O
0.49394600 0.16150624 0.28691746 1 25 Zn
0.99268907 0.82714325 0.28654415 1 26 Zn
0.49386207 0.82983741 0.28636555 1 27 Zn
0.97509094 0.49574895 0.28311197 1 28 Zn
0.49591162 0.49442181 0.28364677 1 29 Zn
0.99368597 0.16239604 0.28581112 1 30 Zn
0.18696607 0.16637593 0.29049279 2 31 O
0.68630577 0.83002044 0.28878210 2 32 O
0.18572914 0.82597820 0.29232324 2 33 O
0.68852940 0.49518263 0.28808880 2 34 O
0.17121117 0.49788936 0.27906415 2 35 O
0.68633122 0.16005126 0.28828587 2 36 O
0.23542712 0.99504204 0.25478030 1 37 Zn
0.43061688 0.99560687 0.25348585 2 38 O
0.73525592 0.66339655 0.25221874 1 39 Zn
0.92929029 0.66712533 0.25186829 2 40 O
0.24338899 0.67192385 0.25139625 1 41 Zn
0.43571522 0.66349419 0.25266950 2 42 O
0.73518084 0.32675331 0.25219507 1 43 Zn
0.92958014 0.32464050 0.25197027 2 44 O
0.24346450 0.32566311 0.25118934 1 45 Zn
0.43541414 0.32699186 0.25250650 2 46 O
0.74377488 0.99492201 0.25228623 1 47 Zn
0.93837358 0.99434887 0.25318223 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28088629 0.47553845 0.42177257 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.6920 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 -92231.5549 -92231.5513 -92231.5594 0.0261 -3.5231
Dipole moment in unit cell = 0.0000 0.0000 0.1269 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000061 Ry/Bohr/e
siesta: 2 -92231.5711 -92231.5520 -92231.5601 0.0187 -3.5066
Dipole moment in unit cell = 0.0000 0.0000 0.5108 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e
siesta: 3 -92231.5551 -92231.5524 -92231.5607 0.0165 -3.5152
Dipole moment in unit cell = 0.0000 0.0000 0.5552 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e
siesta: 4 -92231.5550 -92231.5528 -92231.5609 0.0086 -3.5152
Dipole moment in unit cell = 0.0000 0.0000 0.7071 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e
siesta: 5 -92231.5546 -92231.5527 -92231.5609 0.0035 -3.5191
Dipole moment in unit cell = 0.0000 0.0000 0.6921 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e
siesta: 6 -92231.5540 -92231.5531 -92231.5612 0.0014 -3.5204
Dipole moment in unit cell = 0.0000 0.0000 0.6543 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e
siesta: 7 -92231.5541 -92231.5533 -92231.5614 0.0006 -3.5195
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: 8 -92231.5540 -92231.5535 -92231.5616 0.0004 -3.5197
Dipole moment in unit cell = 0.0000 0.0000 0.6573 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5535
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.371736 -4.663488 -0.001229
----------------------------------------
Max 1.386294
Res 0.352299 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.101680 constrained
Stress-tensor-Voigt (kbar): -21.00 -28.85 -13.46 -0.23 -0.49 1.22
(Free)E + p*V (eV/cell) -92191.5153
Target enthalpy (eV/cell) -92231.5616
mulliken: Mulliken Atomic and Orbital Populations:
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 0.505 0.201 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.211
2 11.249 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.192 0.236
3 11.200 0.481 0.202 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.236 0.156 0.215
4 11.317 0.527 0.195 1.977 1.976 1.977 1.976 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.222 0.246
5 11.217 0.472 0.210 1.979 1.981 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.175 0.222
6 11.223 0.470 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 0.228
13 11.213 0.408 0.205 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.234 0.224
15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.214
17 11.236 0.420 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.228
19 11.215 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 0.217
21 11.208 0.371 0.274 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.212 0.236
23 11.204 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.241 0.242 0.211
25 11.211 0.403 0.205 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.228
26 11.211 0.397 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 0.225
27 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 0.236 0.226 0.231
28 11.189 0.374 0.222 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.236 0.223 0.219
29 11.210 0.379 0.224 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.208 0.388 0.217 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.227
37 11.235 0.450 0.181 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
39 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 0.230 0.232 0.225
41 11.202 0.385 0.217 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.224 0.234 0.227
43 11.201 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 0.231 0.225
45 11.194 0.374 0.222 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.226
47 11.210 0.411 0.199 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
49 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 0.223
50 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
51 11.173 0.333 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
52 11.169 0.332 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
53 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 0.226
54 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 0.226
61 11.156 0.311 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
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 11.158 0.312 0.251 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
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.882 -0.046 1.705 1.856 1.648 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.713 1.834 -0.025 1.746 1.727 1.669 -0.101 -0.091 -0.072
0.007 0.006 0.004 0.005 0.005
9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.739 1.831 -0.028 1.760 1.738 1.687 -0.103 -0.092 -0.080
0.007 0.005 0.004 0.006 0.005
11 6.786 1.884 -0.047 1.702 1.864 1.652 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.775 1.886 -0.047 1.662 1.877 1.668 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.736 1.737 1.771 -0.097 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.794 1.876 -0.049 1.714 1.733 1.784 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.871 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.803 1.874 -0.049 1.724 1.722 1.801 -0.092 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.768 1.880 -0.052 1.757 1.718 1.734 -0.103 -0.099 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.810 1.874 -0.051 1.714 1.739 1.802 -0.090 -0.100 -0.113
0.009 0.007 0.005 0.008 0.007
31 6.794 1.864 -0.043 1.763 1.723 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.798 1.864 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.787 1.865 -0.043 1.767 1.705 1.766 -0.104 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.813 1.863 -0.045 1.779 1.716 1.776 -0.110 -0.091 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.802 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.800 1.860 -0.041 1.754 1.745 1.757 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
40 6.821 1.860 -0.044 1.754 1.751 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.816 1.860 -0.044 1.758 1.758 1.762 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.819 1.860 -0.044 1.751 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.760 1.760 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.813 1.862 -0.044 1.756 1.748 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.858 -0.044 1.762 1.743 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.109
0.008 0.007 0.006 0.008 0.006
59 6.835 1.858 -0.045 1.770 1.759 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
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 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -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 2.671 1.316 0.013 0.226 0.370 0.310 0.050 0.019 0.049
0.063 0.060 0.067 0.052 0.076
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 902 MB
siesta: ==============================
Begin CG move = 48
==============================
outcoor: Atomic coordinates (fractional):
1.01421852 0.66002903 0.37966651 1 1 Zn
0.50467999 0.65997199 0.37711542 1 2 Zn
0.99591334 0.32946858 0.37702790 1 3 Zn
0.50378606 0.33850257 0.38699736 1 4 Zn
1.00536033 0.99428244 0.37726395 1 5 Zn
0.50555169 0.99612921 0.37704328 1 6 Zn
0.68385082 0.66143819 0.38790313 2 7 O
0.20092969 0.63223969 0.39235690 2 8 O
0.68771024 0.32919329 0.38815949 2 9 O
0.18540027 0.34831019 0.38792865 2 10 O
0.68616806 0.99448684 0.38796854 2 11 O
0.18614304 0.99873293 0.38995969 2 12 O
0.24448578 0.16201295 0.35640620 1 13 Zn
0.43586064 0.17065258 0.35396832 2 14 O
0.73714012 0.82769126 0.35590581 1 15 Zn
0.93640895 0.82241550 0.35342433 2 16 O
0.23773893 0.82931155 0.35903648 1 17 Zn
0.42877195 0.82829048 0.35196472 2 18 O
0.73587148 0.49594103 0.35561513 1 19 Zn
0.93468965 0.50008032 0.35104979 2 20 O
0.23617524 0.49645607 0.33855699 1 21 Zn
0.42602521 0.49326946 0.34875548 2 22 O
0.73423322 0.16154173 0.35571463 1 23 Zn
0.93174895 0.16098883 0.35175271 2 24 O
0.49399015 0.16120954 0.28678166 1 25 Zn
0.99296370 0.82717748 0.28663129 1 26 Zn
0.49429487 0.83011608 0.28624686 1 27 Zn
0.97501842 0.49566287 0.28305864 1 28 Zn
0.49602254 0.49444581 0.28351090 1 29 Zn
0.99364258 0.16249923 0.28683990 1 30 Zn
0.18691800 0.16631657 0.29044296 2 31 O
0.68640974 0.83030688 0.28887001 2 32 O
0.18582317 0.82617885 0.29206695 2 33 O
0.68830823 0.49517776 0.28813121 2 34 O
0.17158292 0.49818766 0.27891038 2 35 O
0.68652470 0.16003405 0.28837205 2 36 O
0.23549873 0.99542582 0.25482418 1 37 Zn
0.43099747 0.99535778 0.25326173 2 38 O
0.73529019 0.66359022 0.25227383 1 39 Zn
0.92905544 0.66708726 0.25186793 2 40 O
0.24403869 0.67218026 0.25130933 1 41 Zn
0.43624930 0.66374753 0.25250548 2 42 O
0.73532823 0.32670512 0.25223356 1 43 Zn
0.92966319 0.32413241 0.25214776 2 44 O
0.24349997 0.32555329 0.25116749 1 45 Zn
0.43523488 0.32703576 0.25233410 2 46 O
0.74394183 0.99486586 0.25231583 1 47 Zn
0.93933977 0.99479281 0.25334422 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28295956 0.47723806 0.42121106 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.7500 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5388 -92231.5345 -92231.5426 0.0289 -3.5272
Dipole moment in unit cell = -0.0000 -0.0000 -0.4184 D
Electric field for dipole correction = 0.000000 0.000000 0.000202 Ry/Bohr/e
siesta: 2 -92231.6021 -92231.5275 -92231.5356 0.0359 -3.5116
Dipole moment in unit cell = 0.0000 0.0000 0.4895 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e
siesta: 3 -92231.5381 -92231.5352 -92231.5437 0.0219 -3.5154
Dipole moment in unit cell = 0.0000 0.0000 0.4745 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e
siesta: 4 -92231.5383 -92231.5352 -92231.5433 0.0184 -3.5141
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: 5 -92231.5375 -92231.5333 -92231.5415 0.0049 -3.5199
Dipole moment in unit cell = 0.0000 0.0000 0.6780 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e
siesta: 6 -92231.5368 -92231.5339 -92231.5420 0.0026 -3.5182
Dipole moment in unit cell = 0.0000 0.0000 0.6632 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: 7 -92231.5362 -92231.5343 -92231.5424 0.0009 -3.5196
Dipole moment in unit cell = 0.0000 0.0000 0.7057 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000340 Ry/Bohr/e
siesta: 8 -92231.5360 -92231.5345 -92231.5426 0.0012 -3.5219
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: 9 -92231.5360 -92231.5348 -92231.5429 0.0006 -3.5208
Dipole moment in unit cell = 0.0000 0.0000 0.6737 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e
siesta: 10 -92231.5360 -92231.5353 -92231.5434 0.0003 -3.5203
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: E_KS(eV) = -92231.5354
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.273899 -4.946994 -0.472461
----------------------------------------
Max 1.387062
Res 0.356412 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.441577 constrained
Stress-tensor-Voigt (kbar): -21.09 -28.74 -13.51 -0.20 -0.35 1.36
(Free)E + p*V (eV/cell) -92191.4816
Target enthalpy (eV/cell) -92231.5434
mulliken: Mulliken Atomic and Orbital Populations:
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 0.507 0.200 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.159 0.211
2 11.251 0.461 0.224 1.977 1.978 1.973 1.973 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.193 0.236
3 11.202 0.485 0.201 1.977 1.978 1.975 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.235 0.156 0.215
4 11.316 0.525 0.197 1.977 1.976 1.976 1.975 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.223 0.246
5 11.218 0.473 0.210 1.979 1.981 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.232 0.174 0.222
6 11.224 0.471 0.209 1.979 1.981 1.972 1.982 1.970 0.007
0.004 0.002 0.002 0.008 0.234 0.177 0.228
13 11.214 0.408 0.205 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.235 0.224
15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.214
17 11.236 0.421 0.207 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.228
19 11.215 0.377 0.224 1.983 1.974 1.978 1.982 1.972 0.003
0.006 0.007 0.003 0.005 0.243 0.242 0.217
21 11.210 0.372 0.274 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.212 0.236
23 11.203 0.370 0.225 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.211
25 11.211 0.404 0.205 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.228
26 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.225 0.226
27 11.210 0.389 0.214 1.981 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.005 0.006 0.236 0.226 0.231
28 11.192 0.377 0.221 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.223 0.219
29 11.211 0.380 0.224 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.225 0.233
30 11.208 0.387 0.217 1.981 1.974 1.977 1.980 1.975 0.004
0.005 0.006 0.005 0.006 0.237 0.225 0.227
37 11.233 0.448 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.226
39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.225
41 11.202 0.384 0.218 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.224 0.234 0.227
43 11.202 0.388 0.212 1.984 1.975 1.975 1.981 1.975 0.003
0.006 0.007 0.005 0.005 0.230 0.231 0.225
45 11.192 0.373 0.222 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.226
47 11.212 0.415 0.197 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.224
49 11.175 0.348 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 0.223
50 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
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 0.226
52 11.169 0.334 0.239 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
53 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 0.235 0.228 0.226
54 11.176 0.341 0.236 1.981 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.228 0.226
61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 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 11.158 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
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.150 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 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 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.782 1.882 -0.046 1.706 1.856 1.648 -0.084 -0.136 -0.075
0.007 0.006 0.006 0.006 0.006
8 6.715 1.835 -0.026 1.747 1.728 1.671 -0.101 -0.091 -0.073
0.007 0.006 0.004 0.005 0.005
9 6.785 1.877 -0.044 1.698 1.858 1.669 -0.082 -0.134 -0.085
0.007 0.005 0.006 0.006 0.005
10 6.735 1.830 -0.027 1.757 1.737 1.685 -0.102 -0.092 -0.079
0.007 0.005 0.004 0.005 0.005
11 6.785 1.884 -0.047 1.702 1.864 1.652 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.776 1.885 -0.047 1.661 1.878 1.669 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.737 1.736 1.771 -0.098 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.795 1.876 -0.049 1.714 1.733 1.784 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.811 1.871 -0.049 1.734 1.753 1.776 -0.098 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.802 1.874 -0.049 1.724 1.723 1.800 -0.092 -0.098 -0.112
0.008 0.006 0.005 0.008 0.006
22 6.767 1.880 -0.053 1.756 1.719 1.732 -0.103 -0.100 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.811 1.874 -0.051 1.715 1.739 1.802 -0.091 -0.100 -0.114
0.009 0.007 0.005 0.008 0.007
31 6.795 1.864 -0.043 1.763 1.723 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.799 1.865 -0.044 1.766 1.737 1.750 -0.103 -0.104 -0.100
0.007 0.006 0.006 0.008 0.005
33 6.787 1.865 -0.043 1.767 1.706 1.765 -0.104 -0.100 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.761 1.741 1.755 -0.102 -0.105 -0.103
0.008 0.006 0.006 0.008 0.006
35 6.810 1.863 -0.045 1.778 1.715 1.774 -0.110 -0.091 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.801 1.865 -0.044 1.762 1.739 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.802 1.860 -0.041 1.755 1.745 1.758 -0.100 -0.103 -0.104
0.007 0.006 0.006 0.008 0.006
40 6.821 1.860 -0.044 1.754 1.751 1.779 -0.101 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
42 6.817 1.860 -0.044 1.758 1.758 1.763 -0.102 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
44 6.817 1.860 -0.044 1.751 1.749 1.780 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.760 1.761 1.763 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.810 1.862 -0.044 1.756 1.745 1.768 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.858 -0.044 1.762 1.744 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
56 6.834 1.858 -0.045 1.770 1.753 1.783 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
57 6.833 1.858 -0.045 1.770 1.757 1.778 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 6.834 1.858 -0.045 1.770 1.753 1.783 -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 1.759 1.779 -0.106 -0.107 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.828 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.780 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
68 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
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 1.642 -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 2.674 1.311 0.013 0.227 0.368 0.312 0.051 0.021 0.052
0.064 0.061 0.067 0.053 0.076
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 903 MB
siesta: ==============================
Begin CG move = 49
==============================
outcoor: Atomic coordinates (fractional):
1.01410362 0.65971484 0.37978744 1 1 Zn
0.50458806 0.65984623 0.37710492 1 2 Zn
0.99628733 0.32917509 0.37690599 1 3 Zn
0.50340836 0.33898701 0.38717559 1 4 Zn
1.00524282 0.99458654 0.37711313 1 5 Zn
0.50592045 0.99630861 0.37699077 1 6 Zn
0.68420214 0.66111592 0.38780954 2 7 O
0.20014250 0.63119204 0.39267845 2 8 O
0.68763834 0.32933280 0.38804585 2 9 O
0.18566716 0.34708062 0.38764649 2 10 O
0.68668782 0.99446775 0.38777897 2 11 O
0.18574486 0.99737657 0.39012397 2 12 O
0.24432410 0.16145893 0.35630115 1 13 Zn
0.43582724 0.17080010 0.35421728 2 14 O
0.73710077 0.82761915 0.35580706 1 15 Zn
0.93640459 0.82214455 0.35343044 2 16 O
0.23734639 0.82844882 0.35905274 1 17 Zn
0.42872950 0.82832105 0.35231272 2 18 O
0.73600971 0.49540734 0.35550484 1 19 Zn
0.93493553 0.49963821 0.35110705 2 20 O
0.23559969 0.49518662 0.33836230 1 21 Zn
0.42591545 0.49401111 0.34863214 2 22 O
0.73474255 0.16195066 0.35557323 1 23 Zn
0.93242043 0.16124369 0.35137374 2 24 O
0.49394675 0.16150120 0.28691515 1 25 Zn
0.99269373 0.82714384 0.28654563 1 26 Zn
0.49386942 0.82984214 0.28636354 1 27 Zn
0.97508971 0.49574748 0.28311107 1 28 Zn
0.49591350 0.49442221 0.28364446 1 29 Zn
0.99368524 0.16239779 0.28582858 1 30 Zn
0.18696526 0.16637492 0.29049194 2 31 O
0.68630754 0.83002531 0.28878359 2 32 O
0.18573074 0.82598161 0.29231889 2 33 O
0.68852564 0.49518255 0.28808952 2 34 O
0.17121748 0.49789442 0.27906154 2 35 O
0.68633450 0.16005097 0.28828733 2 36 O
0.23542834 0.99504856 0.25478104 1 37 Zn
0.43062334 0.99560264 0.25348205 2 38 O
0.73525650 0.66339984 0.25221967 1 39 Zn
0.92928630 0.66712468 0.25186829 2 40 O
0.24340001 0.67192820 0.25139477 1 41 Zn
0.43572429 0.66349849 0.25266672 2 42 O
0.73518334 0.32675249 0.25219572 1 43 Zn
0.92958155 0.32463188 0.25197328 2 44 O
0.24346510 0.32566125 0.25118897 1 45 Zn
0.43541110 0.32699261 0.25250358 2 46 O
0.74377771 0.99492106 0.25228673 1 47 Zn
0.93838998 0.99435640 0.25318498 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28092148 0.47556730 0.42176304 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.6297 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5566 -92231.5507 -92231.5588 0.0290 -3.5155
Dipole moment in unit cell = 0.0000 0.0000 1.2519 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000603 Ry/Bohr/e
siesta: 2 -92231.5764 -92231.5476 -92231.5557 0.0244 -3.5583
Dipole moment in unit cell = 0.0000 0.0000 0.8980 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000433 Ry/Bohr/e
siesta: 3 -92231.5566 -92231.5512 -92231.5592 0.0146 -3.5313
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: 4 -92231.5545 -92231.5519 -92231.5600 0.0117 -3.5232
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: 5 -92231.5559 -92231.5518 -92231.5599 0.0059 -3.5210
Dipole moment in unit cell = 0.0000 0.0000 0.6432 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e
siesta: 6 -92231.5542 -92231.5523 -92231.5604 0.0013 -3.5199
Dipole moment in unit cell = 0.0000 0.0000 0.6679 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e
siesta: 7 -92231.5542 -92231.5523 -92231.5604 0.0011 -3.5200
Dipole moment in unit cell = 0.0000 0.0000 0.6656 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e
siesta: 8 -92231.5540 -92231.5529 -92231.5610 0.0006 -3.5197
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: 9 -92231.5540 -92231.5529 -92231.5610 0.0006 -3.5196
Dipole moment in unit cell = 0.0000 0.0000 0.6587 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: 10 -92231.5541 -92231.5535 -92231.5616 0.0002 -3.5199
Dipole moment in unit cell = 0.0000 0.0000 0.6586 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5535
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.377903 -4.665351 -0.010318
----------------------------------------
Max 1.386475
Res 0.352354 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.107459 constrained
Stress-tensor-Voigt (kbar): -21.00 -28.86 -13.46 -0.23 -0.48 1.22
(Free)E + p*V (eV/cell) -92191.5137
Target enthalpy (eV/cell) -92231.5616
mulliken: Mulliken Atomic and Orbital Populations:
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 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.211
2 11.249 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.192 0.236
3 11.200 0.481 0.202 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.236 0.156 0.215
4 11.317 0.527 0.196 1.977 1.976 1.977 1.976 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.222 0.246
5 11.217 0.472 0.210 1.979 1.981 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.233 0.175 0.222
6 11.223 0.470 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 0.228
13 11.214 0.408 0.205 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.234 0.224
15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.214
17 11.236 0.420 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.224 0.238 0.228
19 11.215 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 0.217
21 11.208 0.372 0.274 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.212 0.236
23 11.204 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.211
25 11.211 0.403 0.205 1.982 1.975 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.232 0.226 0.228
26 11.211 0.397 0.213 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
27 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 0.236 0.226 0.231
28 11.190 0.374 0.222 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.004 0.006 0.236 0.223 0.219
29 11.210 0.379 0.224 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.208 0.388 0.217 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.227
37 11.235 0.449 0.181 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
39 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 0.230 0.232 0.225
41 11.202 0.385 0.217 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.224 0.234 0.227
43 11.202 0.386 0.212 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.231 0.231 0.225
45 11.194 0.374 0.222 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.226
47 11.210 0.411 0.199 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
49 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 0.223
50 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
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 0.226
52 11.168 0.332 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
53 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 0.226
54 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 0.226
61 11.156 0.311 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
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 11.158 0.312 0.251 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
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.882 -0.046 1.705 1.856 1.648 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.713 1.834 -0.025 1.746 1.728 1.669 -0.101 -0.091 -0.072
0.007 0.006 0.004 0.005 0.005
9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.738 1.831 -0.028 1.759 1.738 1.687 -0.103 -0.092 -0.080
0.007 0.005 0.004 0.006 0.005
11 6.786 1.884 -0.047 1.702 1.864 1.652 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.775 1.886 -0.047 1.662 1.877 1.668 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.736 1.737 1.771 -0.098 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.794 1.876 -0.049 1.714 1.733 1.784 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.871 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.803 1.874 -0.049 1.724 1.722 1.801 -0.092 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.768 1.880 -0.053 1.757 1.718 1.734 -0.103 -0.099 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.810 1.874 -0.051 1.714 1.739 1.802 -0.090 -0.100 -0.113
0.009 0.007 0.005 0.008 0.007
31 6.794 1.864 -0.043 1.763 1.723 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.798 1.864 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.787 1.865 -0.043 1.767 1.705 1.766 -0.104 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.813 1.863 -0.045 1.779 1.716 1.776 -0.110 -0.091 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.802 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.801 1.860 -0.041 1.754 1.745 1.757 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.007 0.006
40 6.821 1.860 -0.044 1.754 1.751 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.816 1.860 -0.044 1.758 1.758 1.762 -0.102 -0.105 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.819 1.860 -0.044 1.751 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.760 1.760 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.813 1.862 -0.044 1.756 1.748 1.769 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.858 -0.044 1.762 1.743 1.780 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.835 1.858 -0.045 1.770 1.759 1.779 -0.106 -0.106 -0.108
0.008 0.007 0.006 0.008 0.006
60 6.829 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107
0.008 0.006 0.006 0.008 0.006
62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
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 1.766 1.779 1.774 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -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 2.671 1.315 0.013 0.226 0.370 0.310 0.050 0.019 0.049
0.063 0.060 0.067 0.052 0.076
mulliken: Qtot = 867.000
cgvc: Finished line minimization 20. Mean atomic displacement = 0.0084
* Maximum dynamic memory allocated = 904 MB
siesta: ==============================
Begin CG move = 50
==============================
outcoor: Atomic coordinates (fractional):
1.01418537 0.65983626 0.37984901 1 1 Zn
0.50458782 0.65973123 0.37710468 1 2 Zn
0.99664831 0.32945570 0.37698542 1 3 Zn
0.50358121 0.33843596 0.38706654 1 4 Zn
1.00518667 0.99469905 0.37715446 1 5 Zn
0.50590328 0.99620912 0.37692312 1 6 Zn
0.68426888 0.66135548 0.38790517 2 7 O
0.20068505 0.63196861 0.39251305 2 8 O
0.68785802 0.32932488 0.38812748 2 9 O
0.18562265 0.34813478 0.38778876 2 10 O
0.68639633 0.99433595 0.38793525 2 11 O
0.18605028 0.99769977 0.39005968 2 12 O
0.24476014 0.16090486 0.35618254 1 13 Zn
0.43613897 0.17102771 0.35413149 2 14 O
0.73700446 0.82757932 0.35574873 1 15 Zn
0.93650514 0.82239702 0.35351532 2 16 O
0.23749580 0.82852655 0.35904243 1 17 Zn
0.42854308 0.82819923 0.35227602 2 18 O
0.73604919 0.49530172 0.35552034 1 19 Zn
0.93488454 0.49984748 0.35112129 2 20 O
0.23479789 0.49562169 0.33813573 1 21 Zn
0.42620624 0.49394779 0.34866700 2 22 O
0.73443046 0.16185612 0.35555243 1 23 Zn
0.93219633 0.16137042 0.35188298 2 24 O
0.49388255 0.16141885 0.28674337 1 25 Zn
0.99279361 0.82719421 0.28650470 1 26 Zn
0.49408236 0.82987562 0.28634945 1 27 Zn
0.97511162 0.49573910 0.28315437 1 28 Zn
0.49581399 0.49448272 0.28355798 1 29 Zn
0.99364503 0.16241989 0.28649825 1 30 Zn
0.18709979 0.16638753 0.29053662 2 31 O
0.68654375 0.83003551 0.28885944 2 32 O
0.18598691 0.82625453 0.29218277 2 33 O
0.68828619 0.49525296 0.28816686 2 34 O
0.17155355 0.49816440 0.27921987 2 35 O
0.68640372 0.16011708 0.28837793 2 36 O
0.23600958 0.99526731 0.25478106 1 37 Zn
0.43071186 0.99560785 0.25335132 2 38 O
0.73507740 0.66354211 0.25224376 1 39 Zn
0.92935539 0.66712208 0.25187412 2 40 O
0.24372595 0.67161875 0.25138800 1 41 Zn
0.43570275 0.66352505 0.25276093 2 42 O
0.73525656 0.32675785 0.25221231 1 43 Zn
0.92990347 0.32410103 0.25207521 2 44 O
0.24346911 0.32569906 0.25131528 1 45 Zn
0.43550069 0.32687335 0.25256785 2 46 O
0.74384426 0.99484242 0.25227674 1 47 Zn
0.93869988 0.99491220 0.25334687 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28221592 0.47595557 0.42161535 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 3040.1280
New_DM. Step: 51
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.4176 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000201 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5572 -92231.5221 -92231.5302 0.0202 -3.5274
Dipole moment in unit cell = 0.0000 0.0000 2.4654 D
Electric field for dipole correction = -0.000000 -0.000000 -0.001188 Ry/Bohr/e
siesta: 2 -92231.6729 -92231.5300 -92231.5382 0.0530 -3.6117
Dipole moment in unit cell = 0.0000 0.0000 0.6964 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e
siesta: 3 -92231.5547 -92231.5263 -92231.5346 0.0172 -3.5301
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: 4 -92231.5546 -92231.5262 -92231.5343 0.0173 -3.5298
Dipole moment in unit cell = 0.0000 0.0000 0.6453 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e
siesta: 5 -92231.5544 -92231.5416 -92231.5497 0.0073 -3.5153
Dipole moment in unit cell = 0.0000 0.0000 0.5787 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e
siesta: 6 -92231.5545 -92231.5429 -92231.5510 0.0066 -3.5138
Dipole moment in unit cell = 0.0000 0.0000 0.6518 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e
siesta: 7 -92231.5538 -92231.5506 -92231.5588 0.0015 -3.5237
Dipole moment in unit cell = 0.0000 0.0000 0.6377 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e
siesta: 8 -92231.5538 -92231.5509 -92231.5590 0.0015 -3.5233
Dipole moment in unit cell = 0.0000 0.0000 0.6201 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e
siesta: 9 -92231.5537 -92231.5529 -92231.5610 0.0006 -3.5229
Dipole moment in unit cell = 0.0000 0.0000 0.6211 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e
siesta: 10 -92231.5538 -92231.5530 -92231.5611 0.0006 -3.5230
Dipole moment in unit cell = 0.0000 0.0000 0.6209 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e
siesta: 11 -92231.5537 -92231.5533 -92231.5614 0.0003 -3.5229
Dipole moment in unit cell = 0.0000 0.0000 0.6216 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5534
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.302502 -4.708734 -0.061928
----------------------------------------
Max 1.386642
Res 0.353625 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.272246 constrained
Stress-tensor-Voigt (kbar): -20.91 -28.83 -13.56 -0.30 -0.42 1.15
(Free)E + p*V (eV/cell) -92191.5233
Target enthalpy (eV/cell) -92231.5615
mulliken: Mulliken Atomic and Orbital Populations:
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 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.212
2 11.250 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.193 0.236
3 11.199 0.480 0.203 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.235 0.156 0.215
4 11.316 0.524 0.197 1.977 1.976 1.977 1.976 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.222 0.247
5 11.215 0.470 0.210 1.979 1.981 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.232 0.174 0.222
6 11.224 0.470 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 0.228
13 11.215 0.410 0.205 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.234 0.224
15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.214
17 11.235 0.418 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.225 0.238 0.228
19 11.215 0.376 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 0.217
21 11.207 0.372 0.274 1.985 1.977 1.961 1.973 1.977 0.003
0.008 0.006 0.006 0.005 0.214 0.210 0.236
23 11.204 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.211
25 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 0.226 0.228
26 11.213 0.399 0.212 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
27 11.213 0.393 0.212 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
28 11.191 0.377 0.221 1.982 1.973 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.223 0.218
29 11.210 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.208 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.227
37 11.233 0.448 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.225
41 11.201 0.383 0.218 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.223 0.234 0.227
43 11.203 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 0.231 0.225
45 11.194 0.375 0.221 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.226
47 11.211 0.413 0.198 1.983 1.975 1.976 1.980 1.976 0.004
0.006 0.007 0.005 0.006 0.227 0.231 0.224
49 11.176 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 0.223
50 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
51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
52 11.169 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
53 11.173 0.331 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 0.226
54 11.176 0.341 0.236 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.233 0.227 0.226
61 11.156 0.311 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
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 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
67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.883 -0.046 1.705 1.855 1.648 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.712 1.834 -0.025 1.745 1.728 1.668 -0.100 -0.091 -0.072
0.007 0.005 0.004 0.005 0.005
9 6.785 1.877 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.737 1.831 -0.028 1.760 1.737 1.685 -0.103 -0.092 -0.079
0.007 0.005 0.004 0.006 0.005
11 6.784 1.884 -0.047 1.702 1.862 1.652 -0.083 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.775 1.885 -0.047 1.662 1.877 1.669 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.799 1.872 -0.048 1.736 1.737 1.771 -0.098 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.794 1.876 -0.049 1.713 1.733 1.784 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.811 1.870 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.803 1.874 -0.049 1.725 1.722 1.801 -0.092 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.766 1.880 -0.052 1.755 1.716 1.734 -0.102 -0.099 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.812 1.874 -0.051 1.714 1.741 1.803 -0.090 -0.100 -0.114
0.009 0.007 0.005 0.008 0.007
31 6.795 1.864 -0.043 1.764 1.723 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.799 1.865 -0.044 1.766 1.736 1.750 -0.103 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.787 1.865 -0.042 1.766 1.706 1.765 -0.104 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.102 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.816 1.864 -0.046 1.781 1.715 1.778 -0.111 -0.090 -0.110
0.008 0.007 0.006 0.008 0.006
36 6.801 1.864 -0.044 1.763 1.739 1.755 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.802 1.860 -0.041 1.755 1.745 1.757 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
40 6.820 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.817 1.860 -0.044 1.758 1.760 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.817 1.860 -0.044 1.751 1.749 1.780 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.759 1.762 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.811 1.862 -0.044 1.756 1.746 1.768 -0.100 -0.103 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.858 -0.044 1.762 1.743 1.779 -0.103 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 1.858 -0.045 1.770 1.756 1.778 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.834 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.828 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
62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 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
79 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
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 -0.051 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 -0.083 -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 2.672 1.315 0.013 0.226 0.370 0.310 0.050 0.018 0.050
0.063 0.060 0.067 0.053 0.076
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 904 MB
siesta: ==============================
Begin CG move = 51
==============================
outcoor: Atomic coordinates (fractional):
1.01414149 0.65977109 0.37981596 1 1 Zn
0.50458795 0.65979296 0.37710481 1 2 Zn
0.99645455 0.32930508 0.37694278 1 3 Zn
0.50348843 0.33873175 0.38712507 1 4 Zn
1.00521681 0.99463866 0.37713228 1 5 Zn
0.50591250 0.99626252 0.37695943 1 6 Zn
0.68423305 0.66122689 0.38785384 2 7 O
0.20039382 0.63155177 0.39260183 2 8 O
0.68774010 0.32932913 0.38808366 2 9 O
0.18564655 0.34756894 0.38771239 2 10 O
0.68655279 0.99440669 0.38785136 2 11 O
0.18588634 0.99752629 0.39009419 2 12 O
0.24452609 0.16120227 0.35624620 1 13 Zn
0.43597164 0.17090554 0.35417754 2 14 O
0.73705615 0.82760070 0.35578004 1 15 Zn
0.93645117 0.82226150 0.35346976 2 16 O
0.23741560 0.82848483 0.35904796 1 17 Zn
0.42864315 0.82826462 0.35229572 2 18 O
0.73602800 0.49535841 0.35551202 1 19 Zn
0.93491191 0.49973515 0.35111365 2 20 O
0.23522827 0.49538816 0.33825734 1 21 Zn
0.42605015 0.49398178 0.34864829 2 22 O
0.73459798 0.16190687 0.35556359 1 23 Zn
0.93231662 0.16130240 0.35160963 2 24 O
0.49391701 0.16146305 0.28683558 1 25 Zn
0.99273999 0.82716717 0.28652667 1 26 Zn
0.49396806 0.82985765 0.28635701 1 27 Zn
0.97509986 0.49574360 0.28313113 1 28 Zn
0.49586741 0.49445024 0.28360440 1 29 Zn
0.99366661 0.16240803 0.28613879 1 30 Zn
0.18702758 0.16638076 0.29051264 2 31 O
0.68641696 0.83003003 0.28881872 2 32 O
0.18584941 0.82610804 0.29225583 2 33 O
0.68841472 0.49521516 0.28812535 2 34 O
0.17137316 0.49801948 0.27913488 2 35 O
0.68636657 0.16008160 0.28832930 2 36 O
0.23569759 0.99514989 0.25478105 1 37 Zn
0.43066435 0.99560505 0.25342149 2 38 O
0.73517354 0.66346575 0.25223083 1 39 Zn
0.92931831 0.66712348 0.25187099 2 40 O
0.24355100 0.67178485 0.25139163 1 41 Zn
0.43571431 0.66351080 0.25271036 2 42 O
0.73521726 0.32675498 0.25220340 1 43 Zn
0.92973067 0.32438597 0.25202050 2 44 O
0.24346696 0.32567876 0.25124748 1 45 Zn
0.43545260 0.32693736 0.25253335 2 46 O
0.74380854 0.99488463 0.25228211 1 47 Zn
0.93853353 0.99461386 0.25325997 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28152110 0.47574716 0.42169463 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.7585 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5573 -92231.5714 -92231.5795 0.0203 -3.5195
Dipole moment in unit cell = -0.0000 -0.0000 -0.4295 D
Electric field for dipole correction = 0.000000 0.000000 0.000207 Ry/Bohr/e
siesta: 2 -92231.6054 -92231.5514 -92231.5594 0.0281 -3.5306
Dipole moment in unit cell = 0.0000 0.0000 0.6034 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e
siesta: 3 -92231.5567 -92231.5694 -92231.5778 0.0172 -3.5175
Dipole moment in unit cell = 0.0000 0.0000 0.5794 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e
siesta: 4 -92231.5568 -92231.5684 -92231.5765 0.0159 -3.5180
Dipole moment in unit cell = 0.0000 0.0000 0.6372 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e
siesta: 5 -92231.5570 -92231.5582 -92231.5663 0.0030 -3.5287
Dipole moment in unit cell = 0.0000 0.0000 0.5832 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e
siesta: 6 -92231.5567 -92231.5569 -92231.5650 0.0015 -3.5215
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: 7 -92231.5565 -92231.5562 -92231.5643 0.0008 -3.5210
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: 8 -92231.5564 -92231.5561 -92231.5641 0.0004 -3.5215
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: E_KS(eV) = -92231.5560
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.368519 -4.691181 0.004788
----------------------------------------
Max 1.386632
Res 0.352303 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.080288 constrained
Stress-tensor-Voigt (kbar): -20.95 -28.88 -13.52 -0.26 -0.45 1.19
(Free)E + p*V (eV/cell) -92191.4966
Target enthalpy (eV/cell) -92231.5641
mulliken: Mulliken Atomic and Orbital Populations:
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 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.211
2 11.249 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.192 0.236
3 11.200 0.481 0.202 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.235 0.156 0.215
4 11.316 0.526 0.196 1.977 1.976 1.977 1.976 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.222 0.246
5 11.217 0.471 0.210 1.979 1.981 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.232 0.174 0.222
6 11.224 0.470 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 0.228
13 11.214 0.409 0.205 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.234 0.224
15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.214
17 11.235 0.419 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.225 0.238 0.228
19 11.215 0.376 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 0.217
21 11.208 0.372 0.274 1.985 1.977 1.961 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.211 0.236
23 11.204 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.211
25 11.210 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 0.226 0.228
26 11.212 0.398 0.213 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
27 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 0.236 0.226 0.231
28 11.190 0.375 0.222 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.223 0.218
29 11.210 0.378 0.224 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.208 0.388 0.217 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.227
37 11.234 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
39 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 0.230 0.232 0.225
41 11.202 0.384 0.218 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.224 0.234 0.227
43 11.202 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 0.231 0.225
45 11.194 0.374 0.221 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.226
47 11.211 0.412 0.199 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
49 11.177 0.350 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 0.223
50 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
51 11.174 0.333 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
52 11.169 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005
0.005 0.006 0.004 0.006 0.233 0.227 0.224
53 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 0.226
54 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 0.226
61 11.156 0.311 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
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 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
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 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.781 1.883 -0.046 1.705 1.856 1.648 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.713 1.834 -0.025 1.746 1.727 1.669 -0.101 -0.091 -0.072
0.007 0.005 0.004 0.005 0.005
9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.738 1.831 -0.028 1.760 1.738 1.686 -0.103 -0.092 -0.080
0.007 0.005 0.004 0.006 0.005
11 6.785 1.884 -0.047 1.702 1.863 1.652 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.775 1.886 -0.047 1.662 1.877 1.668 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.736 1.737 1.771 -0.098 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.794 1.876 -0.049 1.714 1.733 1.784 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.811 1.871 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.803 1.874 -0.049 1.724 1.722 1.801 -0.092 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.767 1.880 -0.052 1.756 1.717 1.734 -0.103 -0.099 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.811 1.874 -0.051 1.714 1.740 1.802 -0.090 -0.100 -0.114
0.009 0.007 0.005 0.008 0.007
31 6.795 1.864 -0.043 1.763 1.723 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.798 1.865 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.787 1.865 -0.042 1.766 1.705 1.766 -0.104 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.102 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.815 1.864 -0.046 1.780 1.716 1.777 -0.111 -0.091 -0.109
0.008 0.007 0.006 0.008 0.006
36 6.801 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.801 1.860 -0.041 1.755 1.745 1.757 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
40 6.821 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.816 1.860 -0.044 1.758 1.759 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.818 1.860 -0.044 1.751 1.750 1.780 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.759 1.761 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.812 1.862 -0.044 1.756 1.747 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.858 -0.044 1.762 1.743 1.779 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.835 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.828 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
62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
66 6.842 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
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 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
79 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
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 -0.051 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 -0.083 -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 2.672 1.315 0.013 0.226 0.370 0.310 0.050 0.018 0.050
0.063 0.060 0.067 0.053 0.076
mulliken: Qtot = 867.000
cgvc: Finished line minimization 21. Mean atomic displacement = 0.0039
* Maximum dynamic memory allocated = 905 MB
siesta: ==============================
Begin CG move = 52
==============================
outcoor: Atomic coordinates (fractional):
1.01421140 0.65980543 0.37990791 1 1 Zn
0.50464332 0.65968189 0.37711402 1 2 Zn
0.99686356 0.32950397 0.37698283 1 3 Zn
0.50359433 0.33867940 0.38714442 1 4 Zn
1.00536859 0.99466515 0.37716945 1 5 Zn
0.50595205 0.99623308 0.37689915 1 6 Zn
0.68441745 0.66120170 0.38787966 2 7 O
0.20063832 0.63173709 0.39253971 2 8 O
0.68793204 0.32933097 0.38811432 2 9 O
0.18585056 0.34788057 0.38769499 2 10 O
0.68655914 0.99429845 0.38789444 2 11 O
0.18587800 0.99724433 0.39010177 2 12 O
0.24474934 0.16096096 0.35616502 1 13 Zn
0.43620600 0.17096286 0.35414885 2 14 O
0.73698110 0.82762052 0.35576351 1 15 Zn
0.93651889 0.82235807 0.35353345 2 16 O
0.23732359 0.82821265 0.35903330 1 17 Zn
0.42860775 0.82822343 0.35236851 2 18 O
0.73602696 0.49521995 0.35552547 1 19 Zn
0.93502997 0.49975796 0.35115019 2 20 O
0.23525976 0.49521719 0.33842086 1 21 Zn
0.42591468 0.49413754 0.34861618 2 22 O
0.73465217 0.16194455 0.35557517 1 23 Zn
0.93228026 0.16161120 0.35194992 2 24 O
0.49400057 0.16148998 0.28681276 1 25 Zn
0.99280456 0.82723915 0.28650861 1 26 Zn
0.49393184 0.82982543 0.28640985 1 27 Zn
0.97503620 0.49572354 0.28313454 1 28 Zn
0.49575212 0.49443847 0.28363893 1 29 Zn
0.99359840 0.16232773 0.28618696 1 30 Zn
0.18716305 0.16644616 0.29058195 2 31 O
0.68654248 0.82998537 0.28883055 2 32 O
0.18603106 0.82625087 0.29222021 2 33 O
0.68833696 0.49527277 0.28815350 2 34 O
0.17122497 0.49809361 0.27907037 2 35 O
0.68633753 0.16008480 0.28835592 2 36 O
0.23567116 0.99506444 0.25474108 1 37 Zn
0.43075134 0.99563616 0.25339119 2 38 O
0.73513589 0.66341308 0.25222780 1 39 Zn
0.92941171 0.66709892 0.25187978 2 40 O
0.24349379 0.67166199 0.25140282 1 41 Zn
0.43560455 0.66349161 0.25281126 2 42 O
0.73528002 0.32680722 0.25220526 1 43 Zn
0.93003328 0.32415107 0.25207638 2 44 O
0.24343360 0.32578491 0.25130735 1 45 Zn
0.43551154 0.32686825 0.25260798 2 46 O
0.74393937 0.99494434 0.25228349 1 47 Zn
0.93842380 0.99491542 0.25336301 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28198230 0.47564070 0.42169352 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.5397 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 -92231.5587 -92231.5329 -92231.5410 0.0193 -3.5221
Dipole moment in unit cell = 0.0000 0.0000 1.5813 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000762 Ry/Bohr/e
siesta: 2 -92231.5908 -92231.5507 -92231.5588 0.0294 -3.5579
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: 3 -92231.5580 -92231.5362 -92231.5442 0.0167 -3.5241
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: 4 -92231.5580 -92231.5362 -92231.5443 0.0167 -3.5239
Dipole moment in unit cell = 0.0000 0.0000 0.6293 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e
siesta: 5 -92231.5581 -92231.5512 -92231.5593 0.0049 -3.5165
Dipole moment in unit cell = 0.0000 0.0000 0.5863 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e
siesta: 6 -92231.5580 -92231.5539 -92231.5620 0.0029 -3.5178
Dipole moment in unit cell = 0.0000 0.0000 0.6427 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e
siesta: 7 -92231.5578 -92231.5561 -92231.5642 0.0011 -3.5216
Dipole moment in unit cell = 0.0000 0.0000 0.6249 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e
siesta: 8 -92231.5578 -92231.5567 -92231.5648 0.0007 -3.5210
Dipole moment in unit cell = 0.0000 0.0000 0.6373 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e
siesta: 9 -92231.5578 -92231.5575 -92231.5656 0.0003 -3.5212
Dipole moment in unit cell = 0.0000 0.0000 0.6379 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5576
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.255738 -4.639676 -0.114768
----------------------------------------
Max 1.386163
Res 0.352503 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.119585 constrained
Stress-tensor-Voigt (kbar): -20.90 -28.93 -13.36 -0.30 -0.47 1.19
(Free)E + p*V (eV/cell) -92191.5973
Target enthalpy (eV/cell) -92231.5657
mulliken: Mulliken Atomic and Orbital Populations:
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 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.211
2 11.250 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.192 0.236
3 11.198 0.478 0.203 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.236 0.156 0.215
4 11.317 0.526 0.196 1.977 1.976 1.977 1.976 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.222 0.247
5 11.216 0.470 0.210 1.979 1.981 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.232 0.174 0.222
6 11.224 0.470 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 0.228
13 11.215 0.410 0.204 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.234 0.224
15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.214
17 11.235 0.418 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.225 0.238 0.228
19 11.215 0.376 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 0.217
21 11.207 0.370 0.274 1.985 1.977 1.962 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.211 0.236
23 11.204 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.211
25 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 0.226 0.228
26 11.213 0.399 0.212 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
27 11.213 0.394 0.212 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
28 11.190 0.375 0.222 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.236 0.223 0.219
29 11.209 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.209 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.227
37 11.234 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.225
41 11.201 0.384 0.218 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.224 0.234 0.227
43 11.203 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 0.231 0.225
45 11.194 0.375 0.221 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.226
47 11.210 0.412 0.199 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
49 11.176 0.350 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 0.223
50 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
51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
52 11.169 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
53 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 0.226
54 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
61 11.156 0.311 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
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 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
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 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.883 -0.046 1.705 1.855 1.647 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.713 1.834 -0.026 1.745 1.728 1.669 -0.100 -0.091 -0.073
0.007 0.005 0.004 0.005 0.005
9 6.785 1.877 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.739 1.831 -0.028 1.761 1.737 1.687 -0.104 -0.092 -0.080
0.007 0.005 0.004 0.006 0.005
11 6.785 1.884 -0.047 1.702 1.863 1.652 -0.083 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.775 1.886 -0.047 1.662 1.877 1.669 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.799 1.872 -0.048 1.736 1.737 1.771 -0.098 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.793 1.876 -0.049 1.713 1.733 1.784 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.811 1.870 -0.049 1.733 1.755 1.776 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.803 1.874 -0.049 1.725 1.722 1.801 -0.092 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.768 1.880 -0.052 1.757 1.717 1.734 -0.103 -0.099 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.810 1.874 -0.051 1.713 1.741 1.802 -0.090 -0.101 -0.113
0.009 0.007 0.005 0.008 0.007
31 6.795 1.864 -0.043 1.764 1.722 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.798 1.865 -0.044 1.766 1.736 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.787 1.865 -0.042 1.766 1.705 1.766 -0.104 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.814 1.863 -0.046 1.779 1.716 1.776 -0.110 -0.091 -0.109
0.008 0.006 0.006 0.008 0.006
36 6.801 1.864 -0.044 1.763 1.739 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.801 1.860 -0.041 1.755 1.744 1.757 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
40 6.821 1.860 -0.044 1.753 1.751 1.781 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.816 1.860 -0.044 1.757 1.759 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.818 1.860 -0.044 1.751 1.750 1.781 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.759 1.761 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.813 1.862 -0.044 1.756 1.748 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.858 -0.044 1.763 1.743 1.779 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 1.858 -0.045 1.769 1.757 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.835 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.828 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
62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 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
66 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
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -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 2.672 1.316 0.013 0.226 0.369 0.310 0.050 0.019 0.050
0.063 0.060 0.067 0.053 0.076
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 906 MB
siesta: ==============================
Begin CG move = 53
==============================
outcoor: Atomic coordinates (fractional):
1.01419565 0.65979769 0.37988720 1 1 Zn
0.50463084 0.65970692 0.37711195 1 2 Zn
0.99677141 0.32945916 0.37697381 1 3 Zn
0.50357047 0.33869119 0.38714006 1 4 Zn
1.00533439 0.99465919 0.37716107 1 5 Zn
0.50594314 0.99623971 0.37691273 1 6 Zn
0.68437590 0.66120738 0.38787384 2 7 O
0.20058324 0.63169534 0.39255371 2 8 O
0.68788880 0.32933055 0.38810741 2 9 O
0.18580460 0.34781036 0.38769891 2 10 O
0.68655771 0.99432283 0.38788473 2 11 O
0.18587988 0.99730786 0.39010006 2 12 O
0.24469905 0.16101533 0.35618331 1 13 Zn
0.43615320 0.17094995 0.35415532 2 14 O
0.73699801 0.82761606 0.35576723 1 15 Zn
0.93650364 0.82233631 0.35351910 2 16 O
0.23734432 0.82827397 0.35903660 1 17 Zn
0.42861572 0.82823271 0.35235211 2 18 O
0.73602719 0.49525115 0.35552244 1 19 Zn
0.93500337 0.49975282 0.35114196 2 20 O
0.23525267 0.49525571 0.33838402 1 21 Zn
0.42594520 0.49410245 0.34862341 2 22 O
0.73463996 0.16193606 0.35557256 1 23 Zn
0.93228845 0.16154162 0.35187325 2 24 O
0.49398174 0.16148391 0.28681790 1 25 Zn
0.99279001 0.82722294 0.28651268 1 26 Zn
0.49394000 0.82983269 0.28639795 1 27 Zn
0.97505055 0.49572806 0.28313377 1 28 Zn
0.49577809 0.49444112 0.28363115 1 29 Zn
0.99361377 0.16234582 0.28617611 1 30 Zn
0.18713252 0.16643143 0.29056633 2 31 O
0.68651420 0.82999543 0.28882789 2 32 O
0.18599014 0.82621869 0.29222823 2 33 O
0.68835448 0.49525979 0.28814716 2 34 O
0.17125836 0.49807691 0.27908490 2 35 O
0.68634407 0.16008408 0.28834992 2 36 O
0.23567712 0.99508369 0.25475008 1 37 Zn
0.43073174 0.99562915 0.25339802 2 38 O
0.73514437 0.66342495 0.25222849 1 39 Zn
0.92939066 0.66710445 0.25187780 2 40 O
0.24350668 0.67168967 0.25140030 1 41 Zn
0.43562928 0.66349594 0.25278853 2 42 O
0.73526588 0.32679545 0.25220485 1 43 Zn
0.92996510 0.32420399 0.25206379 2 44 O
0.24344111 0.32576099 0.25129386 1 45 Zn
0.43549826 0.32688382 0.25259117 2 46 O
0.74390989 0.99493089 0.25228318 1 47 Zn
0.93844852 0.99484748 0.25333980 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28187839 0.47566468 0.42169377 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.6612 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5579 -92231.5631 -92231.5712 0.0087 -3.5209
Dipole moment in unit cell = 0.0000 0.0000 0.4189 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000202 Ry/Bohr/e
siesta: 2 -92231.5602 -92231.5580 -92231.5661 0.0066 -3.5178
Dipole moment in unit cell = 0.0000 0.0000 0.6326 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e
siesta: 3 -92231.5578 -92231.5624 -92231.5705 0.0076 -3.5204
Dipole moment in unit cell = 0.0000 0.0000 0.6257 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e
siesta: 4 -92231.5579 -92231.5611 -92231.5692 0.0054 -3.5208
Dipole moment in unit cell = 0.0000 0.0000 0.6400 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e
siesta: 5 -92231.5578 -92231.5588 -92231.5669 0.0017 -3.5222
Dipole moment in unit cell = 0.0000 0.0000 0.6378 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e
siesta: 6 -92231.5579 -92231.5580 -92231.5661 0.0003 -3.5210
Dipole moment in unit cell = 0.0000 0.0000 0.6380 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5580
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.283446 -4.656291 -0.092608
----------------------------------------
Max 1.386273
Res 0.352378 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.079762 constrained
Stress-tensor-Voigt (kbar): -20.89 -28.92 -13.39 -0.29 -0.46 1.20
(Free)E + p*V (eV/cell) -92191.5912
Target enthalpy (eV/cell) -92231.5661
mulliken: Mulliken Atomic and Orbital Populations:
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 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.211
2 11.250 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.192 0.236
3 11.198 0.479 0.203 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.236 0.156 0.215
4 11.317 0.526 0.196 1.977 1.976 1.977 1.976 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.222 0.247
5 11.216 0.470 0.210 1.979 1.981 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.232 0.174 0.222
6 11.224 0.470 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 0.228
13 11.214 0.409 0.204 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.234 0.224
15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.214
17 11.235 0.418 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.225 0.238 0.228
19 11.215 0.376 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 0.217
21 11.208 0.370 0.274 1.985 1.977 1.961 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.211 0.236
23 11.204 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.211
25 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 0.226 0.228
26 11.213 0.399 0.212 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
27 11.213 0.394 0.212 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
28 11.190 0.375 0.222 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.236 0.223 0.219
29 11.210 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.209 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.227
37 11.234 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.225 0.232 0.227
39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.225
41 11.202 0.384 0.218 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.224 0.234 0.227
43 11.203 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 0.231 0.225
45 11.194 0.375 0.221 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.226
47 11.210 0.412 0.199 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
49 11.176 0.350 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 0.223
50 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
51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004
0.005 0.006 0.004 0.006 0.235 0.228 0.226
52 11.169 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
53 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 0.226
54 11.176 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
61 11.156 0.311 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
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 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
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 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.883 -0.046 1.705 1.855 1.647 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.713 1.834 -0.026 1.745 1.728 1.669 -0.100 -0.091 -0.073
0.007 0.005 0.004 0.005 0.005
9 6.785 1.877 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.739 1.831 -0.028 1.761 1.738 1.687 -0.103 -0.092 -0.080
0.007 0.005 0.004 0.006 0.005
11 6.785 1.884 -0.047 1.702 1.863 1.652 -0.083 -0.139 -0.078
0.007 0.006 0.006 0.006 0.005
12 6.775 1.886 -0.047 1.662 1.877 1.669 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.799 1.872 -0.047 1.736 1.737 1.771 -0.098 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.793 1.876 -0.049 1.713 1.733 1.784 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.811 1.870 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.803 1.874 -0.049 1.724 1.722 1.801 -0.092 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.768 1.880 -0.052 1.757 1.717 1.734 -0.103 -0.099 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.810 1.874 -0.051 1.713 1.741 1.802 -0.090 -0.100 -0.113
0.009 0.007 0.005 0.008 0.007
31 6.795 1.864 -0.043 1.764 1.722 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.798 1.865 -0.044 1.766 1.736 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.787 1.865 -0.042 1.766 1.705 1.766 -0.104 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.814 1.863 -0.046 1.779 1.716 1.776 -0.110 -0.091 -0.109
0.008 0.007 0.006 0.008 0.006
36 6.801 1.864 -0.044 1.763 1.739 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.801 1.860 -0.041 1.755 1.744 1.757 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
40 6.821 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.816 1.860 -0.044 1.757 1.759 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.818 1.860 -0.044 1.751 1.750 1.781 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.759 1.761 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.812 1.862 -0.044 1.756 1.748 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.858 -0.044 1.763 1.743 1.779 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 1.858 -0.045 1.769 1.757 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.835 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.828 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
62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 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
66 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
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -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 2.672 1.316 0.013 0.226 0.369 0.310 0.050 0.019 0.050
0.063 0.060 0.067 0.053 0.076
mulliken: Qtot = 867.000
cgvc: Finished line minimization 22. Mean atomic displacement = 0.0030
* Maximum dynamic memory allocated = 907 MB
siesta: ==============================
Begin CG move = 54
==============================
outcoor: Atomic coordinates (fractional):
1.01419666 0.65984271 0.37994251 1 1 Zn
0.50481867 0.65963549 0.37713429 1 2 Zn
0.99695833 0.32968337 0.37700700 1 3 Zn
0.50371437 0.33881980 0.38717034 1 4 Zn
1.00529947 0.99464673 0.37718158 1 5 Zn
0.50604089 0.99619800 0.37689936 1 6 Zn
0.68448706 0.66109574 0.38787478 2 7 O
0.20084544 0.63162658 0.39254095 2 8 O
0.68795822 0.32930484 0.38814728 2 9 O
0.18617284 0.34785144 0.38767674 2 10 O
0.68660343 0.99432103 0.38789027 2 11 O
0.18601744 0.99701815 0.39010486 2 12 O
0.24473152 0.16079845 0.35617710 1 13 Zn
0.43632936 0.17100486 0.35414017 2 14 O
0.73700408 0.82760670 0.35578455 1 15 Zn
0.93656992 0.82234952 0.35356642 2 16 O
0.23719908 0.82805534 0.35903438 1 17 Zn
0.42862008 0.82816246 0.35243485 2 18 O
0.73609257 0.49523677 0.35553477 1 19 Zn
0.93515104 0.49982007 0.35118949 2 20 O
0.23507885 0.49512071 0.33826153 1 21 Zn
0.42587479 0.49419273 0.34861854 2 22 O
0.73467002 0.16187362 0.35561458 1 23 Zn
0.93234002 0.16175629 0.35212220 2 24 O
0.49405971 0.16145953 0.28682887 1 25 Zn
0.99289287 0.82724138 0.28654137 1 26 Zn
0.49388782 0.82984438 0.28642798 1 27 Zn
0.97509501 0.49570314 0.28314827 1 28 Zn
0.49573069 0.49441113 0.28368200 1 29 Zn
0.99378736 0.16235067 0.28620265 1 30 Zn
0.18714907 0.16644228 0.29060783 2 31 O
0.68656012 0.82996969 0.28881148 2 32 O
0.18606579 0.82633505 0.29220489 2 33 O
0.68832850 0.49525412 0.28816101 2 34 O
0.17119027 0.49808068 0.27918359 2 35 O
0.68641240 0.16011112 0.28836187 2 36 O
0.23560461 0.99517157 0.25473302 1 37 Zn
0.43080472 0.99561430 0.25340121 2 38 O
0.73523543 0.66336532 0.25223400 1 39 Zn
0.92943940 0.66713331 0.25188439 2 40 O
0.24335882 0.67166115 0.25141389 1 41 Zn
0.43555663 0.66348987 0.25285201 2 42 O
0.73535494 0.32684704 0.25221799 1 43 Zn
0.93017130 0.32408307 0.25208581 2 44 O
0.24341375 0.32588581 0.25129807 1 45 Zn
0.43550369 0.32687685 0.25262710 2 46 O
0.74386776 0.99498067 0.25226929 1 47 Zn
0.93833104 0.99491187 0.25340738 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28227027 0.47555599 0.42173465 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.5529 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 -92231.5587 -92231.5335 -92231.5416 0.0115 -3.5218
Dipole moment in unit cell = 0.0000 0.0000 1.3940 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000672 Ry/Bohr/e
siesta: 2 -92231.5797 -92231.5535 -92231.5616 0.0225 -3.5491
Dipole moment in unit cell = 0.0000 0.0000 0.6538 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e
siesta: 3 -92231.5583 -92231.5367 -92231.5446 0.0100 -3.5234
Dipole moment in unit cell = 0.0000 0.0000 0.6493 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e
siesta: 4 -92231.5583 -92231.5367 -92231.5448 0.0100 -3.5233
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: 5 -92231.5582 -92231.5503 -92231.5584 0.0036 -3.5185
Dipole moment in unit cell = 0.0000 0.0000 0.5867 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e
siesta: 6 -92231.5583 -92231.5550 -92231.5631 0.0014 -3.5196
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: 7 -92231.5581 -92231.5565 -92231.5646 0.0007 -3.5217
Dipole moment in unit cell = 0.0000 0.0000 0.6241 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e
siesta: 8 -92231.5581 -92231.5574 -92231.5654 0.0003 -3.5213
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: E_KS(eV) = -92231.5579
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.201364 -4.622216 -0.154257
----------------------------------------
Max 1.385743
Res 0.352549 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.094968 constrained
Stress-tensor-Voigt (kbar): -20.88 -28.95 -13.34 -0.30 -0.50 1.17
(Free)E + p*V (eV/cell) -92191.6147
Target enthalpy (eV/cell) -92231.5660
mulliken: Mulliken Atomic and Orbital Populations:
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 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.212
2 11.249 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.192 0.236
3 11.198 0.478 0.203 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.235 0.156 0.215
4 11.317 0.526 0.196 1.977 1.976 1.977 1.976 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.223 0.247
5 11.216 0.470 0.210 1.979 1.981 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.232 0.174 0.222
6 11.224 0.469 0.209 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.177 0.228
13 11.215 0.410 0.204 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.234 0.224
15 11.212 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.214
17 11.234 0.418 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.225 0.238 0.228
19 11.215 0.376 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 0.217
21 11.206 0.369 0.275 1.985 1.977 1.961 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.211 0.236
23 11.203 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.211
25 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 0.226 0.228
26 11.213 0.399 0.212 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
27 11.214 0.394 0.212 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
28 11.190 0.375 0.222 1.982 1.972 1.976 1.982 1.975 0.004
0.006 0.007 0.003 0.006 0.237 0.223 0.219
29 11.209 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.209 0.390 0.216 1.981 1.974 1.978 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.227
37 11.234 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.224 0.232 0.227
39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.224
41 11.202 0.384 0.218 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.223 0.234 0.227
43 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 0.231 0.225
45 11.194 0.375 0.221 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.226
47 11.210 0.412 0.199 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
49 11.176 0.350 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 0.223
50 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
51 11.175 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 0.226
52 11.169 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
53 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 0.226
54 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
61 11.156 0.311 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
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.883 -0.046 1.705 1.855 1.648 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.712 1.834 -0.025 1.745 1.727 1.668 -0.100 -0.091 -0.073
0.007 0.005 0.004 0.005 0.005
9 6.785 1.877 -0.044 1.698 1.856 1.670 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.738 1.831 -0.028 1.761 1.737 1.687 -0.103 -0.092 -0.080
0.007 0.005 0.004 0.006 0.005
11 6.785 1.884 -0.047 1.702 1.863 1.652 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.775 1.886 -0.047 1.662 1.876 1.669 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.736 1.737 1.771 -0.097 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.794 1.876 -0.049 1.713 1.733 1.784 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.870 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.803 1.874 -0.049 1.725 1.722 1.801 -0.092 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.767 1.879 -0.052 1.757 1.717 1.734 -0.103 -0.099 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.810 1.874 -0.050 1.712 1.741 1.801 -0.089 -0.101 -0.113
0.009 0.007 0.005 0.008 0.007
31 6.795 1.864 -0.043 1.764 1.722 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.798 1.865 -0.044 1.766 1.736 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.787 1.865 -0.042 1.766 1.706 1.766 -0.104 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.815 1.864 -0.046 1.780 1.716 1.777 -0.111 -0.091 -0.109
0.008 0.007 0.006 0.008 0.006
36 6.801 1.864 -0.044 1.762 1.739 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.801 1.860 -0.041 1.755 1.744 1.757 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
40 6.820 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.816 1.860 -0.044 1.757 1.759 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.818 1.860 -0.044 1.751 1.749 1.781 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.759 1.761 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.812 1.862 -0.044 1.756 1.747 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.858 -0.044 1.763 1.743 1.779 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.835 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 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
62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 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
66 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
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -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 2.672 1.316 0.013 0.226 0.370 0.310 0.050 0.018 0.050
0.063 0.060 0.067 0.053 0.076
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 907 MB
siesta: ==============================
Begin CG move = 55
==============================
outcoor: Atomic coordinates (fractional):
1.01419625 0.65982435 0.37991996 1 1 Zn
0.50474210 0.65966461 0.37712518 1 2 Zn
0.99688213 0.32959196 0.37699347 1 3 Zn
0.50365570 0.33876736 0.38715800 1 4 Zn
1.00531371 0.99465181 0.37717322 1 5 Zn
0.50600104 0.99621501 0.37690481 1 6 Zn
0.68444174 0.66114126 0.38787440 2 7 O
0.20073854 0.63165462 0.39254615 2 8 O
0.68792992 0.32931532 0.38813102 2 9 O
0.18602271 0.34783469 0.38768578 2 10 O
0.68658479 0.99432177 0.38788801 2 11 O
0.18596135 0.99713627 0.39010290 2 12 O
0.24471828 0.16088687 0.35617963 1 13 Zn
0.43625754 0.17098247 0.35414634 2 14 O
0.73700161 0.82761052 0.35577749 1 15 Zn
0.93654289 0.82234413 0.35354713 2 16 O
0.23725830 0.82814447 0.35903528 1 17 Zn
0.42861830 0.82819110 0.35240111 2 18 O
0.73606592 0.49524263 0.35552974 1 19 Zn
0.93509084 0.49979265 0.35117011 2 20 O
0.23514971 0.49517575 0.33831147 1 21 Zn
0.42590349 0.49415592 0.34862053 2 22 O
0.73465777 0.16189908 0.35559745 1 23 Zn
0.93231900 0.16166877 0.35202071 2 24 O
0.49402792 0.16146947 0.28682440 1 25 Zn
0.99285093 0.82723386 0.28652968 1 26 Zn
0.49390910 0.82983961 0.28641574 1 27 Zn
0.97507688 0.49571330 0.28314236 1 28 Zn
0.49575001 0.49442336 0.28366127 1 29 Zn
0.99371659 0.16234869 0.28619183 1 30 Zn
0.18714232 0.16643785 0.29059091 2 31 O
0.68654140 0.82998018 0.28881817 2 32 O
0.18603495 0.82628761 0.29221441 2 33 O
0.68833909 0.49525643 0.28815537 2 34 O
0.17121803 0.49807914 0.27914335 2 35 O
0.68638454 0.16010010 0.28835700 2 36 O
0.23563417 0.99513574 0.25473997 1 37 Zn
0.43077497 0.99562036 0.25339990 2 38 O
0.73519830 0.66338963 0.25223175 1 39 Zn
0.92941953 0.66712154 0.25188170 2 40 O
0.24341910 0.67167278 0.25140835 1 41 Zn
0.43558625 0.66349234 0.25282613 2 42 O
0.73531863 0.32682600 0.25221263 1 43 Zn
0.93008723 0.32413237 0.25207683 2 44 O
0.24342491 0.32583492 0.25129635 1 45 Zn
0.43550147 0.32687969 0.25261245 2 46 O
0.74388494 0.99496037 0.25227495 1 47 Zn
0.93837894 0.99488562 0.25337982 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28211050 0.47560030 0.42171798 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 1 = 9
superc: Number of atoms, orbitals, and projectors: 873 12213 13968
outcell: Unit cell vectors (Ang):
10.400000 0.000000 0.000000
-0.000000 9.744000 0.000000
-0.000000 -0.000000 30.000000
outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000
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 0.6650 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92231.5584 -92231.5681 -92231.5762 0.0141 -3.5212
Dipole moment in unit cell = 0.0000 0.0000 0.3142 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000151 Ry/Bohr/e
siesta: 2 -92231.5631 -92231.5583 -92231.5664 0.0093 -3.5176
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: 3 -92231.5584 -92231.5668 -92231.5750 0.0122 -3.5205
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: 4 -92231.5584 -92231.5650 -92231.5731 0.0096 -3.5208
Dipole moment in unit cell = 0.0000 0.0000 0.6357 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000306 Ry/Bohr/e
siesta: 5 -92231.5584 -92231.5602 -92231.5683 0.0027 -3.5229
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: 6 -92231.5584 -92231.5587 -92231.5668 0.0005 -3.5212
Dipole moment in unit cell = 0.0000 0.0000 0.6321 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e
siesta: 7 -92231.5583 -92231.5586 -92231.5667 0.0005 -3.5211
Dipole moment in unit cell = 0.0000 0.0000 0.6334 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e
siesta: E_KS(eV) = -92231.5583
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 4.223487 -4.637836 -0.137762
----------------------------------------
Max 1.385995
Res 0.352386 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.028244 constrained
Stress-tensor-Voigt (kbar): -20.89 -28.95 -13.36 -0.30 -0.49 1.18
(Free)E + p*V (eV/cell) -92191.5923
Target enthalpy (eV/cell) -92231.5664
mulliken: Mulliken Atomic and Orbital Populations:
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 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007
0.005 0.003 0.004 0.009 0.239 0.160 0.212
2 11.249 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008
0.005 0.003 0.005 0.008 0.237 0.192 0.236
3 11.198 0.478 0.203 1.977 1.978 1.974 1.982 1.973 0.007
0.005 0.002 0.002 0.009 0.235 0.156 0.215
4 11.317 0.526 0.196 1.977 1.976 1.977 1.976 1.967 0.008
0.006 0.004 0.007 0.008 0.221 0.223 0.247
5 11.216 0.470 0.210 1.979 1.981 1.973 1.981 1.972 0.007
0.004 0.002 0.002 0.008 0.232 0.174 0.222
6 11.224 0.469 0.209 1.979 1.981 1.971 1.982 1.970 0.007
0.004 0.001 0.002 0.008 0.234 0.177 0.228
13 11.215 0.410 0.204 1.982 1.976 1.977 1.982 1.974 0.004
0.006 0.007 0.005 0.006 0.224 0.234 0.224
15 11.212 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003
0.006 0.007 0.004 0.005 0.241 0.242 0.214
17 11.235 0.418 0.208 1.981 1.976 1.976 1.983 1.973 0.003
0.006 0.007 0.005 0.006 0.225 0.238 0.228
19 11.215 0.376 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 0.217
21 11.207 0.370 0.275 1.985 1.977 1.961 1.973 1.976 0.003
0.008 0.006 0.006 0.005 0.214 0.211 0.236
23 11.203 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003
0.006 0.007 0.003 0.005 0.242 0.242 0.211
25 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 0.226 0.228
26 11.213 0.399 0.212 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
27 11.213 0.394 0.212 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
28 11.190 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 0.223 0.219
29 11.209 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005
0.005 0.006 0.004 0.006 0.236 0.226 0.233
30 11.209 0.390 0.217 1.981 1.974 1.977 1.980 1.975 0.005
0.005 0.006 0.005 0.006 0.237 0.225 0.227
37 11.234 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004
0.006 0.007 0.005 0.006 0.224 0.232 0.227
39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003
0.006 0.007 0.005 0.005 0.230 0.232 0.225
41 11.201 0.384 0.218 1.981 1.976 1.975 1.980 1.975 0.004
0.006 0.006 0.006 0.006 0.224 0.234 0.227
43 11.203 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 0.231 0.225
45 11.194 0.375 0.221 1.981 1.977 1.975 1.980 1.975 0.005
0.006 0.006 0.005 0.006 0.223 0.233 0.226
47 11.210 0.412 0.199 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
49 11.176 0.350 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 0.223
50 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
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 0.226
52 11.169 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
53 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 0.226
54 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
61 11.156 0.311 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
63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.228 0.229
65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005
0.005 0.005 0.005 0.006 0.228 0.229 0.229
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 0.229
69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005
0.005 0.006 0.005 0.006 0.228 0.227 0.228
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 0.229
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 0.243 0.220
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 0.243 0.219
78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004
0.005 0.006 0.004 0.005 0.249 0.244 0.219
85 11.210 0.481 0.191 1.981 1.977 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 0.168 0.229
95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007
0.004 0.002 0.003 0.008 0.224 0.169 0.229
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
7 6.780 1.883 -0.046 1.705 1.855 1.648 -0.084 -0.136 -0.076
0.007 0.006 0.006 0.006 0.006
8 6.712 1.834 -0.025 1.745 1.728 1.669 -0.100 -0.091 -0.073
0.007 0.005 0.004 0.005 0.005
9 6.785 1.877 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086
0.007 0.005 0.006 0.006 0.005
10 6.739 1.831 -0.028 1.761 1.737 1.687 -0.103 -0.092 -0.080
0.007 0.005 0.004 0.006 0.005
11 6.785 1.884 -0.047 1.702 1.863 1.652 -0.083 -0.139 -0.079
0.007 0.006 0.006 0.006 0.005
12 6.775 1.886 -0.047 1.662 1.876 1.669 -0.080 -0.141 -0.079
0.007 0.006 0.006 0.006 0.005
14 6.798 1.872 -0.047 1.736 1.737 1.771 -0.097 -0.102 -0.104
0.008 0.006 0.005 0.008 0.006
16 6.794 1.876 -0.049 1.713 1.733 1.784 -0.089 -0.098 -0.110
0.008 0.006 0.005 0.008 0.007
18 6.810 1.870 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107
0.008 0.006 0.005 0.008 0.007
20 6.803 1.874 -0.049 1.725 1.722 1.801 -0.092 -0.098 -0.113
0.008 0.006 0.005 0.008 0.006
22 6.767 1.880 -0.052 1.757 1.717 1.734 -0.103 -0.099 -0.099
0.007 0.006 0.007 0.008 0.006
24 6.810 1.874 -0.050 1.712 1.741 1.801 -0.090 -0.101 -0.113
0.009 0.007 0.005 0.008 0.007
31 6.795 1.864 -0.043 1.764 1.722 1.763 -0.104 -0.101 -0.102
0.007 0.006 0.006 0.008 0.005
32 6.798 1.865 -0.044 1.766 1.736 1.749 -0.102 -0.104 -0.101
0.007 0.006 0.006 0.008 0.005
33 6.787 1.865 -0.042 1.766 1.706 1.766 -0.104 -0.099 -0.102
0.007 0.005 0.006 0.008 0.005
34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104
0.008 0.006 0.006 0.008 0.006
35 6.815 1.864 -0.046 1.780 1.716 1.777 -0.111 -0.091 -0.109
0.008 0.007 0.006 0.008 0.006
36 6.801 1.864 -0.044 1.762 1.739 1.754 -0.102 -0.105 -0.102
0.007 0.006 0.006 0.008 0.005
38 6.801 1.860 -0.041 1.755 1.744 1.757 -0.100 -0.103 -0.103
0.007 0.006 0.006 0.008 0.006
40 6.821 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
42 6.816 1.860 -0.044 1.757 1.759 1.762 -0.102 -0.106 -0.105
0.008 0.006 0.006 0.008 0.006
44 6.818 1.860 -0.044 1.751 1.750 1.781 -0.100 -0.104 -0.109
0.008 0.006 0.006 0.008 0.006
46 6.820 1.861 -0.045 1.759 1.761 1.763 -0.102 -0.106 -0.106
0.008 0.006 0.006 0.008 0.006
48 6.812 1.862 -0.044 1.756 1.747 1.768 -0.100 -0.104 -0.108
0.008 0.006 0.006 0.008 0.006
55 6.820 1.858 -0.044 1.763 1.743 1.779 -0.103 -0.105 -0.106
0.008 0.006 0.006 0.008 0.006
56 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
57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
58 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
59 6.835 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108
0.008 0.006 0.006 0.008 0.006
60 6.828 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
62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
64 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
66 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
68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109
0.008 0.007 0.007 0.009 0.006
79 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
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 -0.051 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 -0.083 -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 2.672 1.316 0.013 0.226 0.370 0.310 0.050 0.019 0.050
0.063 0.060 0.067 0.053 0.076
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 908 MB
outcoor: Relaxed atomic coordinates (fractional):
1.01419625 0.65982435 0.37991996 1 1 Zn
0.50474210 0.65966461 0.37712518 1 2 Zn
0.99688213 0.32959196 0.37699347 1 3 Zn
0.50365570 0.33876736 0.38715800 1 4 Zn
1.00531371 0.99465181 0.37717322 1 5 Zn
0.50600104 0.99621501 0.37690481 1 6 Zn
0.68444174 0.66114126 0.38787440 2 7 O
0.20073854 0.63165462 0.39254615 2 8 O
0.68792992 0.32931532 0.38813102 2 9 O
0.18602271 0.34783469 0.38768578 2 10 O
0.68658479 0.99432177 0.38788801 2 11 O
0.18596135 0.99713627 0.39010290 2 12 O
0.24471828 0.16088687 0.35617963 1 13 Zn
0.43625754 0.17098247 0.35414634 2 14 O
0.73700161 0.82761052 0.35577749 1 15 Zn
0.93654289 0.82234413 0.35354713 2 16 O
0.23725830 0.82814447 0.35903528 1 17 Zn
0.42861830 0.82819110 0.35240111 2 18 O
0.73606592 0.49524263 0.35552974 1 19 Zn
0.93509084 0.49979265 0.35117011 2 20 O
0.23514971 0.49517575 0.33831147 1 21 Zn
0.42590349 0.49415592 0.34862053 2 22 O
0.73465777 0.16189908 0.35559745 1 23 Zn
0.93231900 0.16166877 0.35202071 2 24 O
0.49402792 0.16146947 0.28682440 1 25 Zn
0.99285093 0.82723386 0.28652968 1 26 Zn
0.49390910 0.82983961 0.28641574 1 27 Zn
0.97507688 0.49571330 0.28314236 1 28 Zn
0.49575001 0.49442336 0.28366127 1 29 Zn
0.99371659 0.16234869 0.28619183 1 30 Zn
0.18714232 0.16643785 0.29059091 2 31 O
0.68654140 0.82998018 0.28881817 2 32 O
0.18603495 0.82628761 0.29221441 2 33 O
0.68833909 0.49525643 0.28815537 2 34 O
0.17121803 0.49807914 0.27914335 2 35 O
0.68638454 0.16010010 0.28835700 2 36 O
0.23563417 0.99513574 0.25473997 1 37 Zn
0.43077497 0.99562036 0.25339990 2 38 O
0.73519830 0.66338963 0.25223175 1 39 Zn
0.92941953 0.66712154 0.25188170 2 40 O
0.24341910 0.67167278 0.25140835 1 41 Zn
0.43558625 0.66349234 0.25282613 2 42 O
0.73531863 0.32682600 0.25221263 1 43 Zn
0.93008723 0.32413237 0.25207683 2 44 O
0.24342491 0.32583492 0.25129635 1 45 Zn
0.43550147 0.32687969 0.25261245 2 46 O
0.74388494 0.99496037 0.25227495 1 47 Zn
0.93837894 0.99488562 0.25337982 2 48 O
0.49110000 0.99794746 0.18753083 1 49 Zn
0.99110000 0.66461412 0.18753083 1 50 Zn
0.49110000 0.66461412 0.18753083 1 51 Zn
0.99110000 0.33128079 0.18753083 1 52 Zn
0.49110000 0.33128079 0.18753083 1 53 Zn
0.99110000 0.99794746 0.18753083 1 54 Zn
0.18140500 0.99794745 0.18752333 2 55 O
0.68140500 0.66461412 0.18752333 2 56 O
0.18140500 0.66461412 0.18752333 2 57 O
0.68140500 0.33128079 0.18752333 2 58 O
0.18140500 0.33128079 0.18752333 2 59 O
0.68140500 0.99794745 0.18752333 2 60 O
0.24110000 0.16461412 0.15627820 1 61 Zn
0.43139500 0.16461412 0.15627820 2 62 O
0.74110000 0.83128079 0.15627820 1 63 Zn
0.93139500 0.83128079 0.15627820 2 64 O
0.24110000 0.83128079 0.15627820 1 65 Zn
0.43139500 0.83128079 0.15627820 2 66 O
0.74110000 0.49794745 0.15627820 1 67 Zn
0.93139500 0.49794745 0.15627820 2 68 O
0.24110000 0.49794745 0.15627820 1 69 Zn
0.43139500 0.49794745 0.15627820 2 70 O
0.74110000 0.16461412 0.15627820 1 71 Zn
0.93139500 0.16461412 0.15627820 2 72 O
0.49110000 0.16461412 0.09376917 1 73 Zn
0.99110000 0.83128079 0.09376917 1 74 Zn
0.49110000 0.83128079 0.09376917 1 75 Zn
0.99110000 0.49794745 0.09376917 1 76 Zn
0.49110000 0.49794745 0.09376917 1 77 Zn
0.99110000 0.16461412 0.09376917 1 78 Zn
0.18140500 0.16461412 0.09376167 2 79 O
0.68140500 0.83128079 0.09376167 2 80 O
0.18140500 0.83128079 0.09376167 2 81 O
0.68140500 0.49794745 0.09376167 2 82 O
0.18140500 0.49794745 0.09376167 2 83 O
0.68140500 0.16461412 0.09376167 2 84 O
0.24110000 0.99794746 0.06251653 1 85 Zn
0.43139500 0.99794746 0.06251653 2 86 O
0.74110000 0.66461412 0.06251653 1 87 Zn
0.93139500 0.66461412 0.06251653 2 88 O
0.24110000 0.66461412 0.06251653 1 89 Zn
0.43139500 0.66461412 0.06251653 2 90 O
0.74110000 0.33128079 0.06251653 1 91 Zn
0.93139500 0.33128079 0.06251653 2 92 O
0.24110000 0.33128079 0.06251653 1 93 Zn
0.43139500 0.33128079 0.06251653 2 94 O
0.74110000 0.00000000 0.06251653 1 95 Zn
0.93139500 0.99794746 0.06251653 2 96 O
0.28211050 0.47560030 0.42171798 3 97 Al
coxmol: Writing XMOL coordinates into file pos9.xyz
Writing WFSX for COOP/COHP in pos9.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 = -9290.457744
siesta: Eions = 108323.122126
siesta: Ena = 8947.755529
siesta: Ekin = 89436.045109
siesta: Enl = -66766.662557
siesta: DEna = -174.393221
siesta: DUscf = 40.510368
siesta: DUext = 0.001035
siesta: Exc = -15391.692430
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -92231.558323
siesta: Etot = -92231.558294
siesta: FreeEng = -92231.566382
siesta: Final energy (eV):
siesta: Band Struct. = -9290.457744
siesta: Kinetic = 89436.045109
siesta: Hartree = 666568.090716
siesta: Ext. field = 0.001035
siesta: Exch.-corr. = -15391.692430
siesta: Ion-electron =-1411949.663558
siesta: Ion-ion = 579105.660835
siesta: Ekinion = 0.000000
siesta: Total = -92231.558294
siesta: Atomic forces (eV/Ang):
siesta: 1 0.012725 0.000423 0.000208
siesta: 2 -0.005515 0.005028 -0.001431
siesta: 3 0.000396 0.006257 0.008730
siesta: 4 -0.007541 0.011281 -0.001339
siesta: 5 0.002754 -0.000084 0.005010
siesta: 6 -0.006165 0.002832 0.008642
siesta: 7 0.008311 -0.003138 -0.000667
siesta: 8 0.009194 -0.016267 0.004286
siesta: 9 0.000380 -0.000031 0.005200
siesta: 10 0.022886 -0.019048 -0.006028
siesta: 11 0.008782 0.000788 -0.002865
siesta: 12 0.003489 -0.006092 -0.001434
siesta: 13 -0.004446 -0.000371 0.024177
siesta: 14 -0.001427 0.001295 0.004045
siesta: 15 0.005738 -0.001905 -0.001316
siesta: 16 -0.002076 -0.006633 0.000321
siesta: 17 0.000056 -0.000348 0.000489
siesta: 18 0.002375 -0.005147 0.007835
siesta: 19 0.009373 -0.001286 -0.001227
siesta: 20 0.002105 0.011212 0.003680
siesta: 21 0.024320 -0.000825 0.028244
siesta: 22 -0.000336 -0.002851 0.011596
siesta: 23 -0.000443 0.001950 -0.000340
siesta: 24 0.008371 -0.004252 -0.008049
siesta: 25 0.001227 -0.003267 0.008236
siesta: 26 0.003615 -0.005274 0.007626
siesta: 27 0.000714 0.003063 -0.001581
siesta: 28 -0.006421 0.001551 0.002430
siesta: 29 0.006051 0.001236 0.009118
siesta: 30 -0.012464 0.002673 0.014742
siesta: 31 -0.003542 0.001221 -0.006740
siesta: 32 -0.006922 -0.000177 -0.004244
siesta: 33 -0.005279 0.001054 -0.001457
siesta: 34 0.006289 -0.004973 0.000161
siesta: 35 -0.012851 -0.002364 -0.013080
siesta: 36 0.012599 0.004524 0.000523
siesta: 37 0.014806 0.004873 0.006988
siesta: 38 -0.002928 -0.001344 0.006890
siesta: 39 -0.000786 -0.000945 -0.002643
siesta: 40 0.005342 0.001944 0.003066
siesta: 41 -0.003441 0.008633 -0.001613
siesta: 42 -0.003955 -0.001579 -0.006936
siesta: 43 0.003519 -0.000556 0.002675
siesta: 44 0.000948 0.008068 -0.004960
siesta: 45 0.003332 -0.006036 -0.010172
siesta: 46 -0.007619 0.003446 -0.008019
siesta: 47 -0.013881 -0.002496 0.003514
siesta: 48 0.001356 -0.015063 -0.000494
siesta: 49 -0.257577 -0.126698 0.517647
siesta: 50 -0.186559 -0.110366 0.278916
siesta: 51 -0.149742 -0.094003 0.186767
siesta: 52 -0.175419 -0.153522 0.292357
siesta: 53 -0.152268 -0.188989 0.169535
siesta: 54 -0.163361 -0.148541 0.288792
siesta: 55 0.325680 -0.091928 1.107100
siesta: 56 0.170566 -0.087098 0.589522
siesta: 57 0.291678 0.078802 0.606964
siesta: 58 0.189375 -0.056241 0.578050
siesta: 59 0.272035 -0.170424 0.554488
siesta: 60 0.301751 -0.073949 0.780766
siesta: 61 0.313456 -0.162588 0.110468
siesta: 62 0.089341 -0.067102 0.570667
siesta: 63 0.328654 -0.129568 0.083369
siesta: 64 0.075031 -0.042594 0.549811
siesta: 65 0.306143 -0.094449 0.078961
siesta: 66 0.079316 -0.077364 0.595749
siesta: 67 0.331238 -0.129305 0.116849
siesta: 68 0.085259 -0.077126 0.585680
siesta: 69 0.295443 -0.135424 0.133468
siesta: 70 0.070392 -0.067848 0.614001
siesta: 71 0.332736 -0.139377 0.135774
siesta: 72 0.065658 -0.092055 0.556000
siesta: 73 -0.727853 -0.133703 -1.080291
siesta: 74 -0.718907 -0.126375 -1.074458
siesta: 75 -0.675464 -0.128130 -1.091335
siesta: 76 -0.707572 -0.121803 -1.087680
siesta: 77 -0.697822 -0.125416 -1.100546
siesta: 78 -0.692396 -0.139290 -1.074896
siesta: 79 0.064393 -0.058536 -0.823841
siesta: 80 0.098921 0.039769 -0.871647
siesta: 81 0.066009 -0.057834 -0.827339
siesta: 82 0.058559 -0.073817 -0.808698
siesta: 83 0.065151 -0.061548 -0.800918
siesta: 84 0.011471 0.061400 -0.756583
siesta: 85 1.366002 -0.134379 0.430345
siesta: 86 -0.510079 -0.054176 -0.243633
siesta: 87 1.370025 -0.097040 0.433332
siesta: 88 -0.505293 -0.071689 -0.244463
siesta: 89 1.368140 -0.124957 0.428561
siesta: 90 -0.516838 -0.068334 -0.241010
siesta: 91 1.377090 -0.104241 0.423181
siesta: 92 -0.521279 -0.064419 -0.247297
siesta: 93 1.367281 -0.139801 0.431224
siesta: 94 -0.506161 -0.058525 -0.241037
siesta: 95 1.385995 -0.285642 0.418603
siesta: 96 -0.516325 -0.044826 -0.251070
siesta: 97 0.008597 0.002231 -0.009766
siesta: ----------------------------------------
siesta: Tot 4.223487 -4.637836 -0.137762
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.013039 -0.000186 0.000738
siesta: -0.000186 -0.018067 -0.000304
siesta: 0.000738 -0.000304 -0.008341
siesta: Cell volume = 3040.128000 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00014321 0.00014072 Ry/Bohr**3
siesta: 0.01314882 0.01292064 eV/Ang**3
siesta: 21.06696418 20.70137118 kBar
(Free)E+ p_basis*V_orbitals = -92190.409015
(Free)Eharris+ p_basis*V_orbitals = -92190.408738
siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.249214
siesta: Electric dipole (Debye) = 0.000000 0.000000 0.633439
Dipole moment in unit cell = 0.0000 0.0000 0.6334 D
Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e
* Maximum dynamic memory allocated : Node 0 = 908 MB
* Maximum memory occured during init_pulay_arrrays
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 91823.083 91823.083 100.00
timer: Setup 1 0.190 0.190 0.00
timer: bands 1 0.000 0.000 0.00
timer: writewave 2 25.438 50.876 0.06
timer: KSV_init 1 0.000 0.000 0.00
timer: IterMD 56 1629.385 91245.538 99.37
timer: hsparse 56 0.578 32.357 0.04
timer: overlap 56 0.256 14.313 0.02
timer: IterSCF 705 125.863 88733.727 96.64
timer: kinefsm 112 0.267 29.950 0.03
timer: nlefsm 112 1.733 194.115 0.21
timer: DHSCF 762 25.137 19154.282 20.86
timer: DHSCF1 1 0.111 0.111 0.00
timer: DHSCF2 56 13.246 741.796 0.81
timer: REORD 7736 0.005 40.463 0.04
timer: POISON 818 0.337 275.378 0.30
timer: DHSCF3 762 22.774 17353.442 18.90
timer: rhoofd 762 11.318 8624.577 9.39
timer: cellXC 762 1.872 1426.760 1.55
timer: vmat 761 9.095 6920.949 7.54
timer: MolMec 112 0.000 0.000 0.00
timer: diagon 705 101.457 71527.058 77.90
timer: c-eigval 3525 6.032 21262.201 23.16
timer: c-buildHS 3525 0.035 123.080 0.13
timer: cdiag 7060 7.181 50698.065 55.21
timer: cdiag1 7060 0.438 3089.200 3.36
timer: cdiag2 7060 1.396 9853.117 10.73
timer: cdiag3 7060 5.147 36338.098 39.57
timer: cdiag4 7060 0.200 1415.208 1.54
timer: c-eigvec 3530 8.392 29623.825 32.26
timer: c-buildD 3525 5.869 20688.034 22.53
timer: DHSCF4 56 18.634 1043.530 1.14
timer: dfscf 56 17.435 976.345 1.06
timer: overfsm 56 0.259 14.483 0.02
timer: pdos 1 512.812 512.812 0.56
timer: optical 1 0.000 0.000 0.00
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 84872.321 84872.321 100.00
elaps: Setup 1 0.263 0.263 0.00
elaps: bands 1 0.001 0.001 0.00
elaps: writewave 2 15.793 31.585 0.04
elaps: KSV_init 1 0.000 0.000 0.00
elaps: IterMD 56 1504.749 84265.926 99.29
elaps: hsparse 56 0.676 37.863 0.04
elaps: overlap 56 0.294 16.447 0.02
elaps: IterSCF 705 115.419 81370.112 95.87
elaps: kinefsm 112 0.309 34.575 0.04
elaps: nlefsm 112 2.004 224.392 0.26
elaps: DHSCF 762 29.204 22253.674 26.22
elaps: DHSCF1 1 0.111 0.111 0.00
elaps: DHSCF2 56 15.387 861.681 1.02
elaps: REORD 7736 0.006 46.408 0.05
elaps: POISON 818 0.388 317.767 0.37
elaps: DHSCF3 762 26.480 20178.102 23.77
elaps: rhoofd 762 13.187 10048.320 11.84
elaps: cellXC 762 2.172 1655.276 1.95
elaps: vmat 761 10.559 8035.191 9.47
elaps: MolMec 112 0.000 0.001 0.00
elaps: diagon 705 87.028 61354.528 72.29
elaps: c-eigval 3525 4.417 15568.981 18.34
elaps: c-buildHS 3525 0.040 141.870 0.17
elaps: cdiag 7060 5.284 37307.591 43.96
elaps: cdiag1 7060 0.169 1189.811 1.40
elaps: cdiag2 7060 0.595 4201.646 4.95
elaps: cdiag3 7060 4.447 31395.466 36.99
elaps: cdiag4 7060 0.073 517.726 0.61
elaps: c-eigvec 3530 6.227 21982.220 25.90
elaps: c-buildD 3525 6.760 23830.404 28.08
elaps: DHSCF4 56 21.354 1195.823 1.41
elaps: dfscf 56 19.997 1119.852 1.32
elaps: overfsm 56 0.303 16.969 0.02
elaps: pdos 1 558.563 558.563 0.66
elaps: optical 1 0.001 0.001 0.00
>> End of run: 5-SEP-2016 14:51:28