Siesta Version: siesta-3.2-pl-5
Architecture : intel11-bullxmpi
Compiler flags: mpif90 -w -O1 -mp
PARALLEL version
* Running on 12 nodes in parallel
>> Start of run: 25-MAY-2017 3:13:23
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel Al-subs-nuexp-zincblende222
NumberOfAtoms 64
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 8 O
2 30 Zn
3 13 Al
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeParameters
9.46815964 9.192388 9.192388 90.000000 90.000000 90.000000
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.000000130 0.000000160 0.000000290 2
0.249942360 0.249942330 0.000404940 2
0.000405180 0.249942330 0.249942310 2
0.249942350 0.000405070 0.249942350 2
0.125235780 0.125235660 0.125235750 1
0.375304560 0.375304490 0.125495090 1
0.375304550 0.125495080 0.375304520 1
0.125495030 0.375304570 0.375304570 1
-0.000000120 -0.000000170 0.500000090 2
0.250398530 0.250398520 0.498128560 2
-0.000405150 0.249942340 0.750057650 2
0.249942340 -0.000405230 0.750057670 2
0.126797580 0.126797540 0.624426580 1
0.386332960 0.386332840 0.613666970 1
0.375573630 0.126797470 0.873202560 1
0.126797480 0.375573420 0.873202390 1
0.500000010 -0.000000160 -0.000000130 2
0.750057670 0.249942380 -0.000404990 2
0.498128390 0.250398540 0.250398520 2
0.750057620 -0.000405240 0.249942330 2
0.624426050 0.126797440 0.126797510 1
0.873202560 0.375573640 0.126797480 1
0.873202540 0.126797520 0.375573080 1
0.613666990 0.386332850 0.386332850 1
0.500000080 0.000000210 0.499999940 2
0.749601580 0.250398580 0.501871430 2
0.501871660 0.250398580 0.749601470 2
0.750057690 0.000405530 0.750057710 2
0.624695420 0.125495300 0.624695360 1
0.874504950 0.375304590 0.624695450 1
0.874764540 0.125235660 0.874764420 1
0.624695460 0.375304550 0.874504860 1
-0.000000090 0.500000080 -0.000000110 2
0.249942370 0.750057650 -0.000405030 2
-0.000405230 0.750057630 0.249942330 2
0.250398510 0.498128400 0.250398520 2
0.126797490 0.624426190 0.126797580 1
0.375573440 0.873202620 0.126797580 1
0.386332950 0.613667000 0.386332880 1
0.126797580 0.873202490 0.375573100 1
0.000000170 0.500000090 0.499999980 2
0.250398590 0.749601600 0.501871410 2
0.000405550 0.750057680 0.750057700 2
0.250398600 0.501871660 0.749601460 2
0.125495320 0.624695410 0.624695320 1
0.375304650 0.874504950 0.624695390 1
0.375304610 0.624695450 0.874504840 1
0.125235610 0.874764490 0.874764450 1
0.500000020 0.500000060 0.000000220 2
0.750057660 0.750057680 0.000405310 2
0.501871580 0.749601530 0.250398640 2
0.749601530 0.501871630 0.250398650 2
0.624695300 0.624695360 0.125495360 1
0.874764490 0.874764470 0.125235680 1
0.874504930 0.624695490 0.375304620 1
0.624695420 0.874504880 0.375304650 1
0.749601460 0.749601470 0.498128710 2
0.498128440 0.749601440 0.749601350 2
0.749601460 0.498128460 0.749601400 2
0.613666740 0.613666760 0.613666770 1
0.873202480 0.873202430 0.624427070 1
0.873202420 0.624426950 0.873202370 1
0.624426840 0.873202370 0.873202360 1
0.499999920 0.499999880 0.499999900 3
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack # k points
2 0 0 0.000
0 2 0 0.000
0 0 2 0.000
%endblock kgrid_Monkhorst_Pack
%block PAO.Basis # Define Basis set
O 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.653 2.243
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.574 2.215
1.000 1.000
Zn 2 # Species label, number of l-shells
n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.847 5.072
1.000 1.000
n=3 2 2 # n, l, Nzeta
3.665 1.547
1.000 1.000
Al 2
n=3 0 2
5.81289 3.04130
1.00000 1.00000
n=3 1 2 P 1
6.44483 5.01313
1.00000 1.00000
%endblock PAO.Basis
MeshCutoff 250.0 Ry
MaxSCFIterations 300
DM.Tolerance 5.d-4
DM.NumberPulay 10
DM.MixingWeight 0.01
Diag.DivideAndConquer .false.
SolutionMethod diagon
XC.authors PBE # Echange-correlation
XC.functional GGA
###################################################
# Simulation Type
MD.TypeOfRun CG
MD.NumCGsteps 1000
MD.MaxCGDispl 0.1 Ang
MD.MaxForceTol 0.04 eV/Ang
MD.MaxStressTol 0.001000 GPa
MD.VariableCell .false.
SlabDipoleCorrection .true.
#########################################
# PRINT OUTPUT DATA
#########################################
LongOutput .true.
WriteKpoints .true.
WriteCoorXmol .true.
WriteCoorStep .true.
WriteCoorCerius .true.
DM.UseSaveDM .true.
WriteDenchar .true.
COOP.Write .true.
#########################################
# PRINT PROPERTIES
#########################################
SaveRho .true.
SaveDeltaRho .true.
SaveTotalPotential .true.
SaveElectrostaticPotential .true.
SaveIonicCharge .true.
SaveTotalCharge .true.
#########################################
# PRINT CHARGES
#########################################
WriteMullikenPop = 1
WriteHirshfeldPop .true.
WriteVoronoiPop .true.
Save-Bader-Charge .true.
#########################################
# PDOS data
#########################################
%block ProjectedDensityOfStates
-15.00 10.00 0.1 500 eV
%endblock ProjectedDensityOfStates
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name:
reinit: -----------------------------------------------------------------------
reinit: System Label: Al-subs-nuexp-zincblende222
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: O Atomic number: 8
Species number: 2 Label: Zn Atomic number: 30
Species number: 3 Label: Al Atomic number: 13
Ground state valence configuration: 2s02 2p04
Reading pseudopotential information in formatted form from O.psf
Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.14
2p( 4.00) rc: 1.14
3d( 0.00) rc: 1.14
4f( 0.00) rc: 1.14
Ground state valence configuration: 4s02 3d10
Reading pseudopotential information in formatted form from Zn.psf
Valence configuration for pseudopotential generation:
4s( 2.00) rc: 2.14
4p( 0.00) rc: 2.14
3d(10.00) rc: 2.14
4f( 0.00) rc: 2.14
Ground state valence configuration: 3s02 3p01
Reading pseudopotential information in formatted form from Al.psf
Pseudopotential generated from a relativistic atomic calculation
There are spin-orbit pseudopotentials available
Spin-orbit interaction is not included in this calculation
Valence configuration for pseudopotential generation:
3s( 2.00) rc: 2.28
3p( 1.00) rc: 2.28
3d( 0.00) rc: 2.28
4f( 0.00) rc: 2.28
For O, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For Zn, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
Warning: Empty PAO shell. l = 1
Will have a KB projector anyway...
For Al, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
===============================================================================
O Z= 8 Mass= 16.000 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 3.6530 2.2430
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 4.5740 2.2150
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for O (Z = 8)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 6.00000
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 1.1564
V l=1 = -2*Zval/r beyond r= 1.1564
V l=2 = -2*Zval/r beyond r= 1.1564
V l=3 = -2*Zval/r beyond r= 1.1564
All V_l potentials equal beyond r= 1.1278
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.1564
VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759
atom: Maximum radius for r*vlocal+2*Zval: 1.18566
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.343567 el= -1.757700 Ekb= 9.104731 kbcos= 0.329213
l= 1 rc= 1.343567 el= -0.664258 Ekb= -7.968978 kbcos= -0.392603
l= 2 rc= 1.541657 el= 0.002031 Ekb= -1.948684 kbcos= -0.003496
l= 3 rc= 1.641105 el= 0.003153 Ekb= -0.751098 kbcos= -0.000354
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
izeta = 1
lambda = 1.000000
rc = 3.652725
energy = -1.750303
kinetic = 1.589425
potential(screened) = -3.339728
potential(ionic) = -11.268746
izeta = 2
rmatch = 2.271458
splitnorm = 0.234409
energy = -1.302127
kinetic = 2.819214
potential(screened) = -4.121341
potential(ionic) = -12.815617
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
izeta = 1
lambda = 1.000000
rc = 4.574469
energy = -0.657900
kinetic = 4.835051
potential(screened) = -5.492951
potential(ionic) = -13.175958
izeta = 2
rmatch = 2.215368
splitnorm = 0.252799
energy = -0.122017
kinetic = 8.596159
potential(screened) = -8.718177
potential(ionic) = -17.641848
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 2p
izeta = 1
rc = 4.574469
energy = 2.147042
kinetic = 4.241155
potential(screened) = -2.094113
potential(ionic) = -8.132864
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
2s( 2.00)
2p( 4.00)
Vna: chval, zval: 6.00000 6.00000
Vna: Cut-off radius for the neutral-atom potential: 4.574469
atom: _________________________________________________________________________
===============================================================================
Zn Z= 30 Mass= 65.390 Charge= 0.17977+309
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=4
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 6.8470 5.0720
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=4
L=2 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 3.6650 1.5470
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for Zn (Z = 30)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 12.00000
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 3.0764
V l=1 = -2*Zval/r beyond r= 3.0764
V l=2 = -2*Zval/r beyond r= 3.0764
V l=3 = -2*Zval/r beyond r= 3.0764
All V_l potentials equal beyond r= 2.1144
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 3.0764
Using large-core scheme for Vlocal
atom: Estimated core radius 3.07645
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.35777
atom: Maximum radius for r*vlocal+2*Zval: 3.11515
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.195182 el= -0.428170 Ekb= 3.641528 kbcos= 0.209834
l= 1 rc= 2.195182 el= -0.085221 Ekb= 1.185033 kbcos= 0.193783
l= 2 rc= 2.167912 el= -0.776629 Ekb=-16.402020 kbcos= -0.773612
l= 3 rc= 2.195182 el= 0.003130 Ekb= -1.611899 kbcos= -0.007520
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 4s
izeta = 1
lambda = 1.000000
rc = 6.846865
energy = -0.421513
kinetic = 0.364327
potential(screened) = -0.785840
potential(ionic) = -10.198130
izeta = 2
rmatch = 5.072261
splitnorm = 0.250691
energy = -0.300715
kinetic = 0.698757
potential(screened) = -0.999473
potential(ionic) = -11.519293
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 3d
izeta = 1
lambda = 1.000000
rc = 3.664824
energy = -0.769709
kinetic = 11.344692
potential(screened) = -12.114401
potential(ionic) = -29.325261
izeta = 2
rmatch = 1.566353
splitnorm = 0.239282
energy = 0.782278
kinetic = 17.889091
potential(screened) = -17.106813
potential(ionic) = -35.977884
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 4s
izeta = 1
rc = 6.846865
energy = -0.028511
kinetic = 0.688555
potential(screened) = -0.717066
potential(ionic) = -9.212158
atom: Total number of Sankey-type orbitals: 15
atm_pop: Valence configuration (for local Pseudopot. screening):
4s( 2.00)
4p( 0.00)
3d(10.00)
Vna: chval, zval: 12.00000 12.00000
Vna: Cut-off radius for the neutral-atom potential: 6.846865
atom: _________________________________________________________________________
===============================================================================
Al Z= 13 Mass= 26.980 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 5.8129 3.0413
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=3
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 6.4448 5.0131
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
atom: Called for Al (Z = 13)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 Troullier-Martins
Total valence charge: 3.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
xc_check: Exchange-correlation functional:
xc_check: GGA Perdew, Burke & Ernzerhof 1996
V l=0 = -2*Zval/r beyond r= 2.4534
V l=1 = -2*Zval/r beyond r= 2.4229
V l=2 = -2*Zval/r beyond r= 2.4229
V l=3 = -2*Zval/r beyond r= 2.4229
All V_l potentials equal beyond r= 2.2478
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 2.4534
VLOCAL1: 99.0% of the norm of Vloc inside 8.591 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 19.579 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.67776
atom: Maximum radius for r*vlocal+2*Zval: 2.30474
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.677757 el= -0.569464 Ekb= 3.981824 kbcos= 0.292046
l= 1 rc= 2.745549 el= -0.199425 Ekb= 1.608990 kbcos= 0.255417
l= 2 rc= 2.886326 el= 0.001961 Ekb= -1.154048 kbcos= -0.055097
l= 3 rc= 3.111140 el= 0.003052 Ekb= -0.339449 kbcos= -0.007888
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 3s
izeta = 1
lambda = 1.000000
rc = 5.812541
energy = -0.554173
kinetic = 0.409002
potential(screened) = -0.963175
potential(ionic) = -2.405428
izeta = 2
rmatch = 3.034321
splitnorm = 0.891294
energy = 3.817364
kinetic = 4.676562
potential(screened) = -0.859199
potential(ionic) = -2.231100
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 3p
izeta = 1
lambda = 1.000000
rc = 6.423871
energy = -0.162864
kinetic = 0.675764
potential(screened) = -0.838628
potential(ionic) = -2.200402
izeta = 2
rmatch = 5.002874
splitnorm = 0.266355
energy = -0.011336
kinetic = 1.103145
potential(screened) = -1.114481
potential(ionic) = -2.589707
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 3p
izeta = 1
rc = 6.423871
energy = 0.396031
kinetic = 1.061177
potential(screened) = -0.665146
potential(ionic) = -1.955564
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
3s( 2.00)
3p( 1.00)
Vna: chval, zval: 3.00000 3.00000
Vna: Cut-off radius for the neutral-atom potential: 6.423871
comcore: Pseudo-core radius Rcore= 3.395648
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 30 Zn # Species index, atomic number, species label
3 13 Al # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
O 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
3.653 2.271
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.574 2.215
1.000 1.000
Zn 2 # Species label, number of l-shells
n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.847 5.072
1.000 1.000
n=3 2 2 # n, l, Nzeta
3.665 1.566
1.000 1.000
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: 0.00000 0.00000 0.00001 2 1
siesta: 4.47203 4.34177 0.00703 2 2
siesta: 0.00725 4.34177 4.34177 2 3
siesta: 4.47203 0.00704 4.34177 2 4
siesta: 2.24075 2.17548 2.17548 1 5
siesta: 6.71504 6.51945 2.17999 1 6
siesta: 6.71504 2.17999 6.51945 1 7
siesta: 2.24539 6.51945 6.51945 1 8
siesta: -0.00000 -0.00000 8.68555 2 9
siesta: 4.48019 4.34970 8.65304 2 10
siesta: -0.00725 4.34177 13.02933 2 11
siesta: 4.47203 -0.00704 13.02933 2 12
siesta: 2.26869 2.20261 10.84698 1 13
siesta: 6.91236 6.71103 10.66007 1 14
siesta: 6.71985 2.20261 15.16849 1 15
siesta: 2.26869 6.52412 15.16849 1 16
siesta: 8.94612 -0.00000 -0.00000 2 17
siesta: 13.42021 4.34177 -0.00704 2 18
siesta: 8.91263 4.34970 4.34970 2 19
siesta: 13.42021 -0.00704 4.34177 2 20
siesta: 11.17238 2.20261 2.20261 1 21
siesta: 15.62355 6.52413 2.20261 1 22
siesta: 15.62355 2.20261 6.52412 1 23
siesta: 10.97987 6.71103 6.71103 1 24
siesta: 8.94612 0.00000 8.68555 2 25
siesta: 13.41205 4.34970 8.71806 2 26
siesta: 8.97961 4.34970 13.02140 2 27
siesta: 13.42021 0.00704 13.02933 2 28
siesta: 11.17720 2.17999 10.85165 1 29
siesta: 15.64685 6.51945 10.85165 1 30
siesta: 15.65149 2.17548 15.19562 1 31
siesta: 11.17720 6.51945 15.19111 1 32
siesta: -0.00000 8.68555 -0.00000 2 33
siesta: 4.47203 13.02933 -0.00704 2 34
siesta: -0.00725 13.02933 4.34177 2 35
siesta: 4.48019 8.65304 4.34970 2 36
siesta: 2.26869 10.84697 2.20261 1 37
siesta: 6.71985 15.16849 2.20261 1 38
siesta: 6.91236 10.66007 6.71103 1 39
siesta: 2.26869 15.16849 6.52412 1 40
siesta: 0.00000 8.68555 8.68555 2 41
siesta: 4.48019 13.02141 8.71806 2 42
siesta: 0.00726 13.02933 13.02933 2 43
siesta: 4.48019 8.71806 13.02140 2 44
siesta: 2.24539 10.85165 10.85165 1 45
siesta: 6.71504 15.19112 10.85165 1 46
siesta: 6.71504 10.85165 15.19111 1 47
siesta: 2.24075 15.19562 15.19562 1 48
siesta: 8.94612 8.68555 0.00000 2 49
siesta: 13.42021 13.02933 0.00704 2 50
siesta: 8.97960 13.02141 4.34970 2 51
siesta: 13.41205 8.71806 4.34970 2 52
siesta: 11.17720 10.85165 2.17999 1 53
siesta: 15.65149 15.19562 2.17548 1 54
siesta: 15.64685 10.85165 6.51946 1 55
siesta: 11.17720 15.19111 6.51946 1 56
siesta: 13.41205 13.02140 8.65304 2 57
siesta: 8.91263 13.02140 13.02140 2 58
siesta: 13.41205 8.65304 13.02140 2 59
siesta: 10.97987 10.66007 10.66007 1 60
siesta: 15.62354 15.16849 10.84699 1 61
siesta: 15.62354 10.84698 15.16849 1 62
siesta: 11.17239 15.16849 15.16849 1 63
siesta: 8.94612 8.68555 8.68555 3 64
siesta: System type = bulk
initatomlists: Number of atoms, orbitals, and projectors: 64 894 1024
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Non-Collinear-spin run = F
redata: SpinPolarized (Up/Down) run = F
redata: Number of spin components = 1
redata: Long output = T
redata: Number of Atomic Species = 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: 567.000000
Total ionic charge: 567.000000
* ProcessorY, Blocksize: 3 24
k-point displ. along 1 input, could be: 0.00 0.50
k-point displ. along 2 input, could be: 0.00 0.50
k-point displ. along 3 input, could be: 0.00 0.50
Kpoints in: 8 . Kpoints trimmed: 8
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 0.000000 0.000000 0.000000 0.125000
siesta: 2 0.175584 0.000000 0.000000 0.125000
siesta: 3 0.000000 0.180852 0.000000 0.125000
siesta: 4 0.175584 0.180852 0.000000 0.125000
siesta: 5 0.000000 0.000000 0.180852 0.125000
siesta: 6 0.175584 0.000000 0.180852 0.125000
siesta: 7 0.000000 0.180852 0.180852 0.125000
siesta: 8 0.175584 0.180852 0.180852 0.125000
siesta: k-grid: Number of k-points = 8
siesta: k-grid: Cutoff (effective) = 9.192 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 2 0 0 0.000
siesta: k-grid: 0 2 0 0.000
siesta: k-grid: 0 0 2 0.000
Naive supercell factors: 3 3 3
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
* Maximum dynamic memory allocated = 3 MB
siesta: ==============================
Begin CG move = 0
==============================
outcoor: Atomic coordinates (fractional):
0.00000013 0.00000016 0.00000029 2 1 Zn
0.24994236 0.24994233 0.00040494 2 2 Zn
0.00040518 0.24994233 0.24994231 2 3 Zn
0.24994235 0.00040507 0.24994235 2 4 Zn
0.12523578 0.12523566 0.12523575 1 5 O
0.37530456 0.37530449 0.12549509 1 6 O
0.37530455 0.12549508 0.37530452 1 7 O
0.12549503 0.37530457 0.37530457 1 8 O
-0.00000012 -0.00000017 0.50000009 2 9 Zn
0.25039853 0.25039852 0.49812856 2 10 Zn
-0.00040515 0.24994234 0.75005765 2 11 Zn
0.24994234 -0.00040523 0.75005767 2 12 Zn
0.12679758 0.12679754 0.62442658 1 13 O
0.38633296 0.38633284 0.61366697 1 14 O
0.37557363 0.12679747 0.87320256 1 15 O
0.12679748 0.37557342 0.87320239 1 16 O
0.50000001 -0.00000016 -0.00000013 2 17 Zn
0.75005767 0.24994238 -0.00040499 2 18 Zn
0.49812839 0.25039854 0.25039852 2 19 Zn
0.75005762 -0.00040524 0.24994233 2 20 Zn
0.62442605 0.12679744 0.12679751 1 21 O
0.87320256 0.37557364 0.12679748 1 22 O
0.87320254 0.12679752 0.37557308 1 23 O
0.61366699 0.38633285 0.38633285 1 24 O
0.50000008 0.00000021 0.49999994 2 25 Zn
0.74960158 0.25039858 0.50187143 2 26 Zn
0.50187166 0.25039858 0.74960147 2 27 Zn
0.75005769 0.00040553 0.75005771 2 28 Zn
0.62469542 0.12549530 0.62469536 1 29 O
0.87450495 0.37530459 0.62469545 1 30 O
0.87476454 0.12523566 0.87476442 1 31 O
0.62469546 0.37530455 0.87450486 1 32 O
-0.00000009 0.50000008 -0.00000011 2 33 Zn
0.24994237 0.75005765 -0.00040503 2 34 Zn
-0.00040523 0.75005763 0.24994233 2 35 Zn
0.25039851 0.49812840 0.25039852 2 36 Zn
0.12679749 0.62442619 0.12679758 1 37 O
0.37557344 0.87320262 0.12679758 1 38 O
0.38633295 0.61366700 0.38633288 1 39 O
0.12679758 0.87320249 0.37557310 1 40 O
0.00000017 0.50000009 0.49999998 2 41 Zn
0.25039859 0.74960160 0.50187141 2 42 Zn
0.00040555 0.75005768 0.75005770 2 43 Zn
0.25039860 0.50187166 0.74960146 2 44 Zn
0.12549532 0.62469541 0.62469532 1 45 O
0.37530465 0.87450495 0.62469539 1 46 O
0.37530461 0.62469545 0.87450484 1 47 O
0.12523561 0.87476449 0.87476445 1 48 O
0.50000002 0.50000006 0.00000022 2 49 Zn
0.75005766 0.75005768 0.00040531 2 50 Zn
0.50187158 0.74960153 0.25039864 2 51 Zn
0.74960153 0.50187163 0.25039865 2 52 Zn
0.62469530 0.62469536 0.12549536 1 53 O
0.87476449 0.87476447 0.12523568 1 54 O
0.87450493 0.62469549 0.37530462 1 55 O
0.62469542 0.87450488 0.37530465 1 56 O
0.74960146 0.74960147 0.49812871 2 57 Zn
0.49812844 0.74960144 0.74960135 2 58 Zn
0.74960146 0.49812846 0.74960140 2 59 Zn
0.61366674 0.61366676 0.61366677 1 60 O
0.87320248 0.87320243 0.62442707 1 61 O
0.87320242 0.62442695 0.87320237 1 62 O
0.62442684 0.87320237 0.87320236 1 63 O
0.49999992 0.49999988 0.49999990 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 96 x 90 x 90 = 777600
InitMesh: Mesh cutoff (required, used) = 250.000 264.929 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 = 76 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -6174.194161
siesta: Eions = 70769.615775
siesta: Ena = 5953.680636
siesta: Ekin = 57982.740268
siesta: Enl = -43147.932153
siesta: DEna = -0.001517
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -10050.700440
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -60096.885763
siesta: Etot = -60031.828980
siesta: FreeEng = -60031.828980
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60096.8858 -60031.8290 -60031.8290 1.8589 -4.2571
timer: Routine,Calls,Time,% = IterSCF 1 350.355 86.81
elaps: Routine,Calls,Wall,% = IterSCF 1 30.166 86.96
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
siesta: 2 -60231.4879 -59972.3953 -59972.4187 0.7907 -0.5666
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
siesta: 3 -60064.9121 -60033.1534 -60033.1666 0.7504 -2.8848
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
siesta: 4 -60061.9756 -60034.5932 -60034.6122 0.8276 -2.9810
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
siesta: 5 -60058.6021 -60035.6465 -60035.6660 0.2645 -3.8635
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
siesta: 6 -60054.1076 -60035.8840 -60035.9052 0.1837 -3.6408
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
siesta: 7 -60053.7080 -60036.6852 -60036.7065 0.1545 -3.5968
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
siesta: 8 -60053.3311 -60042.8941 -60042.9155 0.0682 -3.5284
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
siesta: 9 -60053.3038 -60043.5955 -60043.6173 0.0639 -3.5229
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
siesta: 10 -60053.1694 -60048.4797 -60048.5015 0.0126 -3.4632
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
siesta: 11 -60053.1694 -60048.5519 -60048.5733 0.0123 -3.4632
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
siesta: 12 -60053.1690 -60051.5105 -60051.5319 0.0042 -3.4638
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
siesta: 13 -60053.1685 -60052.7495 -60052.7709 0.0010 -3.4636
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
siesta: 14 -60053.1681 -60052.9141 -60052.9355 0.0011 -3.4640
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
siesta: 15 -60053.1680 -60053.0380 -60053.0595 0.0006 -3.4640
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
siesta: 16 -60053.1683 -60053.1363 -60053.1577 0.0004 -3.4637
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
siesta: E_KS(eV) = -60053.1510
siesta: E_KS - E_eggbox = -60053.1510
siesta: Atomic forces (eV/Ang):
1 0.000011 0.000020 0.000029
2 -0.000549 0.005266 -0.017931
3 -0.039023 0.007253 0.007236
4 -0.000542 -0.017908 0.005265
5 -0.016736 0.021768 0.021745
6 0.025465 0.005066 0.029114
7 0.025470 0.029130 0.005077
8 0.005810 -0.010936 -0.010920
9 -0.000008 -0.000013 0.000002
10 0.060141 -0.007598 -0.091243
11 0.039044 0.007242 -0.007243
12 -0.000542 0.017907 -0.005265
13 -0.003683 0.007863 -0.002959
14 0.112496 0.033678 -0.033640
15 0.037191 0.010459 -0.010460
16 -0.003663 0.002906 -0.007856
17 -0.000000 -0.000030 -0.000015
18 0.000542 0.005250 0.017936
19 0.030617 -0.030832 -0.030823
20 0.000525 0.017909 0.005254
21 -0.037179 0.010450 0.010436
22 0.003656 0.002872 0.007879
23 0.003647 0.007853 0.002927
24 -0.112502 0.033685 0.033675
25 0.000001 0.000017 -0.000006
26 -0.060123 -0.007601 0.091225
27 -0.030642 -0.030834 0.030834
28 0.000549 -0.017877 -0.005265
29 -0.025460 0.029097 -0.005095
30 -0.005809 -0.010921 0.010896
31 0.016711 0.021771 -0.021740
32 -0.025464 0.005080 -0.029084
33 -0.000011 0.000009 -0.000025
34 -0.000553 -0.005265 0.017932
35 0.039044 -0.007244 0.007229
36 0.060141 -0.091249 -0.007592
37 -0.003695 -0.002889 0.007857
38 0.037190 -0.010390 0.010433
39 0.112503 -0.033643 0.033670
40 -0.003673 -0.007867 0.002931
41 0.000012 0.000007 0.000002
42 0.060152 0.007599 0.091223
43 -0.039008 -0.007245 -0.007239
44 0.060153 0.091237 0.007599
45 0.005817 0.010931 0.010933
46 0.025474 -0.029122 -0.005088
47 0.025479 -0.005084 -0.029100
48 -0.016699 -0.021757 -0.021742
49 -0.000000 -0.000005 0.000015
50 0.000549 -0.005269 -0.017895
51 -0.030644 0.030832 -0.030835
52 -0.060134 0.091238 -0.007602
53 -0.025466 -0.005082 0.029083
54 0.016717 -0.021757 0.021772
55 -0.005813 0.010914 -0.010897
56 -0.025450 -0.029115 0.005078
57 -0.060137 0.007602 -0.091213
58 0.030645 0.030839 0.030835
59 -0.060142 -0.091229 0.007605
60 -0.112494 -0.033662 -0.033659
61 0.003654 -0.007860 -0.002942
62 0.003675 -0.002915 -0.007870
63 -0.037221 -0.010450 -0.010456
64 -0.000012 -0.000017 -0.000023
----------------------------------------
Tot 0.000002 0.000082 0.000003
----------------------------------------
Max 0.112503
Res 0.032402 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.112503 constrained
Stress-tensor-Voigt (kbar): -34.29 -44.21 -44.21 -0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60032.7461
Target enthalpy (eV/cell) -60053.1724
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.806 1.858 -0.043 1.755 1.755 1.747 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
6 6.809 1.856 -0.042 1.758 1.755 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
7 6.809 1.856 -0.042 1.755 1.758 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
8 6.809 1.856 -0.042 1.758 1.758 1.747 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
13 6.801 1.858 -0.041 1.751 1.757 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.784 1.821 -0.027 1.748 1.748 1.743 -0.092 -0.092 -0.092
0.005 0.005 0.006 0.005 0.006
15 6.801 1.858 -0.041 1.751 1.751 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.801 1.858 -0.041 1.757 1.751 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
21 6.801 1.858 -0.041 1.751 1.751 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.801 1.858 -0.041 1.757 1.751 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
23 6.801 1.858 -0.041 1.751 1.757 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.784 1.821 -0.027 1.748 1.748 1.743 -0.092 -0.092 -0.092
0.005 0.005 0.006 0.005 0.006
29 6.809 1.856 -0.042 1.755 1.758 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
30 6.809 1.856 -0.042 1.758 1.758 1.747 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
31 6.806 1.858 -0.043 1.755 1.755 1.747 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
32 6.809 1.856 -0.042 1.758 1.755 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
37 6.801 1.858 -0.041 1.757 1.751 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
38 6.801 1.858 -0.041 1.751 1.751 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.784 1.821 -0.027 1.748 1.748 1.743 -0.092 -0.092 -0.092
0.005 0.005 0.006 0.005 0.006
40 6.801 1.858 -0.041 1.751 1.757 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.809 1.856 -0.042 1.758 1.758 1.747 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
46 6.809 1.856 -0.042 1.755 1.758 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
47 6.809 1.856 -0.042 1.758 1.755 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
48 6.806 1.858 -0.043 1.755 1.755 1.747 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
53 6.809 1.856 -0.042 1.758 1.755 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
54 6.806 1.858 -0.043 1.755 1.755 1.747 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
55 6.809 1.856 -0.042 1.758 1.758 1.747 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
56 6.809 1.856 -0.042 1.755 1.758 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
60 6.784 1.821 -0.027 1.748 1.748 1.743 -0.092 -0.092 -0.092
0.005 0.005 0.006 0.005 0.006
61 6.801 1.858 -0.041 1.751 1.757 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.801 1.858 -0.041 1.757 1.751 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
63 6.801 1.858 -0.041 1.751 1.751 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.205 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.227 0.232
2 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
3 11.206 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
9 11.214 0.417 0.196 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.228 0.224 0.233
10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.005 0.006 0.005 0.225 0.222 0.230
11 11.206 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
17 11.214 0.416 0.197 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.228 0.229
18 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
19 11.191 0.387 0.216 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
25 11.198 0.393 0.206 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.226 0.231
26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.005 0.006 0.005 0.225 0.222 0.230
27 11.191 0.387 0.216 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
33 11.214 0.417 0.196 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.224 0.228 0.233
34 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
35 11.206 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.197 0.393 0.206 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.226 0.226 0.233
42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.005 0.006 0.005 0.225 0.222 0.230
43 11.206 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.198 0.393 0.206 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.226 0.229 0.231
50 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
51 11.191 0.387 0.216 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.005 0.006 0.005 0.225 0.222 0.230
58 11.191 0.387 0.216 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.107 0.516 0.031 0.203 0.203 0.211 0.098 0.098 0.098
0.134 0.130 0.124 0.134 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 87 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.00000039 0.00000064 0.00000098 2 1 Zn
0.24992946 0.25006993 -0.00002953 2 2 Zn
-0.00051281 0.25011806 0.25011764 2 3 Zn
0.24992960 -0.00002883 0.25006991 2 4 Zn
0.12484209 0.12576308 0.12576264 1 5 O
0.37590361 0.37542725 0.12620051 1 6 O
0.37590372 0.12620090 0.37542754 1 7 O
0.12563170 0.37503958 0.37503997 1 8 O
-0.00000031 -0.00000048 0.50000014 2 9 Zn
0.25181330 0.25021442 0.49591775 2 10 Zn
0.00051332 0.25011781 0.74988216 2 11 Zn
0.24992960 0.00002864 0.74993009 2 12 Zn
0.12671095 0.12698806 0.62435489 1 13 O
0.38897933 0.38714886 0.61285187 1 14 O
0.37644852 0.12705089 0.87294911 1 15 O
0.12671131 0.37564383 0.87301205 1 16 O
0.50000001 -0.00000089 -0.00000051 2 17 Zn
0.75007041 0.25006959 0.00002960 2 18 Zn
0.49884862 0.24965150 0.24965169 2 19 Zn
0.75006996 0.00002868 0.25006962 2 20 Zn
0.62355145 0.12705065 0.12705038 1 21 O
0.87328856 0.37564323 0.12698839 1 22 O
0.87328833 0.12698780 0.37564400 1 23 O
0.61102048 0.38714902 0.38714878 1 24 O
0.50000010 0.00000061 0.49999979 2 25 Zn
0.74818725 0.25021440 0.50408179 2 26 Zn
0.50115083 0.24965148 0.75034856 2 27 Zn
0.75007060 -0.00002763 0.74993015 2 28 Zn
0.62409649 0.12620031 0.62457192 1 29 O
0.87436830 0.37503998 0.62495947 1 30 O
0.87515765 0.12576317 0.87423766 1 31 O
0.62409645 0.37542764 0.87380017 1 32 O
-0.00000036 0.50000030 -0.00000071 2 33 Zn
0.24992935 0.74993009 0.00002945 2 34 Zn
0.00051324 0.74988211 0.25011749 2 35 Zn
0.25181327 0.49591744 0.25021456 2 36 Zn
0.12671058 0.62435619 0.12698796 1 37 O
0.37644830 0.87295087 0.12705037 1 38 O
0.38897947 0.61285184 0.38714869 1 39 O
0.12671117 0.87301188 0.37564412 1 40 O
0.00000046 0.50000025 0.50000003 2 41 Zn
0.25181360 0.74978571 0.50408173 2 42 Zn
-0.00051207 0.74988214 0.74988230 2 43 Zn
0.25181365 0.50408230 0.74978558 2 44 Zn
0.12563215 0.62496026 0.62496022 1 45 O
0.37590389 0.87379933 0.62457210 1 46 O
0.37590397 0.62457227 0.87379976 1 47 O
0.12484279 0.87423731 0.87423766 1 48 O
0.50000001 0.49999995 0.00000058 2 49 Zn
0.75007056 0.74993000 -0.00002829 2 50 Zn
0.50115070 0.75034857 0.24965151 2 51 Zn
0.74818693 0.50408231 0.25021447 2 52 Zn
0.62409624 0.62457223 0.12620004 1 53 O
0.87515774 0.87423730 0.12576321 1 54 O
0.87436819 0.62495993 0.37504058 1 55 O
0.62409673 0.87379943 0.37542769 1 56 O
0.74818680 0.74978566 0.49591863 2 57 Zn
0.49884932 0.75034865 0.75034848 2 58 Zn
0.74818666 0.49591799 0.74978567 2 59 Zn
0.61102042 0.61285114 0.61285123 1 60 O
0.87328844 0.87301199 0.62435578 1 61 O
0.87328887 0.62435632 0.87301169 1 62 O
0.62355125 0.87294917 0.87294900 1 63 O
0.49999964 0.49999947 0.49999935 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
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 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.1689 -60053.2235 -60053.2449 0.0357 -3.4717
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
siesta: 2 -60053.1963 -60053.1226 -60053.1418 0.0226 -3.4624
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
siesta: 3 -60053.1524 -60053.1813 -60053.2029 0.0065 -3.4655
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
siesta: 4 -60053.1525 -60053.1735 -60053.1945 0.0055 -3.4654
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
siesta: 5 -60053.1506 -60053.1478 -60053.1689 0.0031 -3.4675
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
siesta: 6 -60053.1489 -60053.1448 -60053.1653 0.0025 -3.4672
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
siesta: 7 -60053.1487 -60053.1447 -60053.1652 0.0010 -3.4676
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
siesta: 8 -60053.1486 -60053.1466 -60053.1670 0.0005 -3.4675
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
siesta: E_KS(eV) = -60053.1466
siesta: Atomic forces (eV/Ang):
1 -0.000004 0.000130 0.000164
2 -0.016362 0.002256 -0.011759
3 -0.066659 -0.008993 -0.008888
4 -0.016414 -0.011670 0.002305
5 0.059592 -0.030376 -0.030334
6 0.051818 -0.096921 -0.168630
7 0.051841 -0.168685 -0.096925
8 -0.026938 0.029890 0.029857
9 -0.000050 -0.000034 -0.000027
10 0.001064 0.120772 0.193644
11 0.066631 -0.008939 0.008904
12 -0.016376 0.011716 -0.002325
13 0.118098 0.034644 -0.091913
14 -0.304745 -0.193627 0.193535
15 -0.104005 -0.080170 0.080131
16 0.118100 0.091977 -0.034661
17 0.000023 -0.000095 -0.000167
18 0.016352 0.002313 0.011773
19 0.011878 0.198145 0.198114
20 0.016343 0.011713 0.002315
21 0.103929 -0.080141 -0.080072
22 -0.118080 0.092045 0.034586
23 -0.118070 0.034658 0.091879
24 0.304746 -0.193681 -0.193666
25 0.000014 0.000007 -0.000032
26 -0.001058 0.120773 -0.193599
27 -0.011772 0.198185 -0.198169
28 0.016150 -0.012023 -0.002432
29 -0.051909 -0.168563 0.096984
30 0.026952 0.029864 -0.029779
31 -0.059529 -0.030384 0.030473
32 -0.051862 -0.096957 0.168539
33 -0.000058 -0.000017 -0.000036
34 -0.016345 -0.002292 0.011768
35 0.066601 0.008937 -0.008840
36 0.001028 0.193663 0.120739
37 0.118173 -0.092035 0.034649
38 -0.103960 0.079943 -0.080050
39 -0.304761 0.193557 -0.193637
40 0.118138 -0.034644 0.091886
41 0.000031 0.000024 0.000008
42 0.001067 -0.120769 -0.193579
43 -0.066615 0.008980 0.008919
44 0.001078 -0.193623 -0.120748
45 -0.026936 -0.029898 -0.029912
46 0.051866 0.168700 0.096954
47 0.051847 0.096968 0.168636
48 0.059533 0.030371 0.030487
49 -0.000012 -0.000033 0.000022
50 0.016142 -0.002399 -0.012083
51 -0.011835 -0.198108 0.198134
52 -0.001043 -0.193608 0.120774
53 -0.051883 0.096976 -0.168534
54 -0.059536 0.030399 -0.030429
55 0.026956 -0.029824 0.029799
56 -0.051935 0.168635 -0.096955
57 -0.001092 -0.120804 0.193559
58 0.011820 -0.198226 -0.198200
59 -0.001080 0.193563 -0.120802
60 0.304698 0.193584 0.193568
61 -0.118057 -0.034658 -0.091784
62 -0.118105 -0.091903 -0.034639
63 0.104113 0.080134 0.080128
64 0.000028 0.000093 0.000121
----------------------------------------
Tot -0.000441 -0.000484 -0.000250
----------------------------------------
Max 0.304761
Res 0.103668 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.304761 constrained
Stress-tensor-Voigt (kbar): -36.29 -45.91 -45.91 -0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60031.8450
Target enthalpy (eV/cell) -60053.1671
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.803 1.859 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
6 6.812 1.856 -0.042 1.759 1.756 1.751 -0.102 -0.101 -0.101
0.005 0.006 0.009 0.005 0.009
7 6.812 1.856 -0.042 1.756 1.759 1.751 -0.101 -0.102 -0.101
0.005 0.006 0.009 0.005 0.009
8 6.810 1.856 -0.042 1.760 1.760 1.745 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
13 6.799 1.858 -0.041 1.751 1.755 1.741 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.789 1.820 -0.027 1.750 1.750 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.803 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
16 6.799 1.858 -0.041 1.755 1.751 1.741 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
21 6.803 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
22 6.799 1.858 -0.041 1.755 1.751 1.741 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
23 6.799 1.858 -0.041 1.751 1.755 1.741 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.789 1.820 -0.027 1.750 1.750 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.812 1.856 -0.042 1.756 1.759 1.751 -0.101 -0.102 -0.101
0.005 0.006 0.009 0.005 0.009
30 6.810 1.856 -0.042 1.760 1.760 1.745 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
31 6.803 1.859 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
32 6.812 1.856 -0.042 1.759 1.756 1.751 -0.102 -0.101 -0.101
0.005 0.006 0.009 0.005 0.009
37 6.799 1.858 -0.041 1.755 1.751 1.741 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
38 6.803 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
39 6.789 1.820 -0.027 1.750 1.750 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.799 1.858 -0.041 1.751 1.755 1.741 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.810 1.856 -0.042 1.760 1.760 1.745 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
46 6.812 1.856 -0.042 1.756 1.759 1.751 -0.101 -0.102 -0.101
0.005 0.006 0.009 0.005 0.009
47 6.812 1.856 -0.042 1.759 1.756 1.751 -0.102 -0.101 -0.101
0.005 0.006 0.009 0.005 0.009
48 6.803 1.859 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
53 6.812 1.856 -0.042 1.759 1.756 1.751 -0.102 -0.101 -0.101
0.005 0.006 0.009 0.005 0.009
54 6.803 1.859 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
55 6.810 1.856 -0.042 1.760 1.760 1.745 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
56 6.812 1.856 -0.042 1.756 1.759 1.751 -0.101 -0.102 -0.101
0.005 0.006 0.009 0.005 0.009
60 6.789 1.820 -0.027 1.750 1.750 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.799 1.858 -0.041 1.751 1.755 1.741 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.799 1.858 -0.041 1.755 1.751 1.741 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
63 6.803 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.211 0.410 0.200 1.974 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.227 0.227 0.232
2 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.203 0.398 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
9 11.214 0.418 0.196 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.228 0.224 0.233
10 11.192 0.390 0.214 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.007 0.006 0.225 0.222 0.230
11 11.203 0.398 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
17 11.212 0.413 0.199 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.228 0.229
18 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.185 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
25 11.197 0.391 0.208 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.226 0.230
26 11.192 0.390 0.214 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.007 0.006 0.225 0.222 0.230
27 11.185 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
33 11.214 0.418 0.196 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.224 0.228 0.233
34 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.203 0.398 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.192 0.390 0.214 1.973 1.974 1.981 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.195 0.395 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.225 0.225 0.232
42 11.192 0.390 0.214 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.007 0.006 0.225 0.222 0.230
43 11.203 0.398 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.192 0.390 0.214 1.973 1.974 1.981 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.197 0.391 0.208 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.226 0.228 0.230
50 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.185 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.192 0.390 0.214 1.973 1.974 1.981 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.390 0.214 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.007 0.006 0.225 0.222 0.230
58 11.185 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.192 0.390 0.214 1.973 1.974 1.981 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.081 0.485 0.034 0.201 0.201 0.211 0.097 0.097 0.095
0.136 0.132 0.128 0.136 0.130
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 89 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.00000021 0.00000031 0.00000051 2 1 Zn
0.24993830 0.24998245 0.00026834 2 2 Zn
0.00011655 0.24999758 0.24999744 2 3 Zn
0.24993834 0.00026864 0.24998246 2 4 Zn
0.12511200 0.12540149 0.12540141 1 5 O
0.37549291 0.37534309 0.12571689 1 6 O
0.37549294 0.12571700 0.37534320 1 7 O
0.12553800 0.37522125 0.37522138 1 8 O
-0.00000018 -0.00000027 0.50000011 2 9 Zn
0.25084336 0.25034064 0.49743344 2 10 Zn
-0.00011637 0.24999751 0.75000247 2 11 Zn
0.24993833 -0.00026881 0.75001756 2 12 Zn
0.12677034 0.12685744 0.62440404 1 13 O
0.38716503 0.38658941 0.61341069 1 14 O
0.37584871 0.12687715 0.87312287 1 15 O
0.12677039 0.37559556 0.87314254 1 16 O
0.50000001 -0.00000039 -0.00000025 2 17 Zn
0.75006168 0.24998238 -0.00026835 2 18 Zn
0.49835484 0.25016366 0.25016370 2 19 Zn
0.75006150 -0.00026881 0.24998235 2 20 Zn
0.62415106 0.12687705 0.12687702 1 21 O
0.87322960 0.37559552 0.12685751 1 22 O
0.87322951 0.12685735 0.37559538 1 23 O
0.61283488 0.38658947 0.38658939 1 24 O
0.50000009 0.00000034 0.49999989 2 25 Zn
0.74915689 0.25034067 0.50256641 2 26 Zn
0.50164502 0.25016368 0.74983637 2 27 Zn
0.75006175 0.00026934 0.75001760 2 28 Zn
0.62450710 0.12571697 0.62465655 1 29 O
0.87446199 0.37522139 0.62477846 1 30 O
0.87488814 0.12540152 0.87459880 1 31 O
0.62450712 0.37534325 0.87428329 1 32 O
-0.00000017 0.50000015 -0.00000030 2 33 Zn
0.24993828 0.75001754 -0.00026842 2 34 Zn
-0.00011645 0.75000244 0.24999740 2 35 Zn
0.25084334 0.49743324 0.25034068 2 36 Zn
0.12677016 0.62440418 0.12685744 1 37 O
0.37584851 0.87312347 0.12687706 1 38 O
0.38716506 0.61341070 0.38658939 1 39 O
0.12677041 0.87314256 0.37559543 1 40 O
0.00000026 0.50000014 0.50000000 2 41 Zn
0.25084349 0.74965949 0.50256637 2 42 Zn
0.00011703 0.75000249 0.75000255 2 43 Zn
0.25084352 0.50256673 0.74965935 2 44 Zn
0.12553834 0.62477868 0.62477861 1 45 O
0.37549306 0.87428309 0.62465663 1 46 O
0.37549306 0.62465672 0.87428315 1 47 O
0.12511210 0.87459874 0.87459882 1 48 O
0.50000002 0.50000002 0.00000033 2 49 Zn
0.75006172 0.75001754 0.00026898 2 50 Zn
0.50164492 0.74983641 0.25016373 2 51 Zn
0.74915675 0.50256671 0.25034074 2 52 Zn
0.62450694 0.62465665 0.12571692 1 53 O
0.87488814 0.87459872 0.12540155 1 54 O
0.87446194 0.62477864 0.37522160 1 55 O
0.62450718 0.87428307 0.37534334 1 56 O
0.74915667 0.74965938 0.49743382 2 57 Zn
0.49835510 0.74983638 0.74983626 2 58 Zn
0.74915662 0.49743345 0.74965934 2 59 Zn
0.61283469 0.61341031 0.61341035 1 60 O
0.87322951 0.87314255 0.62440465 1 61 O
0.87322960 0.62440474 0.87314242 1 62 O
0.62415154 0.87312276 0.87312270 1 63 O
0.49999983 0.49999975 0.49999973 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
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 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.1855 -60053.1023 -60053.1228 0.0254 -3.4629
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
siesta: 2 -60053.2031 -60053.1631 -60053.1846 0.0167 -3.4703
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
siesta: 3 -60053.1784 -60053.1369 -60053.1565 0.0054 -3.4657
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
siesta: 4 -60053.1778 -60053.1377 -60053.1586 0.0057 -3.4654
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
siesta: 5 -60053.1776 -60053.1668 -60053.1878 0.0018 -3.4647
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
siesta: 6 -60053.1767 -60053.1736 -60053.1948 0.0010 -3.4645
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
siesta: 7 -60053.1768 -60053.1748 -60053.1960 0.0007 -3.4646
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
siesta: 8 -60053.1767 -60053.1758 -60053.1971 0.0003 -3.4647
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
siesta: E_KS(eV) = -60053.1759
siesta: Atomic forces (eV/Ang):
1 0.000007 0.000022 0.000035
2 -0.002981 0.002108 -0.014389
3 -0.050114 0.007629 0.007653
4 -0.003001 -0.014348 0.002116
5 0.005878 0.006312 0.006309
6 0.032670 -0.026773 -0.029840
7 0.032685 -0.029856 -0.026786
8 -0.004065 0.000458 0.000457
9 -0.000029 -0.000021 -0.000001
10 0.049455 0.024493 -0.029536
11 0.050113 0.007639 -0.007656
12 -0.002983 0.014359 -0.002132
13 0.034937 0.016704 -0.031918
14 -0.004892 -0.034900 0.034881
15 -0.005079 -0.017394 0.017392
16 0.034948 0.031913 -0.016696
17 0.000014 -0.000023 -0.000032
18 0.002976 0.002116 0.014396
19 0.023777 0.030083 0.030069
20 0.002965 0.014359 0.002122
21 0.005061 -0.017373 -0.017377
22 -0.034919 0.031916 0.016683
23 -0.034907 0.016717 0.031887
24 0.004895 -0.034932 -0.034919
25 0.000009 0.000016 -0.000019
26 -0.049436 0.024495 0.029533
27 -0.023749 0.030090 -0.030085
28 0.003003 -0.014318 -0.002112
29 -0.032697 -0.029849 0.026754
30 0.004058 0.000444 -0.000443
31 -0.005881 0.006273 -0.006259
32 -0.032704 -0.026770 0.029841
33 -0.000029 0.000006 -0.000026
34 -0.002981 -0.002122 0.014393
35 0.050099 -0.007649 0.007663
36 0.049442 -0.029540 0.024484
37 0.034973 -0.031952 0.016721
38 -0.005046 0.017301 -0.017395
39 -0.004903 0.034886 -0.034907
40 0.034939 -0.016706 0.031899
41 0.000012 0.000010 0.000004
42 0.049463 -0.024498 0.029533
43 -0.050087 -0.007634 -0.007656
44 0.049462 0.029537 -0.024482
45 -0.004074 -0.000447 -0.000467
46 0.032701 0.029868 0.026796
47 0.032696 0.026799 0.029849
48 0.005884 -0.006286 -0.006278
49 -0.000004 -0.000010 0.000014
50 0.002995 -0.002107 -0.014350
51 -0.023769 -0.030077 0.030075
52 -0.049439 0.029544 0.024490
53 -0.032700 0.026779 -0.029849
54 -0.005894 -0.006270 0.006256
55 0.004068 -0.000429 0.000441
56 -0.032712 0.029845 -0.026779
57 -0.049465 -0.024504 -0.029531
58 0.023770 -0.030103 -0.030089
59 -0.049456 -0.029540 -0.024502
60 0.004869 0.034879 0.034880
61 -0.034913 -0.016711 -0.031854
62 -0.034936 -0.031909 -0.016702
63 0.005084 0.017410 0.017413
64 -0.000001 0.000015 0.000023
----------------------------------------
Tot 0.000060 -0.000024 -0.000005
----------------------------------------
Max 0.050114
Res 0.023667 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.050114 constrained
Stress-tensor-Voigt (kbar): -34.74 -44.74 -44.74 -0.00 -0.00 0.00
(Free)E + p*V (eV/cell) -60032.5206
Target enthalpy (eV/cell) -60053.1971
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.805 1.859 -0.042 1.755 1.755 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
6 6.810 1.856 -0.042 1.758 1.756 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
7 6.810 1.856 -0.042 1.756 1.758 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
8 6.809 1.856 -0.042 1.758 1.758 1.746 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
13 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.786 1.820 -0.027 1.749 1.749 1.744 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
21 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
23 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.786 1.820 -0.027 1.749 1.749 1.744 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.810 1.856 -0.042 1.756 1.758 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
30 6.809 1.856 -0.042 1.758 1.758 1.746 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
31 6.805 1.859 -0.042 1.755 1.755 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
32 6.810 1.856 -0.042 1.758 1.756 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
37 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
38 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.786 1.820 -0.027 1.749 1.749 1.744 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.809 1.856 -0.042 1.758 1.758 1.746 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
46 6.810 1.856 -0.042 1.756 1.758 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
47 6.810 1.856 -0.042 1.758 1.756 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
48 6.805 1.859 -0.042 1.755 1.755 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
53 6.810 1.856 -0.042 1.758 1.756 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
54 6.805 1.859 -0.042 1.755 1.755 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
55 6.809 1.856 -0.042 1.758 1.758 1.746 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
56 6.810 1.856 -0.042 1.756 1.758 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
60 6.786 1.820 -0.027 1.749 1.749 1.744 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
63 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.207 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.227 0.232
2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.205 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
9 11.214 0.418 0.196 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.228 0.224 0.233
10 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.005 0.006 0.005 0.225 0.222 0.230
11 11.205 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
17 11.213 0.415 0.198 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.228 0.229
18 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.189 0.383 0.218 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
25 11.198 0.392 0.207 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.226 0.231
26 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.005 0.006 0.005 0.225 0.222 0.230
27 11.189 0.383 0.218 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
33 11.214 0.418 0.196 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.224 0.228 0.233
34 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.205 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.197 0.394 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.226 0.226 0.233
42 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.005 0.006 0.005 0.225 0.222 0.230
43 11.205 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.198 0.392 0.207 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.226 0.229 0.231
50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.189 0.383 0.218 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.005 0.006 0.005 0.225 0.222 0.230
58 11.189 0.383 0.218 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.099 0.506 0.032 0.203 0.203 0.211 0.098 0.098 0.097
0.135 0.131 0.125 0.135 0.127
mulliken: Qtot = 567.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0074
* Maximum dynamic memory allocated = 90 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.00000030 0.00000056 0.00000090 2 1 Zn
0.24991181 0.25001663 0.00009000 2 2 Zn
-0.00041707 0.25008526 0.25008527 2 3 Zn
0.24991171 0.00009073 0.25001670 2 4 Zn
0.12511143 0.12552215 0.12552198 1 5 O
0.37584086 0.37512854 0.12554939 1 6 O
0.37584103 0.12554941 0.37512858 1 7 O
0.12552131 0.37519181 0.37519197 1 8 O
-0.00000045 -0.00000048 0.50000011 2 9 Zn
0.25143405 0.25052787 0.49690122 2 10 Zn
0.00041730 0.25008524 0.74991460 2 11 Zn
0.24991185 -0.00009080 0.74998317 2 12 Zn
0.12705083 0.12702494 0.62412081 1 13 O
0.38745757 0.38639238 0.61360767 1 14 O
0.37591656 0.12675964 0.87324036 1 15 O
0.12705102 0.37587859 0.87297513 1 16 O
0.50000012 -0.00000068 -0.00000057 2 17 Zn
0.75008810 0.25001658 -0.00008994 2 18 Zn
0.49864388 0.25032800 0.25032795 2 19 Zn
0.75008778 -0.00009079 0.25001662 2 20 Zn
0.62408311 0.12675970 0.12675959 1 21 O
0.87294919 0.37587848 0.12702487 1 22 O
0.87294918 0.12702493 0.37587825 1 23 O
0.61254234 0.38639218 0.38639218 1 24 O
0.50000016 0.00000053 0.49999971 2 25 Zn
0.74856640 0.25052790 0.50309855 2 26 Zn
0.50135613 0.25032807 0.74967202 2 27 Zn
0.75008842 0.00009177 0.74998339 2 28 Zn
0.62415894 0.12554934 0.62487083 1 29 O
0.87447862 0.37519188 0.62480791 1 30 O
0.87488860 0.12552186 0.87447868 1 31 O
0.62415890 0.37512878 0.87445089 1 32 O
-0.00000045 0.50000023 -0.00000060 2 33 Zn
0.24991177 0.74998324 -0.00009005 2 34 Zn
0.00041710 0.74991463 0.25008530 2 35 Zn
0.25143392 0.49690096 0.25052785 2 36 Zn
0.12705092 0.62412086 0.12702507 1 37 O
0.37591663 0.87324039 0.12675947 1 38 O
0.38745753 0.61360772 0.38639227 1 39 O
0.12705094 0.87297503 0.37587841 1 40 O
0.00000040 0.50000025 0.50000004 2 41 Zn
0.25143429 0.74947222 0.50309851 2 42 Zn
-0.00041631 0.74991479 0.74991469 2 43 Zn
0.25143430 0.50309893 0.74947222 2 44 Zn
0.12552160 0.62480820 0.62480797 1 45 O
0.37584129 0.87445080 0.62487130 1 46 O
0.37584126 0.62487143 0.87445077 1 47 O
0.12511169 0.87447833 0.87447853 1 48 O
0.49999998 0.49999992 0.00000050 2 49 Zn
0.75008833 0.74998335 0.00009108 2 50 Zn
0.50135587 0.74967213 0.25032799 2 51 Zn
0.74856621 0.50309898 0.25052793 2 52 Zn
0.62415875 0.62487120 0.12554926 1 53 O
0.87488851 0.87447845 0.12552174 1 54 O
0.87447864 0.62480826 0.37519213 1 55 O
0.62415893 0.87445061 0.37512878 1 56 O
0.74856590 0.74947207 0.49690173 2 57 Zn
0.49864416 0.74967189 0.74967188 2 58 Zn
0.74856592 0.49690123 0.74947206 2 59 Zn
0.61254196 0.61360722 0.61360727 1 60 O
0.87294914 0.87297500 0.62412202 1 61 O
0.87294910 0.62412172 0.87297492 1 62 O
0.62408365 0.87324043 0.87324038 1 63 O
0.49999979 0.49999983 0.49999985 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
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 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.1855 -60053.1859 -60053.2071 0.0039 -3.4638
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
siesta: 2 -60053.1888 -60053.1824 -60053.2039 0.0047 -3.4653
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
siesta: 3 -60053.1847 -60053.1852 -60053.2064 0.0016 -3.4644
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
siesta: 4 -60053.1845 -60053.1849 -60053.2062 0.0011 -3.4644
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
siesta: 5 -60053.1847 -60053.1845 -60053.2059 0.0006 -3.4643
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
siesta: 6 -60053.1846 -60053.1844 -60053.2057 0.0002 -3.4643
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
siesta: E_KS(eV) = -60053.1844
siesta: Atomic forces (eV/Ang):
1 0.000022 0.000143 0.000164
2 -0.008931 -0.003351 -0.019344
3 -0.061875 -0.010751 -0.010760
4 -0.009095 -0.019141 -0.003378
5 -0.006614 0.007234 0.007209
6 0.019260 -0.028626 -0.022926
7 0.019252 -0.022945 -0.028633
8 -0.001289 0.001071 0.001077
9 -0.000036 -0.000042 -0.000003
10 0.031213 -0.004134 0.001303
11 0.061882 -0.010775 0.010776
12 -0.009110 0.019152 0.003369
13 0.041068 0.015604 -0.044617
14 -0.022363 0.008436 -0.008455
15 -0.016465 -0.002460 0.002440
16 0.041050 0.044647 -0.015680
17 0.000007 -0.000034 -0.000046
18 0.008922 -0.003334 0.019359
19 0.028340 -0.024343 -0.024348
20 0.009073 0.019151 -0.003360
21 0.016428 -0.002511 -0.002480
22 -0.041067 0.044668 0.015640
23 -0.041074 0.015589 0.044648
24 0.022382 0.008475 0.008468
25 0.000001 0.000022 -0.000032
26 -0.031199 -0.004136 -0.001325
27 -0.028325 -0.024348 0.024340
28 0.009107 -0.019139 0.003337
29 -0.019275 -0.022902 0.028641
30 0.001308 0.001089 -0.001067
31 0.006655 0.007240 -0.007205
32 -0.019252 -0.028644 0.022911
33 -0.000027 0.000011 -0.000045
34 -0.008943 0.003340 0.019356
35 0.061872 0.010773 -0.010794
36 0.031203 0.001298 -0.004127
37 0.041040 -0.044639 0.015619
38 -0.016471 0.002457 -0.002438
39 -0.022354 -0.008489 0.008445
40 0.041061 -0.015631 0.044632
41 0.000017 0.000016 0.000000
42 0.031217 0.004140 -0.001304
43 -0.061830 0.010775 0.010798
44 0.031197 -0.001304 0.004131
45 -0.001253 -0.001106 -0.001121
46 0.019254 0.022941 0.028609
47 0.019237 0.028617 0.022928
48 -0.006624 -0.007196 -0.007206
49 -0.000020 -0.000011 0.000034
50 0.009106 0.003373 -0.019138
51 -0.028343 0.024328 -0.024335
52 -0.031208 -0.001316 -0.004140
53 -0.019257 0.028619 -0.022880
54 0.006655 -0.007229 0.007231
55 0.001284 -0.001074 0.001083
56 -0.019262 0.022918 -0.028624
57 -0.031226 0.004150 0.001314
58 0.028363 0.024358 0.024354
59 -0.031218 0.001310 0.004139
60 0.022390 -0.008449 -0.008438
61 -0.041090 -0.015621 -0.044641
62 -0.041092 -0.044626 -0.015660
63 0.016510 0.002418 0.002405
64 -0.000003 -0.000023 -0.000041
----------------------------------------
Tot 0.000188 0.000032 0.000171
----------------------------------------
Max 0.061882
Res 0.021073 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.061882 constrained
Stress-tensor-Voigt (kbar): -34.89 -44.77 -44.77 -0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60032.4930
Target enthalpy (eV/cell) -60053.2058
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.804 1.859 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
6 6.810 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
7 6.810 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
8 6.809 1.856 -0.042 1.759 1.759 1.745 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
13 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.786 1.821 -0.027 1.748 1.748 1.745 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
21 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
23 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.786 1.821 -0.027 1.748 1.748 1.745 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.810 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
30 6.809 1.856 -0.042 1.759 1.759 1.745 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
31 6.804 1.859 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
32 6.810 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
37 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
38 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.786 1.821 -0.027 1.748 1.748 1.745 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.809 1.856 -0.042 1.759 1.759 1.745 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
46 6.810 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
47 6.810 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
48 6.804 1.859 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
53 6.810 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
54 6.804 1.859 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
55 6.809 1.856 -0.042 1.759 1.759 1.745 -0.101 -0.101 -0.100
0.005 0.006 0.009 0.005 0.009
56 6.810 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
60 6.786 1.821 -0.027 1.748 1.748 1.745 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
63 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
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 0.407 0.201 1.974 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.227 0.227 0.232
2 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
3 11.205 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
9 11.214 0.419 0.195 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.228 0.224 0.233
10 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.005 0.006 0.005 0.225 0.222 0.230
11 11.205 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
17 11.210 0.412 0.199 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.228 0.229
18 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
19 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
25 11.196 0.390 0.208 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.226 0.231
26 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.005 0.006 0.005 0.225 0.222 0.230
27 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
33 11.214 0.419 0.195 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.224 0.228 0.233
34 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
35 11.205 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.196 0.395 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.225 0.225 0.233
42 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.005 0.006 0.005 0.225 0.222 0.230
43 11.205 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.196 0.390 0.208 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.226 0.229 0.231
50 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
51 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.005 0.006 0.005 0.225 0.222 0.230
58 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.103 0.508 0.032 0.203 0.203 0.211 0.098 0.098 0.097
0.135 0.131 0.126 0.135 0.127
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 91 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.00000045 0.00000095 0.00000152 2 1 Zn
0.24986942 0.25007132 -0.00019534 2 2 Zn
-0.00127086 0.25022554 0.25022580 2 3 Zn
0.24986910 -0.00019394 0.25007150 2 4 Zn
0.12511052 0.12571521 0.12571489 1 5 O
0.37639757 0.37478528 0.12528139 1 6 O
0.37639797 0.12528128 0.37478519 1 7 O
0.12549461 0.37514470 0.37514492 1 8 O
-0.00000088 -0.00000083 0.50000011 2 9 Zn
0.25237917 0.25082744 0.49604967 2 10 Zn
0.00127117 0.25022560 0.74977400 2 11 Zn
0.24986947 0.00019401 0.74992816 2 12 Zn
0.12749961 0.12729294 0.62366764 1 13 O
0.38792564 0.38607713 0.61392284 1 14 O
0.37602511 0.12657162 0.87342833 1 15 O
0.12750004 0.37633143 0.87270727 1 16 O
0.50000030 -0.00000114 -0.00000108 2 17 Zn
0.75013038 0.25007131 0.00019552 2 18 Zn
0.49910634 0.25059095 0.25059075 2 19 Zn
0.75012983 0.00019404 0.25007144 2 20 Zn
0.62397438 0.12657194 0.12657170 1 21 O
0.87250053 0.37633121 0.12729266 1 22 O
0.87250064 0.12729306 0.37633085 1 23 O
0.61207428 0.38607651 0.38607665 1 24 O
0.50000028 0.00000083 0.49999942 2 25 Zn
0.74762163 0.25082747 0.50394997 2 26 Zn
0.50089392 0.25059109 0.74940905 2 27 Zn
0.75013110 -0.00019234 0.74992866 2 28 Zn
0.62360189 0.12528114 0.62521369 1 29 O
0.87450524 0.37514465 0.62485502 1 30 O
0.87488935 0.12571440 0.87428649 1 31 O
0.62360174 0.37478563 0.87471904 1 32 O
-0.00000089 0.50000036 -0.00000107 2 33 Zn
0.24986936 0.74992836 0.00019535 2 34 Zn
0.00127078 0.74977412 0.25022593 2 35 Zn
0.25237886 0.49604933 0.25082732 2 36 Zn
0.12750012 0.62366756 0.12729327 1 37 O
0.37602561 0.87342747 0.12657132 1 38 O
0.38792548 0.61392294 0.38607688 1 39 O
0.12749978 0.87270698 0.37633118 1 40 O
0.00000063 0.50000041 0.50000010 2 41 Zn
0.25237956 0.74917260 0.50394991 2 42 Zn
-0.00126967 0.74977449 0.74977410 2 43 Zn
0.25237956 0.50395046 0.74917281 2 44 Zn
0.12549480 0.62485544 0.62485494 1 45 O
0.37639845 0.87471915 0.62521477 1 46 O
0.37639838 0.62521497 0.87471896 1 47 O
0.12511104 0.87428568 0.87428607 1 48 O
0.49999992 0.49999977 0.00000077 2 49 Zn
0.75013090 0.74992866 -0.00019356 2 50 Zn
0.50089338 0.74940927 0.25059081 2 51 Zn
0.74762135 0.50395062 0.25082743 2 52 Zn
0.62360163 0.62521448 0.12528099 1 53 O
0.87488911 0.87428603 0.12571406 1 54 O
0.87450536 0.62485566 0.37514498 1 55 O
0.62360174 0.87471867 0.37478549 1 56 O
0.74762068 0.74917237 0.49605039 2 57 Zn
0.49910667 0.74940870 0.74940887 2 58 Zn
0.74762079 0.49604969 0.74917241 2 59 Zn
0.61207360 0.61392226 0.61392234 1 60 O
0.87250055 0.87270692 0.62366981 1 61 O
0.87250031 0.62366888 0.87270691 1 62 O
0.62397504 0.87342871 0.87342868 1 63 O
0.49999973 0.49999995 0.50000005 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
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 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.1893 -60053.1914 -60053.2128 0.0129 -3.4635
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
siesta: 2 -60053.1972 -60053.1813 -60053.2030 0.0075 -3.4655
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
siesta: 3 -60053.1880 -60053.1873 -60053.2087 0.0054 -3.4646
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
siesta: 4 -60053.1874 -60053.1865 -60053.2080 0.0036 -3.4645
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
siesta: 5 -60053.1870 -60053.1853 -60053.2068 0.0014 -3.4641
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
siesta: 6 -60053.1864 -60053.1854 -60053.2069 0.0003 -3.4641
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
siesta: E_KS(eV) = -60053.1854
siesta: Atomic forces (eV/Ang):
1 0.000045 0.000160 0.000208
2 -0.011117 -0.015472 -0.029567
3 -0.035767 -0.026384 -0.026456
4 -0.011110 -0.029523 -0.015529
5 -0.025528 0.008907 0.008893
6 -0.003169 -0.031655 -0.013684
7 -0.003200 -0.013675 -0.031642
8 0.004673 -0.000022 -0.000035
9 -0.000051 -0.000074 -0.000008
10 -0.013897 -0.064248 0.070998
11 0.035717 -0.026524 0.026559
12 -0.011161 0.029503 0.015518
13 0.048998 0.009822 -0.064202
14 -0.051393 0.084055 -0.084050
15 -0.033767 0.021199 -0.021249
16 0.048996 0.064295 -0.009899
17 -0.000008 -0.000148 -0.000138
18 0.011124 -0.015431 0.029602
19 0.024556 -0.115439 -0.115445
20 0.011108 0.029515 -0.015460
21 0.033724 0.021123 0.021199
22 -0.049035 0.064299 0.009901
23 -0.049068 0.009787 0.064243
24 0.051382 0.084126 0.084114
25 -0.000019 0.000131 -0.000156
26 0.013895 -0.064260 -0.071024
27 -0.024563 -0.115486 0.115444
28 0.011153 -0.029396 0.015476
29 0.003208 -0.013599 0.031704
30 -0.004660 0.000001 0.000052
31 0.025669 0.009030 -0.008960
32 0.003228 -0.031670 0.013645
33 -0.000028 0.000080 -0.000134
34 -0.011167 0.015468 0.029585
35 0.035724 0.026531 -0.026593
36 -0.013902 0.070998 -0.064209
37 0.048906 -0.064220 0.009803
38 -0.033845 -0.021050 0.021292
39 -0.051351 -0.084092 0.084083
40 0.049057 -0.009843 0.064259
41 0.000020 0.000020 0.000001
42 -0.013877 0.064310 -0.070940
43 -0.035709 0.026459 0.026546
44 -0.013891 -0.070985 0.064237
45 0.004764 0.000023 0.000062
46 -0.003149 0.013634 0.031592
47 -0.003182 0.031612 0.013669
48 -0.025629 -0.008902 -0.008890
49 -0.000046 -0.000027 0.000054
50 0.011150 0.015450 -0.029507
51 -0.024584 0.115394 -0.115417
52 0.013897 -0.071033 -0.064257
53 0.003212 0.031657 -0.013626
54 0.025675 -0.008991 0.009020
55 -0.004702 0.000004 -0.000026
56 0.003204 0.013640 -0.031615
57 0.013910 0.064321 0.070968
58 0.024629 0.115525 0.115487
59 0.013912 0.070966 0.064284
60 0.051426 -0.084042 -0.084043
61 -0.049100 -0.009852 -0.064277
62 -0.049052 -0.064234 -0.009877
63 0.033854 -0.021291 -0.021348
64 -0.000010 -0.000085 -0.000143
----------------------------------------
Tot 0.000080 0.000392 0.000092
----------------------------------------
Max 0.115525
Res 0.042440 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.115525 constrained
Stress-tensor-Voigt (kbar): -34.87 -44.71 -44.71 -0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60032.5199
Target enthalpy (eV/cell) -60053.2070
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.803 1.858 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
6 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
7 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
8 6.808 1.857 -0.042 1.760 1.760 1.742 -0.101 -0.101 -0.099
0.005 0.006 0.008 0.005 0.009
13 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.803 1.858 -0.042 1.752 1.752 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
21 6.803 1.858 -0.042 1.752 1.752 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
23 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
30 6.808 1.857 -0.042 1.760 1.760 1.742 -0.101 -0.101 -0.099
0.005 0.006 0.008 0.005 0.009
31 6.803 1.858 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
32 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
37 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
38 6.803 1.858 -0.042 1.752 1.752 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.808 1.857 -0.042 1.760 1.760 1.742 -0.101 -0.101 -0.099
0.005 0.006 0.008 0.005 0.009
46 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
47 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
48 6.803 1.858 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
53 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
54 6.803 1.858 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
55 6.808 1.857 -0.042 1.760 1.760 1.742 -0.101 -0.101 -0.099
0.005 0.006 0.008 0.005 0.009
56 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
60 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
63 6.803 1.858 -0.042 1.752 1.752 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.212 0.411 0.199 1.974 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.228 0.228 0.232
2 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
3 11.206 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
9 11.215 0.422 0.194 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.228 0.223 0.233
10 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.206 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
17 11.206 0.407 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.228 0.229
18 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
19 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
25 11.194 0.386 0.210 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.004 0.006 0.004 0.229 0.226 0.230
26 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
33 11.215 0.422 0.194 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.223 0.228 0.233
34 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
35 11.206 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.196 0.395 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.225 0.225 0.233
42 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.206 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.194 0.386 0.210 1.973 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.226 0.229 0.230
50 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
51 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.110 0.510 0.032 0.202 0.202 0.212 0.099 0.099 0.097
0.136 0.132 0.126 0.136 0.128
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 91 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.00000039 0.00000080 0.00000128 2 1 Zn
0.24988531 0.25005083 -0.00008841 2 2 Zn
-0.00095090 0.25017297 0.25017313 2 3 Zn
0.24988506 -0.00008726 0.25005096 2 4 Zn
0.12511086 0.12564286 0.12564259 1 5 O
0.37618894 0.37491392 0.12538182 1 6 O
0.37618925 0.12538176 0.37491387 1 7 O
0.12550461 0.37516235 0.37516255 1 8 O
-0.00000072 -0.00000070 0.50000011 2 9 Zn
0.25202498 0.25071517 0.49636879 2 10 Zn
0.00095118 0.25017300 0.74982669 2 11 Zn
0.24988535 0.00008728 0.74994878 2 12 Zn
0.12733142 0.12719251 0.62383747 1 13 O
0.38775023 0.38619527 0.61380473 1 14 O
0.37598443 0.12664208 0.87335789 1 15 O
0.12733177 0.37616173 0.87280765 1 16 O
0.50000023 -0.00000097 -0.00000089 2 17 Zn
0.75011453 0.25005080 0.00008855 2 18 Zn
0.49893303 0.25049241 0.25049227 2 19 Zn
0.75011407 0.00008730 0.25005089 2 20 Zn
0.62401513 0.12664231 0.12664211 1 21 O
0.87266866 0.37616154 0.12719231 1 22 O
0.87266873 0.12719258 0.37616124 1 23 O
0.61224969 0.38619481 0.38619490 1 24 O
0.50000024 0.00000072 0.49999953 2 25 Zn
0.74797568 0.25071521 0.50363089 2 26 Zn
0.50106713 0.25049252 0.74950760 2 27 Zn
0.75011511 -0.00008587 0.74994917 2 28 Zn
0.62381065 0.12538165 0.62508521 1 29 O
0.87449527 0.37516235 0.62483737 1 30 O
0.87488907 0.12564225 0.87435851 1 31 O
0.62381053 0.37491423 0.87461855 1 32 O
-0.00000072 0.50000032 -0.00000089 2 33 Zn
0.24988526 0.74994893 0.00008840 2 34 Zn
0.00095087 0.74982677 0.25017323 2 35 Zn
0.25202474 0.49636848 0.25071509 2 36 Zn
0.12733178 0.62383743 0.12719276 1 37 O
0.37598477 0.87335736 0.12664183 1 38 O
0.38775012 0.61380481 0.38619507 1 39 O
0.12733158 0.87280743 0.37616151 1 40 O
0.00000054 0.50000035 0.50000008 2 41 Zn
0.25202532 0.74928488 0.50363085 2 42 Zn
-0.00094987 0.74982707 0.74982679 2 43 Zn
0.25202532 0.50363135 0.74928502 2 44 Zn
0.12550484 0.62483774 0.62483733 1 45 O
0.37618966 0.87461858 0.62508606 1 46 O
0.37618960 0.62508623 0.87461845 1 47 O
0.12511129 0.87435788 0.87435819 1 48 O
0.49999994 0.49999982 0.00000067 2 49 Zn
0.75011494 0.74994916 -0.00008689 2 50 Zn
0.50106670 0.74950778 0.25049232 2 51 Zn
0.74797544 0.50363147 0.25071519 2 52 Zn
0.62381041 0.62508583 0.12538153 1 53 O
0.87488889 0.87435814 0.12564199 1 54 O
0.87449535 0.62483790 0.37516265 1 55 O
0.62381055 0.87461821 0.37491414 1 56 O
0.74797491 0.74928468 0.49636943 2 57 Zn
0.49893334 0.74950733 0.74950743 2 58 Zn
0.74797498 0.49636881 0.74928470 2 59 Zn
0.61224912 0.61380420 0.61380427 1 60 O
0.87266866 0.87280738 0.62383928 1 61 O
0.87266849 0.62383859 0.87280735 1 62 O
0.62401574 0.87335815 0.87335811 1 63 O
0.49999975 0.49999990 0.49999998 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
New_DM. Step: 6
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.1879 -60053.1834 -60053.2050 0.0022 -3.4643
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
siesta: 2 -60053.1892 -60053.1869 -60053.2084 0.0025 -3.4636
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
siesta: 3 -60053.1877 -60053.1855 -60053.2071 0.0011 -3.4640
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
siesta: 4 -60053.1875 -60053.1861 -60053.2077 0.0004 -3.4641
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
siesta: E_KS(eV) = -60053.1868
siesta: Atomic forces (eV/Ang):
1 0.000036 0.000154 0.000192
2 -0.012099 -0.012116 -0.025373
3 -0.049878 -0.020307 -0.020351
4 -0.012058 -0.025316 -0.012166
5 -0.018505 0.008501 0.008487
6 0.005173 -0.031972 -0.016757
7 0.005155 -0.016727 -0.031943
8 0.006372 -0.000058 -0.000049
9 -0.000051 -0.000062 -0.000005
10 0.013366 -0.039462 0.032470
11 0.049895 -0.020366 0.020387
12 -0.012130 0.025297 0.012132
13 0.048081 0.010689 -0.056107
14 -0.038984 0.055410 -0.055424
15 -0.027920 0.011449 -0.011477
16 0.048065 0.056160 -0.010759
17 -0.000001 -0.000136 -0.000135
18 0.012089 -0.012101 0.025390
19 0.020184 -0.088634 -0.088638
20 0.012069 0.025304 -0.012118
21 0.027876 0.011451 0.011501
22 -0.048101 0.056199 0.010729
23 -0.048106 0.010653 0.056145
24 0.038957 0.055493 0.055465
25 -0.000012 0.000033 -0.000044
26 -0.013388 -0.039482 -0.032482
27 -0.020186 -0.088665 0.088639
28 0.011805 -0.025627 0.012330
29 -0.005171 -0.016551 0.031946
30 -0.006337 -0.000009 0.000054
31 0.018596 0.008579 -0.008526
32 -0.005144 -0.031955 0.016700
33 -0.000025 0.000017 -0.000058
34 -0.012135 0.012108 0.025382
35 0.049892 0.020370 -0.020417
36 0.013365 0.032449 -0.039420
37 0.047998 -0.056143 0.010668
38 -0.027952 -0.011409 0.011568
39 -0.038962 -0.055454 0.055447
40 0.048064 -0.010695 0.056118
41 0.000018 0.000017 0.000006
42 0.013380 0.039480 -0.032455
43 -0.049813 0.020359 0.020421
44 0.013358 -0.032461 0.039439
45 0.006417 0.000019 0.000054
46 0.005192 0.016691 0.031899
47 0.005147 0.031909 0.016724
48 -0.018574 -0.008484 -0.008470
49 -0.000037 -0.000018 0.000044
50 0.012071 0.012136 -0.025305
51 -0.020200 0.088604 -0.088620
52 -0.013397 -0.032474 -0.039469
53 -0.005114 0.031957 -0.016652
54 0.018578 -0.008554 0.008577
55 -0.006383 0.000043 -0.000014
56 -0.005167 0.016687 -0.031913
57 -0.013379 0.039499 0.032476
58 0.020248 0.088698 0.088667
59 -0.013370 0.032472 0.039471
60 0.039003 -0.055427 -0.055412
61 -0.048137 -0.010702 -0.056141
62 -0.048126 -0.056122 -0.010737
63 0.027998 -0.011517 -0.011545
64 -0.000007 -0.000060 -0.000102
----------------------------------------
Tot -0.000402 -0.000177 0.000448
----------------------------------------
Max 0.088698
Res 0.032257 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.088698 constrained
Stress-tensor-Voigt (kbar): -34.97 -44.94 -44.94 0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60032.4264
Target enthalpy (eV/cell) -60053.2084
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.803 1.858 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
6 6.811 1.856 -0.042 1.759 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
7 6.811 1.856 -0.042 1.755 1.759 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
8 6.809 1.857 -0.042 1.760 1.760 1.743 -0.101 -0.101 -0.099
0.005 0.006 0.008 0.005 0.009
13 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.787 1.821 -0.027 1.748 1.748 1.746 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.802 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
21 6.802 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
23 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.787 1.821 -0.027 1.748 1.748 1.746 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.811 1.856 -0.042 1.755 1.759 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
30 6.809 1.857 -0.042 1.760 1.760 1.743 -0.101 -0.101 -0.099
0.005 0.006 0.008 0.005 0.009
31 6.803 1.858 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
32 6.811 1.856 -0.042 1.759 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
37 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
38 6.802 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.787 1.821 -0.027 1.748 1.748 1.746 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.809 1.857 -0.042 1.760 1.760 1.743 -0.101 -0.101 -0.099
0.005 0.006 0.008 0.005 0.009
46 6.811 1.856 -0.042 1.755 1.759 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
47 6.811 1.856 -0.042 1.759 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
48 6.803 1.858 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
53 6.811 1.856 -0.042 1.759 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
54 6.803 1.858 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
55 6.809 1.857 -0.042 1.760 1.760 1.743 -0.101 -0.101 -0.099
0.005 0.006 0.008 0.005 0.009
56 6.811 1.856 -0.042 1.755 1.759 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
60 6.787 1.821 -0.027 1.748 1.748 1.746 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
63 6.802 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.210 0.409 0.200 1.974 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.228 0.228 0.232
2 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
3 11.206 0.403 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
9 11.215 0.421 0.194 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.228 0.223 0.233
10 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.206 0.403 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
17 11.208 0.409 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.228 0.229
18 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
19 11.187 0.378 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
25 11.195 0.387 0.210 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.229 0.226 0.231
26 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.187 0.378 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.229 0.227 0.232
33 11.215 0.421 0.194 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.223 0.228 0.233
34 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
35 11.206 0.403 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.197 0.395 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.225 0.225 0.233
42 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.206 0.403 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.195 0.387 0.210 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.226 0.229 0.231
50 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
51 11.187 0.378 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.187 0.378 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.106 0.509 0.032 0.202 0.202 0.212 0.098 0.098 0.097
0.136 0.132 0.126 0.136 0.127
mulliken: Qtot = 567.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0149
* Maximum dynamic memory allocated = 91 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
0.00000082 0.00000242 0.00000344 2 1 Zn
0.24974891 0.25001121 -0.00058205 2 2 Zn
-0.00221058 0.25015650 0.25015658 2 3 Zn
0.24974875 -0.00057977 0.25001106 2 4 Zn
0.12496790 0.12590834 0.12590781 1 5 O
0.37680041 0.37430862 0.12497411 1 6 O
0.37680081 0.12497414 0.37430867 1 7 O
0.12552609 0.37511352 0.37511384 1 8 O
-0.00000155 -0.00000154 0.50000007 2 9 Zn
0.25309823 0.25071087 0.49575091 2 10 Zn
0.00221108 0.25015615 0.74984346 2 11 Zn
0.24974872 0.00057978 0.74998819 2 12 Zn
0.12816137 0.12755225 0.62292849 1 13 O
0.38793173 0.38630954 0.61369027 1 14 O
0.37588162 0.12653949 0.87346021 1 15 O
0.12816183 0.37707078 0.87244749 1 16 O
0.50000041 -0.00000252 -0.00000248 2 17 Zn
0.75025074 0.25001134 0.00058245 2 18 Zn
0.49956290 0.25006177 0.25006144 2 19 Zn
0.75024989 0.00057987 0.25001140 2 20 Zn
0.62411741 0.12653999 0.12654007 1 21 O
0.87183869 0.37707079 0.12755215 1 22 O
0.87183884 0.12755217 0.37706992 1 23 O
0.61206798 0.38630931 0.38630931 1 24 O
0.50000027 0.00000129 0.49999888 2 25 Zn
0.74690262 0.25071075 0.50424854 2 26 Zn
0.50043750 0.25006172 0.74993826 2 27 Zn
0.75024955 -0.00058026 0.74999043 2 28 Zn
0.62319884 0.12497536 0.62568988 1 29 O
0.87447397 0.37511377 0.62488618 1 30 O
0.87503256 0.12590781 0.87409373 1 31 O
0.62319884 0.37430918 0.87502596 1 32 O
-0.00000136 0.50000059 -0.00000184 2 33 Zn
0.24974856 0.74998829 0.00058216 2 34 Zn
0.00221055 0.74984350 0.25015626 2 35 Zn
0.25309780 0.49575036 0.25071102 2 36 Zn
0.12816152 0.62292804 0.12755255 1 37 O
0.37588217 0.87345930 0.12654004 1 38 O
0.38793167 0.61369017 0.38630949 1 39 O
0.12816145 0.87244759 0.37707016 1 40 O
0.00000091 0.50000066 0.50000019 2 41 Zn
0.25309884 0.74928927 0.50424870 2 42 Zn
-0.00220862 0.74984391 0.74984384 2 43 Zn
0.25309865 0.50424928 0.74928930 2 44 Zn
0.12552657 0.62488640 0.62488600 1 45 O
0.37680173 0.87502613 0.62569099 1 46 O
0.37680128 0.62569131 0.87502610 1 47 O
0.12496806 0.87409295 0.87409357 1 48 O
0.49999960 0.49999952 0.00000129 2 49 Zn
0.75025132 0.74998893 -0.00057927 2 50 Zn
0.50043668 0.74993828 0.25006166 2 51 Zn
0.74690221 0.50424941 0.25071076 2 52 Zn
0.62319898 0.62569102 0.12497437 1 53 O
0.87503209 0.87409289 0.12590731 1 54 O
0.87447380 0.62488692 0.37511412 1 55 O
0.62319863 0.87502544 0.37430928 1 56 O
0.74690146 0.74928914 0.49575182 2 57 Zn
0.49956375 0.74993823 0.74993827 2 58 Zn
0.74690169 0.49575095 0.74928899 2 59 Zn
0.61206746 0.61368958 0.61368980 1 60 O
0.87183849 0.87244745 0.62293102 1 61 O
0.87183818 0.62292983 0.87244722 1 62 O
0.62411908 0.87346047 0.87346023 1 63 O
0.49999963 0.49999955 0.49999937 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
New_DM. Step: 7
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.1990 -60053.1937 -60053.2152 0.0078 -3.4651
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
siesta: 2 -60053.2092 -60053.1871 -60053.2083 0.0107 -3.4656
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
siesta: 3 -60053.1949 -60053.1938 -60053.2154 0.0029 -3.4653
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
siesta: 4 -60053.1947 -60053.1938 -60053.2151 0.0025 -3.4653
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
siesta: 5 -60053.1947 -60053.1935 -60053.2148 0.0013 -3.4654
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
siesta: 6 -60053.1945 -60053.1938 -60053.2151 0.0003 -3.4653
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
siesta: E_KS(eV) = -60053.1938
siesta: Atomic forces (eV/Ang):
1 0.000023 0.000274 0.000298
2 -0.033809 0.002284 -0.017388
3 0.001406 0.024588 0.024529
4 -0.033701 -0.017403 0.002216
5 -0.035142 -0.000160 -0.000173
6 -0.015857 -0.030102 -0.008784
7 -0.015848 -0.008770 -0.030114
8 0.008816 -0.026765 -0.026762
9 -0.000099 -0.000295 0.000099
10 -0.046189 -0.020926 0.058862
11 -0.001437 0.024514 -0.024523
12 -0.033820 0.017434 -0.002046
13 0.006835 -0.023055 -0.028574
14 -0.039198 0.034448 -0.034483
15 -0.048256 -0.013066 0.012971
16 0.006816 0.028573 0.022952
17 -0.000040 -0.000216 -0.000197
18 0.033776 0.002260 0.017373
19 -0.001811 -0.008208 -0.008187
20 0.033714 0.017235 0.002241
21 0.048222 -0.013205 -0.013121
22 -0.006864 0.028566 -0.022938
23 -0.006937 -0.023029 0.028552
24 0.039260 0.034506 0.034498
25 0.000001 0.000206 -0.000172
26 0.043342 -0.017834 -0.056050
27 0.001770 -0.008187 0.008226
28 0.033830 -0.017105 -0.002485
29 0.015829 -0.008904 0.030119
30 -0.008801 -0.026787 0.026786
31 0.035200 -0.000204 0.000175
32 0.015787 -0.030099 0.008817
33 -0.000066 0.000104 -0.000309
34 -0.033867 -0.002261 0.017374
35 -0.001397 -0.024550 0.024509
36 -0.046163 0.058864 -0.020923
37 0.006760 -0.028576 -0.022986
38 -0.048329 0.013199 -0.013063
39 -0.039174 -0.034469 0.034465
40 0.006888 0.022970 0.028576
41 0.000012 0.000044 0.000009
42 -0.046024 0.020944 -0.058939
43 0.001431 -0.024528 -0.024486
44 -0.046010 -0.058944 0.020904
45 0.008900 0.026806 0.026796
46 -0.015752 0.008769 0.030047
47 -0.015760 0.030082 0.008788
48 -0.035277 0.000239 0.000291
49 -0.000028 -0.000125 0.000187
50 0.033770 -0.002249 -0.017343
51 0.001768 0.008161 -0.008153
52 0.046189 -0.058876 -0.020863
53 0.015844 0.030075 -0.008792
54 0.035265 0.000216 -0.000136
55 -0.008841 0.026765 -0.026776
56 0.015802 0.008771 -0.030051
57 0.046054 0.020931 0.058936
58 -0.001755 0.008161 0.008186
59 0.046166 0.058808 0.020903
60 0.039265 -0.034379 -0.034409
61 -0.006949 0.023009 -0.028556
62 -0.006889 -0.028486 0.022961
63 0.048251 0.012863 0.013029
64 -0.000003 -0.000041 -0.000002
----------------------------------------
Tot -0.003100 0.002867 0.002891
----------------------------------------
Max 0.058944
Res 0.025295 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.058944 constrained
Stress-tensor-Voigt (kbar): -35.07 -44.81 -44.81 0.01 -0.01 0.01
(Free)E + p*V (eV/cell) -60032.4598
Target enthalpy (eV/cell) -60053.2151
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
6 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
7 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
8 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
13 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
16 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
21 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
22 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
23 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
30 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
31 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
32 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
37 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
38 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
39 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
46 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
47 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
48 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
53 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
54 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
55 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
56 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
60 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
63 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
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 0.414 0.198 1.974 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.228 0.228 0.233
2 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.208 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.226 0.226 0.233
4 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
9 11.214 0.423 0.193 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.227 0.223 0.233
10 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.208 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.226 0.226 0.233
12 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
17 11.205 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.228
18 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
25 11.194 0.384 0.211 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.005 0.006 0.004 0.229 0.227 0.230
26 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
33 11.214 0.423 0.193 1.974 1.975 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.223 0.227 0.233
34 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.208 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.226 0.226 0.233
36 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.197 0.396 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.225 0.225 0.233
42 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.208 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.226 0.226 0.233
44 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.194 0.384 0.211 1.973 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.230
50 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.106 0.506 0.032 0.203 0.203 0.210 0.098 0.098 0.097
0.136 0.132 0.126 0.136 0.128
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 92 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
0.00000077 0.00000224 0.00000319 2 1 Zn
0.24976455 0.25001575 -0.00052546 2 2 Zn
-0.00206617 0.25015839 0.25015847 2 3 Zn
0.24976438 -0.00052331 0.25001563 2 4 Zn
0.12498429 0.12587791 0.12587741 1 5 O
0.37673031 0.37437801 0.12502085 1 6 O
0.37673070 0.12502087 0.37437805 1 7 O
0.12552363 0.37511911 0.37511943 1 8 O
-0.00000146 -0.00000145 0.50000007 2 9 Zn
0.25297519 0.25071136 0.49582174 2 10 Zn
0.00206665 0.25015808 0.74984153 2 11 Zn
0.24976438 0.00052332 0.74998367 2 12 Zn
0.12806622 0.12751101 0.62303270 1 13 O
0.38791093 0.38629644 0.61370339 1 14 O
0.37589341 0.12655125 0.87344848 1 15 O
0.12806667 0.37696657 0.87248878 1 16 O
0.50000039 -0.00000234 -0.00000230 2 17 Zn
0.75023513 0.25001586 0.00052583 2 18 Zn
0.49949069 0.25011114 0.25011083 2 19 Zn
0.75023432 0.00052340 0.25001592 2 20 Zn
0.62410569 0.12655172 0.12655177 1 21 O
0.87193384 0.37696656 0.12751090 1 22 O
0.87193398 0.12751094 0.37696575 1 23 O
0.61208881 0.38629618 0.38629619 1 24 O
0.50000026 0.00000122 0.49999896 2 25 Zn
0.74702563 0.25071126 0.50417773 2 26 Zn
0.50050968 0.25011111 0.74988889 2 27 Zn
0.75023413 -0.00052358 0.74998570 2 28 Zn
0.62326898 0.12502193 0.62562056 1 29 O
0.87447641 0.37511934 0.62488059 1 30 O
0.87501611 0.12587737 0.87412408 1 31 O
0.62326896 0.37437854 0.87497926 1 32 O
-0.00000129 0.50000055 -0.00000173 2 33 Zn
0.24976423 0.74998377 0.00052556 2 34 Zn
0.00206614 0.74984159 0.25015821 2 35 Zn
0.25297479 0.49582122 0.25071149 2 36 Zn
0.12806640 0.62303229 0.12751131 1 37 O
0.37589393 0.87344761 0.12655171 1 38 O
0.38791086 0.61370331 0.38629637 1 39 O
0.12806631 0.87248884 0.37696599 1 40 O
0.00000087 0.50000063 0.50000018 2 41 Zn
0.25297577 0.74928876 0.50417787 2 42 Zn
-0.00206431 0.74984198 0.74984189 2 43 Zn
0.25297561 0.50417844 0.74928881 2 44 Zn
0.12552408 0.62488082 0.62488042 1 45 O
0.37673156 0.87497941 0.62562164 1 46 O
0.37673115 0.62562194 0.87497937 1 47 O
0.12498448 0.87412332 0.87412391 1 48 O
0.49999964 0.49999956 0.00000121 2 49 Zn
0.75023569 0.74998437 -0.00052282 2 50 Zn
0.50050890 0.74988892 0.25011103 2 51 Zn
0.74702524 0.50417857 0.25071127 2 52 Zn
0.62326908 0.62562164 0.12502105 1 53 O
0.87501568 0.87412330 0.12587689 1 54 O
0.87447627 0.62488130 0.37511968 1 55 O
0.62326878 0.87497875 0.37437862 1 56 O
0.74702452 0.74928863 0.49582262 2 57 Zn
0.49949148 0.74988883 0.74988888 2 58 Zn
0.74702473 0.49582178 0.74928850 2 59 Zn
0.61208828 0.61370272 0.61370292 1 60 O
0.87193366 0.87248871 0.62303514 1 61 O
0.87193337 0.62303401 0.87248851 1 62 O
0.62410723 0.87344874 0.87344852 1 63 O
0.49999964 0.49999959 0.49999944 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
New_DM. Step: 8
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.1946 -60053.1937 -60053.2150 0.0009 -3.4651
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
siesta: 2 -60053.1946 -60053.1941 -60053.2155 0.0014 -3.4653
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
siesta: 3 -60053.1944 -60053.1939 -60053.2152 0.0004 -3.4652
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
siesta: E_KS(eV) = -60053.1943
siesta: Atomic forces (eV/Ang):
1 0.000029 0.000257 0.000279
2 -0.029816 0.000112 -0.018541
3 -0.002798 0.020156 0.020106
4 -0.029753 -0.018642 0.000024
5 -0.033240 0.001623 0.001591
6 -0.011851 -0.029822 -0.007454
7 -0.011736 -0.007376 -0.029778
8 0.011206 -0.024087 -0.024080
9 -0.000100 -0.000234 0.000046
10 -0.036291 -0.020471 0.052711
11 0.002765 0.020090 -0.020092
12 -0.029831 0.018602 0.000009
13 0.012619 -0.019242 -0.030696
14 -0.036232 0.037571 -0.037580
15 -0.046179 -0.010427 0.010346
16 0.012589 0.030740 0.019167
17 -0.000038 -0.000211 -0.000186
18 0.029789 0.000095 0.018532
19 -0.001142 -0.024148 -0.024132
20 0.029698 0.018620 0.000006
21 0.046157 -0.010554 -0.010472
22 -0.012624 0.030731 -0.019160
23 -0.012721 -0.019249 0.030697
24 0.036242 0.037605 0.037576
25 0.000004 0.000204 -0.000169
26 0.036315 -0.020426 -0.052699
27 0.001104 -0.024136 0.024173
28 0.029868 -0.018281 -0.000302
29 0.011799 -0.007470 0.029792
30 -0.011197 -0.024093 0.024098
31 0.033327 0.001588 -0.001532
32 0.011759 -0.029764 0.007415
33 -0.000059 0.000148 -0.000248
34 -0.029883 -0.000093 0.018526
35 0.002797 -0.020125 0.020084
36 -0.036274 0.052699 -0.020479
37 0.012545 -0.030690 -0.019190
38 -0.046268 0.010561 -0.010402
39 -0.036213 -0.037582 0.037577
40 0.012675 0.019190 0.030712
41 0.000009 0.000038 0.000004
42 -0.036154 0.020439 -0.052639
43 -0.002750 -0.020101 -0.020059
44 -0.036131 -0.052660 0.020391
45 0.011281 0.024084 0.024078
46 -0.011710 0.007392 0.029718
47 -0.011725 0.029744 0.007415
48 -0.033383 -0.001537 -0.001501
49 -0.000025 -0.000137 0.000188
50 0.029829 -0.000067 -0.018578
51 0.001099 0.024103 -0.024094
52 0.036305 -0.052719 -0.020409
53 0.011710 0.029701 -0.007393
54 0.033362 -0.001568 0.001639
55 -0.011247 0.024066 -0.024074
56 0.011749 0.007403 -0.029746
57 0.036308 0.020473 0.052672
58 -0.001079 0.024116 0.024132
59 0.036272 0.052669 0.020454
60 0.036209 -0.037559 -0.037579
61 -0.012759 0.019214 -0.030695
62 -0.012683 -0.030609 0.019164
63 0.046218 0.010232 0.010377
64 -0.000005 -0.000045 -0.000021
----------------------------------------
Tot -0.000259 0.000141 -0.000277
----------------------------------------
Max 0.052719
Res 0.023915 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.052719 constrained
Stress-tensor-Voigt (kbar): -34.99 -44.79 -44.78 0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60032.4825
Target enthalpy (eV/cell) -60053.2156
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
6 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
7 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
8 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
13 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
16 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
21 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
22 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
23 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
30 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
31 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
32 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
37 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
38 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
39 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
46 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
47 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
48 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
53 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
54 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
55 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
56 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101
0.005 0.005 0.009 0.005 0.009
60 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.008
63 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.215 0.414 0.198 1.974 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.228 0.228 0.233
2 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.226 0.226 0.233
4 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
9 11.215 0.423 0.193 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.227 0.223 0.233
10 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.226 0.226 0.233
12 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
17 11.206 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.228
18 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
25 11.194 0.384 0.211 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.005 0.006 0.004 0.229 0.227 0.230
26 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
33 11.215 0.423 0.193 1.974 1.975 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.223 0.227 0.233
34 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.226 0.226 0.233
36 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.197 0.396 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.225 0.225 0.233
42 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.226 0.226 0.233
44 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.194 0.384 0.211 1.973 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.230
50 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.106 0.506 0.032 0.203 0.203 0.210 0.098 0.098 0.097
0.136 0.132 0.126 0.136 0.128
mulliken: Qtot = 567.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0132
* Maximum dynamic memory allocated = 92 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
0.00000136 0.00000712 0.00000856 2 1 Zn
0.24922445 0.25000970 -0.00095383 2 2 Zn
-0.00236987 0.25051184 0.25051103 2 3 Zn
0.24922539 -0.00095324 0.25000796 2 4 Zn
0.12438403 0.12596051 0.12595939 1 5 O
0.37665071 0.37372729 0.12480618 1 6 O
0.37665310 0.12480759 0.37372814 1 7 O
0.12572057 0.37468283 0.37468329 1 8 O
-0.00000334 -0.00000577 0.50000087 2 9 Zn
0.25256929 0.25034812 0.49662944 2 10 Zn
0.00236983 0.25051030 0.74948928 2 11 Zn
0.24922399 0.00095254 0.74999183 2 12 Zn
0.12845150 0.12724339 0.62230489 1 13 O
0.38732508 0.38698470 0.61301494 1 14 O
0.37507892 0.12634587 0.87365239 1 15 O
0.12845146 0.37769517 0.87275498 1 16 O
0.49999977 -0.00000640 -0.00000592 2 17 Zn
0.75077472 0.25000954 0.00095410 2 18 Zn
0.49959888 0.24959630 0.24959624 2 19 Zn
0.75077226 0.00095296 0.25000802 2 20 Zn
0.62491970 0.12634414 0.12634570 1 21 O
0.87154846 0.37769505 0.12724475 1 22 O
0.87154696 0.12724317 0.37769352 1 23 O
0.61267478 0.38698508 0.38698456 1 24 O
0.50000034 0.00000495 0.49999584 2 25 Zn
0.74743200 0.25034879 0.50337022 2 26 Zn
0.50040089 0.24959645 0.75040417 2 27 Zn
0.75077472 -0.00094750 0.74998872 2 28 Zn
0.62334761 0.12480726 0.62627062 1 29 O
0.87427967 0.37468300 0.62531706 1 30 O
0.87561797 0.12595937 0.87404323 1 31 O
0.62334692 0.37372890 0.87519320 1 32 O
-0.00000243 0.50000323 -0.00000630 2 33 Zn
0.24922293 0.74999012 0.00095370 2 34 Zn
0.00236982 0.74948874 0.25051028 2 35 Zn
0.25256913 0.49662864 0.25034816 2 36 Zn
0.12845036 0.62230450 0.12724461 1 37 O
0.37507796 0.87365524 0.12634693 1 38 O
0.38732535 0.61301480 0.38698477 1 39 O
0.12845255 0.87275551 0.37769402 1 40 O
0.00000110 0.50000137 0.50000027 2 41 Zn
0.25257226 0.74965146 0.50337146 2 42 Zn
-0.00236700 0.74948959 0.74949028 2 43 Zn
0.25257246 0.50337167 0.74965064 2 44 Zn
0.12572237 0.62531702 0.62531651 1 45 O
0.37665452 0.87519296 0.62627045 1 46 O
0.37665377 0.62627123 0.87519335 1 47 O
0.12438169 0.87404235 0.87404364 1 48 O
0.49999914 0.49999707 0.00000466 2 49 Zn
0.75077599 0.74999126 -0.00095160 2 50 Zn
0.50039994 0.75040294 0.24959715 2 51 Zn
0.74743140 0.50337075 0.25034910 2 52 Zn
0.62334626 0.62627020 0.12480756 1 53 O
0.87561809 0.87404172 0.12595974 1 54 O
0.87427861 0.62531726 0.37468369 1 55 O
0.62334652 0.87519243 0.37372933 1 56 O
0.74743069 0.74965193 0.49662967 2 57 Zn
0.49960086 0.75040316 0.75040348 2 58 Zn
0.74743032 0.49662872 0.74965143 2 59 Zn
0.61267369 0.61301462 0.61301450 1 60 O
0.87154592 0.87275579 0.62230749 1 61 O
0.87154691 0.62230778 0.87275466 1 62 O
0.62492251 0.87365062 0.87365293 1 63 O
0.49999954 0.49999872 0.49999896 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
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 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.1947 -60053.1811 -60053.2025 0.0121 -3.4669
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
siesta: 2 -60053.1964 -60053.1846 -60053.2059 0.0048 -3.4667
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
siesta: 3 -60053.1921 -60053.1857 -60053.2068 0.0027 -3.4667
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
siesta: 4 -60053.1901 -60053.1878 -60053.2090 0.0010 -3.4664
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
siesta: 5 -60053.1901 -60053.1879 -60053.2092 0.0010 -3.4664
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
siesta: 6 -60053.1898 -60053.1885 -60053.2098 0.0005 -3.4667
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
siesta: E_KS(eV) = -60053.1890
siesta: Atomic forces (eV/Ang):
1 0.000026 0.000528 0.000843
2 -0.060418 -0.008746 0.029239
3 -0.016505 -0.045035 -0.044883
4 -0.060403 0.029535 -0.008429
5 -0.025421 0.015744 0.015803
6 -0.026980 0.039149 0.007269
7 -0.027237 0.007121 0.039093
8 -0.020406 0.034985 0.034951
9 -0.000146 -0.000642 0.000026
10 0.090641 0.044523 -0.125723
11 0.016508 -0.044970 0.044900
12 -0.060463 -0.029676 0.008446
13 -0.080520 0.003334 0.045597
14 -0.005545 -0.094592 0.094451
15 -0.001300 -0.006594 0.006777
16 -0.080317 -0.045637 -0.003494
17 0.000004 -0.000607 -0.000602
18 0.060289 -0.008739 -0.029335
19 0.018134 0.096315 0.096211
20 0.059782 -0.029598 -0.008562
21 0.001060 -0.006512 -0.006830
22 0.080487 -0.045617 0.003244
23 0.080509 0.003387 -0.045703
24 0.005577 -0.094615 -0.094564
25 -0.000021 0.000355 -0.000328
26 -0.090723 0.044564 0.125697
27 -0.018047 0.096363 -0.096426
28 0.060115 0.029998 0.009260
29 0.026904 0.007262 -0.039224
30 0.020472 0.035023 -0.034920
31 0.025539 0.015592 -0.015658
32 0.027007 0.039199 -0.006993
33 -0.000167 0.000207 -0.000695
34 -0.060303 0.008810 -0.029473
35 0.016444 0.044972 -0.044837
36 0.090640 -0.125718 0.044587
37 -0.080375 0.045583 0.003314
38 -0.001202 0.006296 -0.006747
39 -0.005620 0.094355 -0.094565
40 -0.080409 -0.003506 -0.045660
41 0.000054 0.000245 0.000163
42 0.090748 -0.044438 0.125665
43 -0.016475 0.045040 0.044823
44 0.090734 0.125669 -0.044404
45 -0.020503 -0.034865 -0.034868
46 -0.026944 -0.006780 -0.039107
47 -0.026972 -0.039223 -0.006883
48 -0.025654 -0.015483 -0.015508
49 -0.000080 -0.000183 0.000457
50 0.060432 0.008654 0.029740
51 -0.017986 -0.096161 0.096179
52 -0.090772 0.125762 0.044487
53 0.027118 -0.039025 0.007077
54 0.025488 -0.015593 0.015589
55 0.020549 -0.034908 0.034958
56 0.027015 -0.007005 0.039112
57 -0.090870 -0.044628 -0.125720
58 0.017949 -0.096334 -0.096405
59 -0.090819 -0.125707 -0.044615
60 0.005606 0.094340 0.094386
61 0.080481 -0.003527 0.045845
62 0.080401 0.045722 -0.003540
63 0.001549 0.006850 0.006515
64 0.000064 0.000102 0.000094
----------------------------------------
Tot -0.001275 0.000922 0.000097
----------------------------------------
Max 0.125762
Res 0.051665 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.125762 constrained
Stress-tensor-Voigt (kbar): -34.88 -44.88 -44.88 0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60032.4647
Target enthalpy (eV/cell) -60053.2103
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.801 1.859 -0.042 1.752 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
6 6.810 1.856 -0.042 1.758 1.755 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
7 6.810 1.856 -0.042 1.755 1.758 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
8 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
13 6.802 1.858 -0.042 1.752 1.756 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.805 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
16 6.802 1.858 -0.042 1.756 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
21 6.805 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
22 6.802 1.858 -0.042 1.756 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
23 6.802 1.858 -0.042 1.752 1.756 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.810 1.856 -0.042 1.755 1.758 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
30 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
31 6.801 1.859 -0.042 1.752 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
32 6.810 1.856 -0.042 1.758 1.755 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
37 6.802 1.858 -0.042 1.756 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
38 6.805 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
39 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.802 1.858 -0.042 1.752 1.756 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
46 6.810 1.856 -0.042 1.755 1.758 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
47 6.810 1.856 -0.042 1.758 1.755 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
48 6.801 1.859 -0.042 1.752 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
53 6.810 1.856 -0.042 1.758 1.755 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
54 6.801 1.859 -0.042 1.752 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
55 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
56 6.810 1.856 -0.042 1.755 1.758 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
60 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.802 1.858 -0.042 1.752 1.756 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.802 1.858 -0.042 1.756 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
63 6.805 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
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 0.412 0.199 1.974 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.229 0.229 0.233
2 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.210 0.409 0.200 1.974 1.975 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
9 11.210 0.417 0.196 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.227 0.222 0.232
10 11.191 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.210 0.409 0.200 1.974 1.975 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
17 11.206 0.410 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.228
18 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
25 11.198 0.389 0.209 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.005 0.006 0.004 0.229 0.228 0.231
26 11.191 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
33 11.210 0.417 0.196 1.974 1.975 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.222 0.227 0.232
34 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.210 0.409 0.200 1.974 1.975 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.191 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.204 0.405 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.226 0.226 0.233
42 11.191 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.210 0.409 0.200 1.974 1.975 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.191 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.198 0.389 0.209 1.973 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.229 0.231
50 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.191 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.191 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.191 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.094 0.500 0.033 0.203 0.203 0.208 0.097 0.097 0.098
0.135 0.131 0.126 0.135 0.128
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 93 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
0.00000101 0.00000422 0.00000537 2 1 Zn
0.24954509 0.25001329 -0.00069951 2 2 Zn
-0.00218957 0.25030200 0.25030172 2 3 Zn
0.24954538 -0.00069800 0.25001252 2 4 Zn
0.12474039 0.12591147 0.12591072 1 5 O
0.37669797 0.37411361 0.12493362 1 6 O
0.37669917 0.12493421 0.37411398 1 7 O
0.12560365 0.37494184 0.37494221 1 8 O
-0.00000222 -0.00000320 0.50000040 2 9 Zn
0.25281026 0.25056377 0.49614993 2 10 Zn
0.00218984 0.25030120 0.74969840 2 11 Zn
0.24954481 0.00069772 0.74998699 2 12 Zn
0.12822277 0.12740227 0.62273697 1 13 O
0.38767288 0.38657610 0.61342366 1 14 O
0.37556246 0.12646780 0.87353134 1 15 O
0.12822302 0.37726262 0.87259695 1 16 O
0.50000014 -0.00000399 -0.00000377 2 17 Zn
0.75045438 0.25001329 0.00069984 2 18 Zn
0.49953465 0.24990195 0.24990174 2 19 Zn
0.75045290 0.00069794 0.25001271 2 20 Zn
0.62443644 0.12646738 0.12646804 1 21 O
0.87177725 0.37726256 0.12740276 1 22 O
0.87177673 0.12740214 0.37726146 1 23 O
0.61232690 0.38657610 0.38657589 1 24 O
0.50000029 0.00000274 0.49999769 2 25 Zn
0.74719075 0.25056398 0.50384962 2 26 Zn
0.50046547 0.24990199 0.75009826 2 27 Zn
0.75045379 -0.00069583 0.74998693 2 28 Zn
0.62330093 0.12493471 0.62588470 1 29 O
0.87439647 0.37494205 0.62505794 1 30 O
0.87526066 0.12591069 0.87409123 1 31 O
0.62330064 0.37411458 0.87506619 1 32 O
-0.00000175 0.50000164 -0.00000359 2 33 Zn
0.24954429 0.74998635 0.00069952 2 34 Zn
0.00218953 0.74969822 0.25030126 2 35 Zn
0.25280996 0.49614929 0.25056386 2 36 Zn
0.12822241 0.62273657 0.12740294 1 37 O
0.37556238 0.87353198 0.12646851 1 38 O
0.38767296 0.61342356 0.38657608 1 39 O
0.12822325 0.87259720 0.37726180 1 40 O
0.00000096 0.50000093 0.50000022 2 41 Zn
0.25281181 0.74943613 0.50385021 2 42 Zn
-0.00218730 0.74969880 0.74969902 2 43 Zn
0.25281180 0.50385063 0.74943583 2 44 Zn
0.12560465 0.62505806 0.62505762 1 45 O
0.37670026 0.87506618 0.62588527 1 46 O
0.37669971 0.62588576 0.87506632 1 47 O
0.12473956 0.87409042 0.87409129 1 48 O
0.49999944 0.49999855 0.00000261 2 49 Zn
0.75045522 0.74998717 -0.00069704 2 50 Zn
0.50046463 0.75009778 0.24990223 2 51 Zn
0.74719027 0.50385033 0.25056411 2 52 Zn
0.62330044 0.62588516 0.12493430 1 53 O
0.87526045 0.87409015 0.12591056 1 54 O
0.87439596 0.62505844 0.37494253 1 55 O
0.62330037 0.87506557 0.37411480 1 56 O
0.74718955 0.74943625 0.49615054 2 57 Zn
0.49953592 0.75009781 0.75009797 2 58 Zn
0.74718953 0.49614966 0.74943597 2 59 Zn
0.61232615 0.61342313 0.61342320 1 60 O
0.87177611 0.87259723 0.62273948 1 61 O
0.87177634 0.62273893 0.87259665 1 62 O
0.62443850 0.87353077 0.87353157 1 63 O
0.49999960 0.49999924 0.49999925 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
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 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.1998 -60053.1990 -60053.2202 0.0137 -3.4656
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
siesta: 2 -60053.2002 -60053.1961 -60053.2174 0.0030 -3.4658
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
siesta: 3 -60053.1988 -60053.1971 -60053.2185 0.0026 -3.4658
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
siesta: 4 -60053.1984 -60053.1975 -60053.2189 0.0006 -3.4659
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
siesta: 5 -60053.1984 -60053.1975 -60053.2188 0.0006 -3.4658
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
siesta: 6 -60053.1979 -60053.1974 -60053.2187 0.0003 -3.4657
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
siesta: E_KS(eV) = -60053.1978
siesta: Atomic forces (eV/Ang):
1 0.000017 0.000376 0.000452
2 -0.042336 -0.001967 -0.002133
3 -0.009255 -0.017873 -0.017838
4 -0.042339 -0.001922 -0.001848
5 -0.029301 0.007177 0.007193
6 -0.019777 -0.001703 -0.000635
7 -0.019789 -0.000730 -0.001747
8 -0.000784 -0.000262 -0.000223
9 -0.000103 -0.000466 0.000018
10 0.013737 0.003995 -0.019954
11 0.009229 -0.017894 0.017860
12 -0.042401 0.001847 0.001890
13 -0.026260 -0.009951 0.001413
14 -0.021555 -0.015739 0.015703
15 -0.027445 -0.009396 0.009415
16 -0.026178 -0.001407 0.009844
17 -0.000020 -0.000357 -0.000335
18 0.042273 -0.001960 0.002085
19 0.009360 0.047353 0.047313
20 0.042218 0.001900 -0.001897
21 0.027332 -0.009474 -0.009546
22 0.026223 -0.001406 -0.009952
23 0.026209 -0.009912 -0.001455
24 0.021595 -0.015726 -0.015744
25 -0.000006 0.000247 -0.000238
26 -0.013749 0.004072 0.019952
27 -0.009346 0.047380 -0.047374
28 0.042365 -0.001715 0.002039
29 0.019619 -0.000762 0.001595
30 0.000816 -0.000231 0.000253
31 0.029376 0.007106 -0.007140
32 0.019589 -0.001593 0.000872
33 -0.000095 0.000096 -0.000497
34 -0.042327 0.002004 0.002025
35 0.009231 0.017876 -0.017840
36 0.013769 -0.019960 0.004035
37 -0.026245 0.001430 -0.009937
38 -0.027448 0.009361 -0.009428
39 -0.021599 0.015647 -0.015770
40 -0.026185 0.009860 -0.001422
41 0.000032 0.000066 0.000021
42 0.013776 -0.003965 0.019939
43 -0.009186 0.017928 0.017861
44 0.013778 0.019935 -0.003977
45 -0.000782 0.000271 0.000284
46 -0.019524 0.000915 0.001597
47 -0.019557 0.001579 0.000917
48 -0.029465 -0.007010 -0.007017
49 -0.000044 -0.000203 0.000244
50 0.042385 0.001930 -0.001796
51 -0.009382 -0.047342 0.047347
52 -0.013806 0.019974 0.004030
53 0.019609 0.001634 -0.000817
54 0.029398 -0.007083 0.007143
55 0.000814 0.000264 -0.000238
56 0.019583 0.000832 -0.001602
57 -0.013818 -0.004047 -0.019972
58 0.009371 -0.047402 -0.047415
59 -0.013817 -0.019974 -0.004043
60 0.021618 0.015677 0.015712
61 0.026187 0.009837 0.001509
62 0.026167 0.001502 0.009836
63 0.027545 0.009401 0.009318
64 0.000021 0.000012 0.000027
----------------------------------------
Tot -0.000685 0.000052 -0.000089
----------------------------------------
Max 0.047415
Res 0.017861 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.047415 constrained
Stress-tensor-Voigt (kbar): -34.93 -44.73 -44.73 0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60032.5137
Target enthalpy (eV/cell) -60053.2191
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
6 6.811 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
7 6.811 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
8 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
13 6.800 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
16 6.800 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
21 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
22 6.800 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
23 6.800 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.811 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
30 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
31 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
32 6.811 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
37 6.800 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
38 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
39 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.800 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
46 6.811 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
47 6.811 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
48 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
53 6.811 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
54 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
55 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
56 6.811 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101
0.005 0.005 0.009 0.005 0.009
60 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.800 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.800 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
63 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
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 0.413 0.199 1.974 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.229 0.229 0.233
2 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.209 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
9 11.213 0.420 0.194 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.227 0.222 0.233
10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.209 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
17 11.206 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.228
18 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
25 11.196 0.386 0.210 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.005 0.006 0.004 0.229 0.227 0.231
26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
33 11.213 0.420 0.194 1.974 1.975 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.222 0.227 0.233
34 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.209 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.199 0.400 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.225 0.225 0.233
42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.209 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.196 0.386 0.210 1.973 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.231
50 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.101 0.503 0.032 0.203 0.203 0.209 0.098 0.098 0.097
0.136 0.132 0.126 0.136 0.128
mulliken: Qtot = 567.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0053
* Maximum dynamic memory allocated = 93 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
0.00000130 0.00000853 0.00001042 2 1 Zn
0.24907224 0.24999606 -0.00083311 2 2 Zn
-0.00234351 0.25025666 0.25025640 2 3 Zn
0.24907280 -0.00083035 0.24999578 2 4 Zn
0.12435144 0.12599085 0.12599005 1 5 O
0.37652413 0.37392285 0.12487011 1 6 O
0.37652578 0.12487033 0.37392308 1 7 O
0.12565127 0.37482091 0.37482163 1 8 O
-0.00000353 -0.00000807 0.50000076 2 9 Zn
0.25280538 0.25049647 0.49621183 2 10 Zn
0.00234343 0.25025535 0.74974397 2 11 Zn
0.24907138 0.00082928 0.75000418 2 12 Zn
0.12812569 0.12725051 0.62254991 1 13 O
0.38734745 0.38663886 0.61336055 1 14 O
0.37512943 0.12633739 0.87366149 1 15 O
0.12812644 0.37744995 0.87274747 1 16 O
0.49999981 -0.00000793 -0.00000741 2 17 Zn
0.75092661 0.24999604 0.00083303 2 18 Zn
0.49963613 0.25013694 0.25013650 2 19 Zn
0.75092425 0.00083002 0.24999553 2 20 Zn
0.62486847 0.12633575 0.12633625 1 21 O
0.87187402 0.37744987 0.12725139 1 22 O
0.87187294 0.12725064 0.37744818 1 23 O
0.61265268 0.38663915 0.38663865 1 24 O
0.50000027 0.00000571 0.49999496 2 25 Zn
0.74719566 0.25049751 0.50378775 2 26 Zn
0.50036393 0.25013726 0.74986322 2 27 Zn
0.75092700 -0.00082491 0.75000391 2 28 Zn
0.62347329 0.12487019 0.62607442 1 29 O
0.87434916 0.37482135 0.62517885 1 30 O
0.87565063 0.12598934 0.87401263 1 31 O
0.62347259 0.37392498 0.87513138 1 32 O
-0.00000280 0.50000313 -0.00000877 2 33 Zn
0.24907118 0.75000396 0.00083220 2 34 Zn
0.00234328 0.74974375 0.25025580 2 35 Zn
0.25280538 0.49621107 0.25049686 2 36 Zn
0.12812509 0.62254964 0.12725154 1 37 O
0.37512892 0.87366272 0.12633801 1 38 O
0.38734728 0.61335999 0.38663864 1 39 O
0.12812700 0.87274798 0.37744886 1 40 O
0.00000127 0.50000165 0.50000041 2 41 Zn
0.25280788 0.74950352 0.50378853 2 42 Zn
-0.00234043 0.74974487 0.74974478 2 43 Zn
0.25280798 0.50378882 0.74950288 2 44 Zn
0.12565265 0.62517904 0.62517866 1 45 O
0.37652906 0.87513160 0.62607466 1 46 O
0.37652816 0.62607515 0.87513188 1 47 O
0.12434865 0.87401281 0.87401382 1 48 O
0.49999897 0.49999626 0.00000549 2 49 Zn
0.75092851 0.75000434 -0.00082808 2 50 Zn
0.50036276 0.74986265 0.25013744 2 51 Zn
0.74719470 0.50378856 0.25049739 2 52 Zn
0.62347233 0.62607479 0.12486967 1 53 O
0.87565074 0.87401180 0.12598973 1 54 O
0.87434837 0.62517929 0.37482187 1 55 O
0.62347221 0.87513037 0.37392523 1 56 O
0.74719389 0.74950315 0.49621212 2 57 Zn
0.49963782 0.74986229 0.74986242 2 58 Zn
0.74719371 0.49621120 0.74950280 2 59 Zn
0.61265195 0.61335991 0.61336017 1 60 O
0.87187196 0.87274794 0.62255322 1 61 O
0.87187239 0.62255299 0.87274710 1 62 O
0.62487251 0.87366027 0.87366110 1 63 O
0.49999973 0.49999910 0.49999933 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
New_DM. Step: 11
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2012 -60053.1928 -60053.2141 0.0040 -3.4659
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
siesta: 2 -60053.2043 -60053.1986 -60053.2200 0.0052 -3.4662
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
siesta: 3 -60053.2003 -60053.1956 -60053.2168 0.0016 -3.4660
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
siesta: 4 -60053.2002 -60053.1960 -60053.2174 0.0013 -3.4660
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
siesta: 5 -60053.2003 -60053.1989 -60053.2203 0.0005 -3.4658
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
siesta: E_KS(eV) = -60053.1999
siesta: Atomic forces (eV/Ang):
1 0.000034 0.000674 0.001051
2 -0.048629 -0.005787 0.007976
3 -0.001045 0.010594 0.010615
4 -0.048616 0.008278 -0.005738
5 -0.017368 -0.000329 -0.000346
6 -0.004646 0.007529 -0.002812
7 -0.004737 -0.002778 0.007546
8 -0.011976 0.012411 0.012379
9 -0.000212 -0.000792 0.000049
10 0.006100 0.004702 -0.040968
11 0.001002 0.010514 -0.010625
12 -0.048711 -0.008461 0.005696
13 -0.023886 0.017219 0.007498
14 0.011533 -0.012565 0.012482
15 0.003774 0.017407 -0.017477
16 -0.023773 -0.007625 -0.017390
17 -0.000036 -0.000745 -0.000724
18 0.048534 -0.005790 -0.008054
19 0.019544 -0.040969 -0.040998
20 0.048398 -0.008336 -0.005784
21 -0.003979 0.017433 0.017384
22 0.023874 -0.007506 0.017223
23 0.023828 0.017185 -0.007582
24 -0.011520 -0.012560 -0.012540
25 -0.000043 0.000515 -0.000427
26 -0.006160 0.004691 0.040989
27 -0.019467 -0.040909 0.040913
28 0.048870 0.008239 0.006141
29 0.004614 -0.002755 -0.007551
30 0.012018 0.012400 -0.012328
31 0.017652 -0.000463 0.000604
32 0.004696 0.007552 0.002876
33 -0.000166 0.000251 -0.000861
34 -0.048743 0.005704 -0.008207
35 0.000990 -0.010603 0.010545
36 0.005574 -0.040127 0.004152
37 -0.023850 0.007521 0.017238
38 0.003808 -0.017534 0.017468
39 0.011522 0.012481 -0.012510
40 -0.023746 -0.017389 -0.007620
41 0.000088 0.000330 0.000069
42 0.005842 -0.004113 0.040194
43 -0.000928 -0.010493 -0.010532
44 0.005838 0.040215 -0.004082
45 -0.011941 -0.012300 -0.012315
46 -0.004609 0.002977 -0.007585
47 -0.004650 -0.007561 0.002946
48 -0.017772 0.000650 0.000667
49 -0.000135 -0.000286 0.000592
50 0.048667 0.005792 0.008528
51 -0.019557 0.040947 -0.040954
52 -0.005708 0.040186 0.004083
53 0.004756 -0.007487 -0.002806
54 0.017582 0.000558 -0.000509
55 0.012021 -0.012330 0.012353
56 0.004667 0.002825 0.007528
57 -0.006312 -0.004719 -0.041002
58 0.019487 0.040894 0.040895
59 -0.005825 -0.040190 -0.004133
60 -0.011493 0.012452 0.012459
61 0.023649 -0.017376 0.007720
62 0.023697 0.007659 -0.017489
63 -0.003537 -0.017431 -0.017577
64 0.000011 0.000007 -0.000007
----------------------------------------
Tot -0.001107 0.000481 -0.000673
----------------------------------------
Max 0.048870
Res 0.018331 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.048870 constrained
Stress-tensor-Voigt (kbar): -34.56 -44.55 -44.55 0.00 -0.00 0.00
(Free)E + p*V (eV/cell) -60032.6387
Target enthalpy (eV/cell) -60053.2213
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
6 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
7 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
8 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
13 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.804 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
21 6.804 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
23 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
30 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
31 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
32 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
37 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
38 6.804 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
46 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
47 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
48 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
53 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
54 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
55 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
56 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
60 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
63 6.804 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.215 0.411 0.200 1.974 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.229 0.229 0.233
2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.209 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
9 11.211 0.417 0.196 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.227 0.222 0.233
10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.209 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
17 11.206 0.410 0.199 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.228
18 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
25 11.197 0.389 0.209 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.005 0.006 0.004 0.229 0.227 0.231
26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
33 11.211 0.417 0.196 1.974 1.975 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.222 0.227 0.233
34 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.209 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.201 0.403 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.225 0.225 0.233
42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.209 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.197 0.389 0.209 1.973 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.231
50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.103 0.505 0.032 0.203 0.203 0.209 0.098 0.098 0.098
0.136 0.132 0.126 0.136 0.128
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 94 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
0.00000176 0.00001543 0.00001848 2 1 Zn
0.24831567 0.24996848 -0.00104687 2 2 Zn
-0.00258981 0.25018410 0.25018389 2 3 Zn
0.24831668 -0.00104212 0.24996900 2 4 Zn
0.12372911 0.12611786 0.12611698 1 5 O
0.37624598 0.37361763 0.12476849 1 6 O
0.37624837 0.12476811 0.37361765 1 7 O
0.12572746 0.37462742 0.37462870 1 8 O
-0.00000562 -0.00001586 0.50000135 2 9 Zn
0.25279755 0.25038880 0.49631088 2 10 Zn
0.00258918 0.25018199 0.74981688 2 11 Zn
0.24831388 0.00103978 0.75003170 2 12 Zn
0.12797037 0.12700769 0.62225060 1 13 O
0.38682676 0.38673929 0.61325959 1 14 O
0.37443658 0.12612873 0.87386974 1 15 O
0.12797191 0.37774969 0.87298831 1 16 O
0.49999930 -0.00001423 -0.00001324 2 17 Zn
0.75168218 0.24996843 0.00104613 2 18 Zn
0.49979850 0.25051293 0.25051210 2 19 Zn
0.75167842 0.00104135 0.24996803 2 20 Zn
0.62555972 0.12612516 0.12612540 1 21 O
0.87202884 0.37774957 0.12700920 1 22 O
0.87202688 0.12700824 0.37774694 1 23 O
0.61317392 0.38674002 0.38673907 1 24 O
0.50000023 0.00001047 0.49999058 2 25 Zn
0.74720353 0.25039116 0.50368876 2 26 Zn
0.50020147 0.25051367 0.74948715 2 27 Zn
0.75168413 -0.00103143 0.75003108 2 28 Zn
0.62374907 0.12476697 0.62637797 1 29 O
0.87427345 0.37462824 0.62537230 1 30 O
0.87627458 0.12611518 0.87388686 1 31 O
0.62374772 0.37362163 0.87523568 1 32 O
-0.00000446 0.50000552 -0.00001707 2 33 Zn
0.24831421 0.75003213 0.00104447 2 34 Zn
0.00258928 0.74981660 0.25018305 2 35 Zn
0.25279806 0.49630992 0.25038966 2 36 Zn
0.12796937 0.62225055 0.12700930 1 37 O
0.37443538 0.87387191 0.12612922 1 38 O
0.38682619 0.61325829 0.38673874 1 39 O
0.12797301 0.87298923 0.37774815 1 40 O
0.00000177 0.50000280 0.50000071 2 41 Zn
0.25280158 0.74961134 0.50368986 2 42 Zn
-0.00258544 0.74981858 0.74981800 2 43 Zn
0.25280188 0.50368993 0.74961017 2 44 Zn
0.12572945 0.62537260 0.62537234 1 45 O
0.37625513 0.87523628 0.62637770 1 46 O
0.37625369 0.62637816 0.87523677 1 47 O
0.12372320 0.87388864 0.87388987 1 48 O
0.49999821 0.49999261 0.00001008 2 49 Zn
0.75168576 0.75003181 -0.00103775 2 50 Zn
0.50019978 0.74948643 0.25051377 2 51 Zn
0.74720178 0.50368971 0.25039063 2 52 Zn
0.62374736 0.62637818 0.12476625 1 53 O
0.87627519 0.87388644 0.12611641 1 54 O
0.87427223 0.62537266 0.37462883 1 55 O
0.62374716 0.87523405 0.37362191 1 56 O
0.74720083 0.74961018 0.49631066 2 57 Zn
0.49980084 0.74948546 0.74948554 2 58 Zn
0.74720040 0.49630966 0.74960973 2 59 Zn
0.61317322 0.61325876 0.61325932 1 60 O
0.87202532 0.87298907 0.62225519 1 61 O
0.87202605 0.62225550 0.87298782 1 62 O
0.62556694 0.87386746 0.87386834 1 63 O
0.49999994 0.49999887 0.49999947 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
New_DM. Step: 12
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.1988 -60053.1875 -60053.2089 0.0103 -3.4663
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
siesta: 2 -60053.2063 -60053.1916 -60053.2132 0.0086 -3.4668
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
siesta: 3 -60053.1967 -60053.1911 -60053.2123 0.0060 -3.4666
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
siesta: 4 -60053.1967 -60053.1914 -60053.2128 0.0055 -3.4665
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
siesta: 5 -60053.1963 -60053.1945 -60053.2159 0.0012 -3.4663
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
siesta: 6 -60053.1963 -60053.1959 -60053.2173 0.0002 -3.4664
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
siesta: E_KS(eV) = -60053.1959
siesta: Atomic forces (eV/Ang):
1 -0.000212 0.001278 0.001892
2 -0.048545 -0.019237 0.023940
3 -0.010307 0.041147 0.041156
4 -0.048575 0.024292 -0.019269
5 0.003467 -0.013085 -0.013091
6 0.018586 0.024805 -0.004092
7 0.018552 -0.003889 0.024881
8 -0.028020 0.031960 0.031925
9 -0.000439 -0.001627 0.000127
10 -0.003402 0.006363 -0.078122
11 0.010287 0.040975 -0.041220
12 -0.048964 -0.024893 0.019068
13 -0.021364 0.061978 0.017729
14 0.064718 -0.003900 0.003819
15 0.052152 0.059111 -0.059270
16 -0.021086 -0.018038 -0.062262
17 -0.000046 -0.001766 -0.001712
18 0.048450 -0.019230 -0.024061
19 0.039446 -0.123423 -0.123440
20 0.048373 -0.024335 -0.019253
21 -0.052507 0.059170 0.059179
22 0.021321 -0.017725 0.061957
23 0.021332 0.061975 -0.017809
24 -0.064790 -0.003958 -0.003847
25 -0.000118 0.001043 -0.000843
26 0.003275 0.006207 0.078192
27 -0.039277 -0.123347 0.123362
28 0.048814 0.025085 0.019520
29 -0.018777 -0.003680 -0.024960
30 0.027997 0.031967 -0.031836
31 -0.003217 -0.013242 0.013695
32 -0.018607 0.024752 0.003948
33 -0.000183 0.000482 -0.001423
34 -0.048740 0.019024 -0.024340
35 0.010252 -0.041190 0.040971
36 -0.003533 -0.078126 0.006349
37 -0.021228 0.017696 0.061991
38 0.052264 -0.059346 0.059268
39 0.064759 0.003866 -0.003802
40 -0.021089 -0.062246 -0.018041
41 0.000156 0.000436 0.000043
42 -0.002915 -0.006371 0.078327
43 -0.010092 -0.040864 -0.040949
44 -0.002935 0.078368 -0.006276
45 -0.027898 -0.031776 -0.031808
46 0.018744 0.004119 -0.024913
47 0.018667 -0.024849 0.004160
48 0.003077 0.013691 0.013699
49 -0.000282 -0.000657 0.001088
50 0.048878 0.019237 0.024989
51 -0.039397 0.123393 -0.123418
52 0.003261 0.078244 0.006195
53 -0.018574 -0.024732 -0.003821
54 -0.003439 0.013510 -0.013364
55 0.027974 -0.031827 0.031889
56 -0.018688 0.003833 0.024785
57 0.002992 -0.006334 -0.078183
58 0.039217 0.123350 0.123397
59 0.003020 -0.078262 -0.006290
60 -0.064721 0.003789 0.003771
61 0.020881 -0.062327 0.018172
62 0.020907 0.018090 -0.062411
63 -0.051781 -0.059133 -0.059410
64 -0.000009 0.000003 -0.000056
----------------------------------------
Tot -0.001939 -0.000181 -0.000107
----------------------------------------
Max 0.123440
Res 0.041549 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.123440 constrained
Stress-tensor-Voigt (kbar): -34.52 -44.51 -44.51 0.00 0.00 0.00
(Free)E + p*V (eV/cell) -60032.6530
Target enthalpy (eV/cell) -60053.2174
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
6 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
7 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
8 6.805 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
13 6.802 1.858 -0.042 1.752 1.756 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.788 1.821 -0.028 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.802 1.858 -0.042 1.752 1.752 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.802 1.858 -0.042 1.756 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
21 6.802 1.858 -0.042 1.752 1.752 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.802 1.858 -0.042 1.756 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
23 6.802 1.858 -0.042 1.752 1.756 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.788 1.821 -0.028 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
30 6.805 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
31 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
32 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
37 6.802 1.858 -0.042 1.756 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
38 6.802 1.858 -0.042 1.752 1.752 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.788 1.821 -0.028 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.802 1.858 -0.042 1.752 1.756 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.805 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
46 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
47 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
48 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
53 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
54 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
55 6.805 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
56 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
60 6.788 1.821 -0.028 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.802 1.858 -0.042 1.752 1.756 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.802 1.858 -0.042 1.756 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
63 6.802 1.858 -0.042 1.752 1.752 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
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 0.407 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.230 0.230 0.233
2 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
3 11.208 0.406 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.229 0.227 0.232
9 11.207 0.411 0.199 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.227 0.222 0.232
10 11.192 0.388 0.216 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.208 0.406 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.206 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.229 0.227 0.232
17 11.206 0.413 0.197 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.226 0.226 0.228
18 11.206 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
19 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.206 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.229 0.227 0.232
25 11.200 0.393 0.207 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.005 0.006 0.004 0.229 0.227 0.231
26 11.192 0.388 0.216 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.229 0.227 0.232
33 11.207 0.411 0.199 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.222 0.227 0.232
34 11.206 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
35 11.208 0.406 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.192 0.388 0.216 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.204 0.407 0.199 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.226 0.226 0.233
42 11.192 0.388 0.216 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.208 0.406 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.192 0.388 0.216 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.200 0.393 0.207 1.973 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.231
50 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.232
51 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.192 0.388 0.216 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.388 0.216 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.192 0.388 0.216 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.105 0.508 0.032 0.204 0.204 0.208 0.098 0.098 0.099
0.136 0.132 0.126 0.136 0.128
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 94 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
0.00000133 0.00000898 0.00001094 2 1 Zn
0.24902350 0.24999428 -0.00084688 2 2 Zn
-0.00235938 0.25025198 0.25025173 2 3 Zn
0.24902409 -0.00084399 0.24999405 2 4 Zn
0.12431134 0.12599903 0.12599823 1 5 O
0.37650621 0.37390318 0.12486356 1 6 O
0.37650791 0.12486374 0.37390341 1 7 O
0.12565618 0.37480845 0.37480920 1 8 O
-0.00000366 -0.00000857 0.50000080 2 9 Zn
0.25280487 0.25048953 0.49621821 2 10 Zn
0.00235926 0.25025062 0.74974867 2 11 Zn
0.24902257 0.00084284 0.75000596 2 12 Zn
0.12811569 0.12723487 0.62253062 1 13 O
0.38731391 0.38664533 0.61335405 1 14 O
0.37508480 0.12632395 0.87367491 1 15 O
0.12811648 0.37746926 0.87276299 1 16 O
0.49999978 -0.00000833 -0.00000779 2 17 Zn
0.75097529 0.24999426 0.00084676 2 18 Zn
0.49964659 0.25016116 0.25016069 2 19 Zn
0.75097284 0.00084364 0.24999376 2 20 Zn
0.62491301 0.12632219 0.12632267 1 21 O
0.87188399 0.37746918 0.12723579 1 22 O
0.87188286 0.12723503 0.37746743 1 23 O
0.61268626 0.38664564 0.38664512 1 24 O
0.50000027 0.00000602 0.49999467 2 25 Zn
0.74719617 0.25049066 0.50378137 2 26 Zn
0.50035347 0.25016151 0.74983899 2 27 Zn
0.75097578 -0.00083821 0.75000566 2 28 Zn
0.62349106 0.12486354 0.62609398 1 29 O
0.87434428 0.37480891 0.62519131 1 30 O
0.87569083 0.12599744 0.87400452 1 31 O
0.62349032 0.37390544 0.87513810 1 32 O
-0.00000290 0.50000329 -0.00000931 2 33 Zn
0.24902241 0.75000577 0.00084587 2 34 Zn
0.00235913 0.74974844 0.25025111 2 35 Zn
0.25280491 0.49621744 0.25048996 2 36 Zn
0.12811506 0.62253037 0.12723594 1 37 O
0.37508424 0.87367620 0.12632456 1 38 O
0.38731371 0.61335344 0.38664509 1 39 O
0.12811708 0.87276352 0.37746814 1 40 O
0.00000131 0.50000172 0.50000043 2 41 Zn
0.25280747 0.74951047 0.50378218 2 42 Zn
-0.00235622 0.74974962 0.74974950 2 43 Zn
0.25280759 0.50378245 0.74950979 2 44 Zn
0.12565760 0.62519151 0.62519114 1 45 O
0.37651141 0.87513835 0.62609419 1 46 O
0.37651048 0.62609467 0.87513863 1 47 O
0.12430835 0.87400481 0.87400584 1 48 O
0.49999892 0.49999603 0.00000578 2 49 Zn
0.75097730 0.75000611 -0.00084159 2 50 Zn
0.50035226 0.74983841 0.25016169 2 51 Zn
0.74719516 0.50378219 0.25049051 2 52 Zn
0.62349005 0.62609433 0.12486301 1 53 O
0.87569097 0.87400372 0.12599789 1 54 O
0.87434347 0.62519175 0.37480944 1 55 O
0.62348993 0.87513705 0.37390569 1 56 O
0.74719434 0.74951004 0.49621847 2 57 Zn
0.49964832 0.74983801 0.74983814 2 58 Zn
0.74719414 0.49621754 0.74950969 2 59 Zn
0.61268553 0.61335339 0.61335367 1 60 O
0.87188184 0.87276347 0.62253402 1 61 O
0.87188229 0.62253383 0.87276261 1 62 O
0.62491725 0.87367362 0.87367445 1 63 O
0.49999974 0.49999908 0.49999934 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
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 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2027 -60053.2064 -60053.2279 0.0135 -3.4660
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
siesta: 2 -60053.2089 -60053.1964 -60053.2176 0.0077 -3.4655
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
siesta: 3 -60053.2016 -60053.2019 -60053.2235 0.0055 -3.4658
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
siesta: 4 -60053.2009 -60053.2013 -60053.2228 0.0042 -3.4659
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
siesta: 5 -60053.2005 -60053.1991 -60053.2205 0.0009 -3.4662
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
siesta: 6 -60053.2002 -60053.1993 -60053.2207 0.0002 -3.4660
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
siesta: E_KS(eV) = -60053.1993
siesta: Atomic forces (eV/Ang):
1 0.000029 0.000705 0.001088
2 -0.047877 -0.006743 0.011922
3 -0.001222 0.012905 0.012952
4 -0.047873 0.012183 -0.006691
5 -0.016816 -0.002867 -0.002898
6 -0.003031 0.010241 -0.002745
7 -0.003151 -0.002675 0.010268
8 -0.015824 0.013463 0.013418
9 -0.000215 -0.000800 0.000055
10 0.005156 0.004859 -0.046291
11 0.001154 0.012794 -0.012886
12 -0.047641 -0.012162 0.006478
13 -0.025785 0.021770 0.010509
14 0.019137 -0.012405 0.012323
15 0.006937 0.022348 -0.022381
16 -0.025618 -0.010666 -0.021977
17 -0.000040 -0.000774 -0.000759
18 0.047776 -0.006745 -0.011993
19 0.021123 -0.048391 -0.048420
20 0.048505 -0.011802 -0.006018
21 -0.007173 0.022363 0.022286
22 0.025761 -0.010525 0.021769
23 0.025718 0.021811 -0.010570
24 -0.019143 -0.012400 -0.012361
25 -0.000047 0.000531 -0.000426
26 -0.005222 0.004850 0.046316
27 -0.021057 -0.048323 0.048341
28 0.048392 0.011911 0.006010
29 0.003018 -0.002630 -0.010280
30 0.015828 0.013444 -0.013360
31 0.017043 -0.002969 0.003221
32 0.003086 0.010204 0.002798
33 -0.000177 0.000264 -0.000875
34 -0.047989 0.006653 -0.012135
35 0.001139 -0.012868 0.012823
36 0.005131 -0.046187 0.004808
37 -0.025726 0.010518 0.021792
38 0.006996 -0.022470 0.022371
39 0.019131 0.012319 -0.012328
40 -0.025592 -0.021971 -0.010659
41 0.000088 0.000328 0.000066
42 0.005384 -0.004841 0.046365
43 -0.001092 -0.012746 -0.012808
44 0.005375 0.046388 -0.004802
45 -0.015773 -0.013316 -0.013356
46 -0.003013 0.002914 -0.010273
47 -0.003040 -0.010235 0.002879
48 -0.017185 0.003214 0.003262
49 -0.000144 -0.000302 0.000605
50 0.047603 0.006571 0.012225
51 -0.021149 0.048369 -0.048373
52 -0.005269 0.046242 0.004739
53 0.003129 -0.010171 -0.002720
54 0.016936 0.003123 -0.003031
55 0.015835 -0.013356 0.013388
56 0.003046 0.002746 0.010194
57 -0.005381 -0.004875 -0.046318
58 0.021087 0.048312 0.048327
59 -0.005398 -0.046236 -0.004779
60 -0.019117 0.012281 0.012260
61 0.025534 -0.022006 0.010736
62 0.025534 0.010702 -0.022048
63 -0.006725 -0.022333 -0.022502
64 0.000012 0.000011 -0.000006
----------------------------------------
Tot 0.000118 0.000544 -0.000478
----------------------------------------
Max 0.048505
Res 0.020514 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.048505 constrained
Stress-tensor-Voigt (kbar): -34.56 -44.56 -44.55 -0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60032.6358
Target enthalpy (eV/cell) -60053.2207
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
6 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
7 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
8 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
13 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.788 1.821 -0.028 1.749 1.749 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.803 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
21 6.803 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
23 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.788 1.821 -0.028 1.749 1.749 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
30 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
31 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
32 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
37 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
38 6.803 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.788 1.821 -0.028 1.749 1.749 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
46 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
47 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
48 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
53 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
54 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
55 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
56 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
60 6.788 1.821 -0.028 1.749 1.749 1.748 -0.093 -0.093 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
63 6.803 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.215 0.410 0.200 1.974 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.229 0.229 0.233
2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
9 11.211 0.416 0.196 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.227 0.222 0.233
10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
17 11.206 0.410 0.199 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.228
18 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
25 11.197 0.389 0.209 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.005 0.006 0.004 0.229 0.227 0.231
26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
33 11.211 0.416 0.197 1.974 1.975 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.222 0.227 0.233
34 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.201 0.403 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.225 0.225 0.233
42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.197 0.389 0.209 1.973 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.231
50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.103 0.505 0.032 0.203 0.203 0.209 0.098 0.098 0.098
0.136 0.132 0.126 0.136 0.128
mulliken: Qtot = 567.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0059
* Maximum dynamic memory allocated = 94 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
0.00000175 0.00001700 0.00002190 2 1 Zn
0.24832624 0.24993878 -0.00089459 2 2 Zn
-0.00250328 0.25028857 0.25028863 2 3 Zn
0.24832710 -0.00088904 0.24993931 2 4 Zn
0.12386835 0.12605250 0.12605147 1 5 O
0.37633416 0.37379465 0.12479075 1 6 O
0.37633557 0.12479102 0.37379491 1 7 O
0.12560696 0.37478118 0.37478198 1 8 O
-0.00000607 -0.00001767 0.50000145 2 9 Zn
0.25283035 0.25045867 0.49599741 2 10 Zn
0.00250246 0.25028610 0.74971239 2 11 Zn
0.24832616 0.00088731 0.75005984 2 12 Zn
0.12788023 0.12722969 0.62242697 1 13 O
0.38713536 0.38662720 0.61337139 1 14 O
0.37474003 0.12634119 0.87365723 1 15 O
0.12788244 0.37757222 0.87276582 1 16 O
0.49999926 -0.00001645 -0.00001554 2 17 Zn
0.75167141 0.24993873 0.00089368 2 18 Zn
0.49985899 0.25008169 0.25008083 2 19 Zn
0.75167240 0.00089071 0.24994262 2 20 Zn
0.62525551 0.12633845 0.12633833 1 21 O
0.87211903 0.37757295 0.12723096 1 22 O
0.87211715 0.12723033 0.37757041 1 23 O
0.61286508 0.38662780 0.38662725 1 24 O
0.49999997 0.00001183 0.49998970 2 25 Zn
0.74717033 0.25046048 0.50400236 2 26 Zn
0.50014140 0.25008268 0.74991812 2 27 Zn
0.75167633 -0.00088197 0.75005657 2 28 Zn
0.62366172 0.12479053 0.62620135 1 29 O
0.87439378 0.37478175 0.62521917 1 30 O
0.87613604 0.12604966 0.87395385 1 31 O
0.62366101 0.37379773 0.87521271 1 32 O
-0.00000485 0.50000618 -0.00001913 2 33 Zn
0.24832427 0.75006107 0.00089149 2 34 Zn
0.00250238 0.74971224 0.25028711 2 35 Zn
0.25283052 0.49599714 0.25045906 2 36 Zn
0.12787973 0.62242689 0.12723121 1 37 O
0.37473943 0.87365852 0.12634187 1 38 O
0.38713491 0.61337035 0.38662724 1 39 O
0.12788348 0.87276662 0.37757089 1 40 O
0.00000209 0.50000432 0.50000099 2 41 Zn
0.25283512 0.74954152 0.50400363 2 42 Zn
-0.00249864 0.74971462 0.74971385 2 43 Zn
0.25283529 0.50400392 0.74954078 2 44 Zn
0.12560902 0.62521969 0.62521915 1 45 O
0.37634181 0.87521386 0.62620132 1 46 O
0.37634042 0.62620201 0.87521406 1 47 O
0.12386148 0.87395498 0.87395641 1 48 O
0.49999767 0.49999220 0.00001194 2 49 Zn
0.75167335 0.75006053 -0.00088522 2 50 Zn
0.50013937 0.74991762 0.25008251 2 51 Zn
0.74716861 0.50400282 0.25045944 2 52 Zn
0.62366094 0.62620227 0.12478935 1 53 O
0.87613584 0.87395269 0.12605021 1 54 O
0.87439277 0.62521959 0.37478197 1 55 O
0.62366029 0.87521101 0.37379793 1 56 O
0.74716706 0.74954045 0.49599722 2 57 Zn
0.49986088 0.74991655 0.74991673 2 58 Zn
0.74716663 0.49599673 0.74954061 2 59 Zn
0.61286452 0.61337038 0.61337070 1 60 O
0.87211475 0.87276630 0.62243243 1 61 O
0.87211537 0.62243233 0.87276495 1 62 O
0.62526412 0.87365564 0.87365549 1 63 O
0.49999993 0.49999902 0.49999938 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
New_DM. Step: 14
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2043 -60053.2005 -60053.2218 0.0025 -3.4660
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
siesta: 2 -60053.2059 -60053.2030 -60053.2243 0.0024 -3.4657
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
siesta: 3 -60053.2040 -60053.2019 -60053.2233 0.0013 -3.4659
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
siesta: 4 -60053.2041 -60053.2024 -60053.2237 0.0011 -3.4659
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
siesta: 5 -60053.2039 -60053.2034 -60053.2247 0.0004 -3.4659
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
siesta: E_KS(eV) = -60053.2038
siesta: Atomic forces (eV/Ang):
1 -0.000199 0.001866 0.002780
2 -0.042222 -0.001095 0.012682
3 -0.005057 0.023980 0.023824
4 -0.042188 0.012854 -0.001265
5 -0.008129 -0.005386 -0.005403
6 0.007000 -0.003889 -0.011185
7 0.007042 -0.011063 -0.003825
8 -0.018275 0.016464 0.016424
9 -0.000215 -0.001513 0.000016
10 -0.005641 0.002468 -0.018097
11 0.004995 0.023656 -0.023902
12 -0.042531 -0.013216 0.001310
13 -0.005140 0.035584 -0.000329
14 0.033003 -0.005345 0.005237
15 0.002885 0.011018 -0.011154
16 -0.004840 -0.000018 -0.035953
17 -0.000355 -0.001572 -0.001489
18 0.042822 -0.002260 -0.014010
19 0.011706 -0.033028 -0.033025
20 0.042582 -0.014046 -0.002947
21 -0.003102 0.010736 0.011038
22 0.005095 0.000280 0.035672
23 0.005245 0.035855 0.000388
24 -0.032969 -0.005374 -0.005331
25 -0.000100 0.001269 -0.000860
26 0.005511 0.002390 0.018195
27 -0.011491 -0.032905 0.032976
28 0.042346 0.013554 0.002007
29 -0.007160 -0.011128 0.003682
30 0.018290 0.016560 -0.016348
31 0.008503 -0.005775 0.005902
32 -0.007177 -0.003707 0.011265
33 -0.000269 0.000591 -0.001872
34 -0.042468 0.001147 -0.012959
35 0.004989 -0.023910 0.023619
36 -0.005689 -0.018198 0.002449
37 -0.005089 -0.000312 0.035660
38 0.002874 -0.011187 0.011100
39 0.033006 0.005302 -0.005306
40 -0.004881 -0.035932 -0.000010
41 0.000123 0.000525 0.000097
42 -0.005199 -0.002403 0.018189
43 -0.004720 -0.023630 -0.023594
44 -0.005228 0.018203 -0.002370
45 -0.018134 -0.016275 -0.016315
46 0.007427 0.011395 0.003606
47 0.007305 0.003763 0.011426
48 -0.008790 0.006184 0.006095
49 -0.000234 -0.000704 0.001212
50 0.042384 0.001431 0.013311
51 -0.011640 0.032973 -0.032920
52 0.005534 0.018218 0.002409
53 -0.007116 0.003749 -0.011078
54 0.008353 0.005777 -0.005694
55 0.018231 -0.016309 0.016438
56 -0.007135 0.011204 -0.003746
57 0.005182 -0.002425 -0.018214
58 0.011520 0.032924 0.032930
59 0.005300 -0.018279 -0.002437
60 -0.033017 0.005277 0.005257
61 0.004880 -0.036194 -0.000068
62 0.004675 0.000167 -0.036044
63 -0.002423 -0.011129 -0.011474
64 -0.000029 -0.000092 -0.000081
----------------------------------------
Tot -0.000042 -0.000936 -0.002110
----------------------------------------
Max 0.042822
Res 0.016819 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.042822 constrained
Stress-tensor-Voigt (kbar): -34.74 -44.51 -44.50 -0.00 0.01 -0.00
(Free)E + p*V (eV/cell) -60032.6263
Target enthalpy (eV/cell) -60053.2251
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
6 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
7 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
8 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
13 6.802 1.858 -0.042 1.752 1.755 1.744 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.803 1.858 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.802 1.858 -0.042 1.755 1.752 1.744 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
21 6.803 1.858 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.802 1.858 -0.042 1.755 1.752 1.744 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
23 6.802 1.858 -0.042 1.752 1.755 1.744 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
30 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
31 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
32 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
37 6.802 1.858 -0.042 1.755 1.752 1.744 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
38 6.803 1.858 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.802 1.858 -0.042 1.752 1.755 1.744 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
46 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
47 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
48 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
53 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
54 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
55 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
56 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
60 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.802 1.858 -0.042 1.752 1.755 1.744 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.802 1.858 -0.042 1.755 1.752 1.744 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
63 6.803 1.858 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
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 0.407 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.229 0.229 0.233
2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.207 0.405 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
9 11.209 0.413 0.198 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.228 0.223 0.232
10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.207 0.405 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
17 11.207 0.413 0.197 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.226 0.226 0.228
18 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.189 0.382 0.218 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
25 11.199 0.391 0.208 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.005 0.006 0.004 0.229 0.227 0.231
26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.189 0.382 0.218 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.228 0.227 0.232
33 11.209 0.413 0.198 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.223 0.228 0.232
34 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.207 0.405 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.201 0.403 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.225 0.225 0.233
42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.207 0.405 0.202 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.199 0.391 0.208 1.973 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.231
50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.189 0.382 0.218 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.189 0.382 0.218 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.227
59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.105 0.507 0.032 0.204 0.204 0.209 0.098 0.098 0.098
0.136 0.132 0.126 0.136 0.128
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 95 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
0.00000243 0.00002985 0.00003944 2 1 Zn
0.24721063 0.24984998 -0.00097093 2 2 Zn
-0.00273351 0.25034712 0.25034767 2 3 Zn
0.24721191 -0.00096111 0.24985172 2 4 Zn
0.12315955 0.12613805 0.12613666 1 5 O
0.37605888 0.37362100 0.12467426 1 6 O
0.37605982 0.12467467 0.37362132 1 7 O
0.12552821 0.37473755 0.37473842 1 8 O
-0.00000992 -0.00003222 0.50000249 2 9 Zn
0.25287112 0.25040929 0.49564412 2 10 Zn
0.00273157 0.25034287 0.74965434 2 11 Zn
0.24721191 0.00095846 0.75014606 2 12 Zn
0.12750351 0.12722142 0.62226112 1 13 O
0.38684968 0.38659820 0.61339913 1 14 O
0.37418841 0.12636879 0.87362895 1 15 O
0.12750797 0.37773696 0.87277036 1 16 O
0.49999843 -0.00002943 -0.00002795 2 17 Zn
0.75278521 0.24984989 0.00096875 2 18 Zn
0.50019883 0.24995453 0.24995305 2 19 Zn
0.75279170 0.00096602 0.24986081 2 20 Zn
0.62580353 0.12636446 0.12636339 1 21 O
0.87249508 0.37773899 0.12722323 1 22 O
0.87249202 0.12722282 0.37773519 1 23 O
0.61315119 0.38659924 0.38659867 1 24 O
0.49999951 0.00002112 0.49998175 2 25 Zn
0.74712900 0.25041219 0.50435593 2 26 Zn
0.49980210 0.24995656 0.75004473 2 27 Zn
0.75279722 -0.00095198 0.75013801 2 28 Zn
0.62393477 0.12467371 0.62637316 1 29 O
0.87447299 0.37473828 0.62526375 1 30 O
0.87684838 0.12613320 0.87387277 1 31 O
0.62393412 0.37362538 0.87533210 1 32 O
-0.00000797 0.50001082 -0.00003485 2 33 Zn
0.24720725 0.75014954 0.00096448 2 34 Zn
0.00273157 0.74965431 0.25034470 2 35 Zn
0.25287150 0.49564467 0.25040962 2 36 Zn
0.12750319 0.62226133 0.12722366 1 37 O
0.37418775 0.87363023 0.12636957 1 38 O
0.38684883 0.61339740 0.38659867 1 39 O
0.12750973 0.87277159 0.37773529 1 40 O
0.00000334 0.50000848 0.50000190 2 41 Zn
0.25287936 0.74959120 0.50435796 2 42 Zn
-0.00272652 0.74965862 0.74965682 2 43 Zn
0.25287962 0.50435828 0.74959036 2 44 Zn
0.12553128 0.62526478 0.62526396 1 45 O
0.37607044 0.87533469 0.62637272 1 46 O
0.37606832 0.62637377 0.87533475 1 47 O
0.12314649 0.87387524 0.87387733 1 48 O
0.49999566 0.49998607 0.00002179 2 49 Zn
0.75278705 0.75014760 -0.00095502 2 50 Zn
0.49979875 0.75004436 0.24995583 2 51 Zn
0.74712613 0.50435582 0.25040973 2 52 Zn
0.62393436 0.62637498 0.12467150 1 53 O
0.87684763 0.87387104 0.12613391 1 54 O
0.87447167 0.62526412 0.37473803 1 55 O
0.62393286 0.87532935 0.37362551 1 56 O
0.74712341 0.74958911 0.49564322 2 57 Zn
0.50020097 0.75004220 0.75004248 2 58 Zn
0.74712261 0.49564344 0.74959009 2 59 Zn
0.61315089 0.61339756 0.61339794 1 60 O
0.87248740 0.87277083 0.62226989 1 61 O
0.87248830 0.62226993 0.87276871 1 62 O
0.62581911 0.87362688 0.87362517 1 63 O
0.50000023 0.49999892 0.49999945 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
New_DM. Step: 15
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2059 -60053.2036 -60053.2249 0.0150 -3.4660
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
siesta: 2 -60053.2097 -60053.2024 -60053.2236 0.0041 -3.4653
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
siesta: 3 -60053.2068 -60053.2034 -60053.2248 0.0035 -3.4655
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
siesta: 4 -60053.2050 -60053.2035 -60053.2249 0.0014 -3.4657
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
siesta: 5 -60053.2048 -60053.2035 -60053.2248 0.0007 -3.4658
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
siesta: 6 -60053.2046 -60053.2038 -60053.2250 0.0003 -3.4659
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
siesta: E_KS(eV) = -60053.2038
siesta: Atomic forces (eV/Ang):
1 0.000218 0.007591 0.009635
2 0.013343 0.007605 0.027843
3 -0.008759 0.044644 0.044202
4 0.013327 0.028329 0.007541
5 0.009184 -0.011584 -0.011627
6 0.023548 -0.025133 -0.023848
7 0.023798 -0.023642 -0.025059
8 -0.024349 0.021470 0.021472
9 -0.001199 -0.005537 0.000561
10 -0.021361 0.002583 0.025122
11 0.008660 0.043655 -0.044111
12 0.012638 -0.028981 -0.007099
13 0.025491 0.059833 -0.014944
14 0.059607 0.005560 -0.005778
15 -0.004349 -0.006072 0.005817
16 0.026032 0.014426 -0.060371
17 -0.000228 -0.006505 -0.006738
18 -0.013221 0.007589 -0.027930
19 0.008060 -0.027589 -0.027502
20 -0.014093 -0.028293 0.005721
21 0.003957 -0.006808 -0.005907
22 -0.025510 0.014855 0.059900
23 -0.025096 0.060342 0.015277
24 -0.059632 0.005562 0.005610
25 0.000178 0.002810 -0.002113
26 0.021055 0.002590 -0.024853
27 -0.007719 -0.027241 0.027429
28 -0.013481 0.029609 -0.005641
29 -0.023978 -0.023946 0.024734
30 0.024233 0.021637 -0.021339
31 -0.008553 -0.012373 0.012599
32 -0.024165 -0.024730 0.024118
33 -0.001180 0.001968 -0.006757
34 0.012915 -0.007542 -0.028613
35 0.008684 -0.044229 0.043597
36 -0.021379 0.024854 0.002536
37 0.025528 -0.014852 0.059916
38 -0.004467 0.005952 -0.005940
39 0.059583 -0.005676 0.005595
40 0.025944 -0.060296 0.014297
41 0.000212 0.000804 0.000182
42 -0.020797 -0.002398 -0.024651
43 -0.008252 -0.043687 -0.043478
44 -0.020868 -0.024671 -0.002365
45 -0.024089 -0.021162 -0.021204
46 0.024525 0.024049 0.024570
47 0.024316 0.024818 0.024192
48 0.008202 0.013076 0.012846
49 -0.000212 -0.001409 0.002559
50 -0.012852 -0.007161 0.029080
51 -0.007790 0.027368 -0.027225
52 0.021551 -0.024724 0.002390
53 -0.024075 0.024820 -0.023769
54 -0.008858 0.012360 -0.012058
55 0.024066 -0.021213 0.021425
56 -0.024011 0.024032 -0.024846
57 0.020850 -0.002491 0.024613
58 0.007598 0.027332 0.027340
59 0.020990 0.024432 -0.002480
60 -0.059518 -0.005617 -0.005658
61 -0.025865 -0.060853 -0.014705
62 -0.026321 -0.014012 -0.060515
63 0.005048 0.005706 0.005099
64 -0.000088 -0.000249 -0.000187
----------------------------------------
Tot -0.002979 0.001586 -0.001490
----------------------------------------
Max 0.060853
Res 0.024122 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.060853 constrained
Stress-tensor-Voigt (kbar): -34.93 -44.57 -44.57 0.00 -0.01 0.00
(Free)E + p*V (eV/cell) -60032.5739
Target enthalpy (eV/cell) -60053.2250
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.805 1.859 -0.043 1.753 1.753 1.749 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
6 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
7 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.008 0.005 0.009
8 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
13 6.803 1.858 -0.042 1.752 1.755 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.786 1.821 -0.027 1.747 1.747 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.803 1.858 -0.042 1.755 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
21 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.803 1.858 -0.042 1.755 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
23 6.803 1.858 -0.042 1.752 1.755 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.786 1.821 -0.027 1.747 1.747 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.008 0.005 0.009
30 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
31 6.805 1.859 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
32 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
37 6.803 1.858 -0.042 1.755 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
38 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.786 1.821 -0.027 1.747 1.747 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.803 1.858 -0.042 1.752 1.755 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
46 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.008 0.005 0.009
47 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
48 6.805 1.859 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
53 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
54 6.805 1.859 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
55 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
56 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.008 0.005 0.009
60 6.786 1.821 -0.027 1.747 1.747 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.803 1.858 -0.042 1.752 1.755 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.803 1.858 -0.042 1.755 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
63 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.212 0.402 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.230 0.230 0.233
2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
9 11.207 0.409 0.200 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.228 0.223 0.232
10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
17 11.209 0.419 0.195 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.226 0.226 0.229
18 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
25 11.200 0.394 0.206 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.005 0.006 0.004 0.229 0.227 0.231
26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
33 11.207 0.409 0.200 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.223 0.228 0.232
34 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.201 0.402 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.225 0.225 0.233
42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.200 0.394 0.206 1.973 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.231
50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.109 0.509 0.032 0.204 0.204 0.209 0.097 0.097 0.099
0.136 0.132 0.126 0.136 0.128
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 95 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
0.00000217 0.00002488 0.00003265 2 1 Zn
0.24764268 0.24988437 -0.00094136 2 2 Zn
-0.00264435 0.25032444 0.25032480 2 3 Zn
0.24764380 -0.00093320 0.24988564 2 4 Zn
0.12343405 0.12610492 0.12610367 1 5 O
0.37616549 0.37368825 0.12471938 1 6 O
0.37616661 0.12471973 0.37368855 1 7 O
0.12555871 0.37475445 0.37475529 1 8 O
-0.00000843 -0.00002658 0.50000209 2 9 Zn
0.25285533 0.25042841 0.49578094 2 10 Zn
0.00264284 0.25032088 0.74967682 2 11 Zn
0.24764343 0.00093090 0.75011267 2 12 Zn
0.12764941 0.12722462 0.62232535 1 13 O
0.38696032 0.38660943 0.61338839 1 14 O
0.37440204 0.12635810 0.87363991 1 15 O
0.12765299 0.37767316 0.87276860 1 16 O
0.49999875 -0.00002440 -0.00002315 2 17 Zn
0.75235386 0.24988429 0.00093968 2 18 Zn
0.50006722 0.25000378 0.25000254 2 19 Zn
0.75235822 0.00093686 0.24989250 2 20 Zn
0.62559130 0.12635439 0.12635369 1 21 O
0.87234945 0.37767469 0.12722622 1 22 O
0.87234684 0.12722573 0.37767138 1 23 O
0.61304039 0.38661030 0.38660974 1 24 O
0.49999969 0.00001752 0.49998483 2 25 Zn
0.74714501 0.25043089 0.50421900 2 26 Zn
0.49993350 0.25000540 0.74999570 2 27 Zn
0.75236312 -0.00092487 0.75010647 2 28 Zn
0.62382902 0.12471895 0.62630662 1 29 O
0.87444232 0.37475511 0.62524649 1 30 O
0.87657250 0.12610085 0.87390417 1 31 O
0.62382835 0.37369213 0.87528586 1 32 O
-0.00000676 0.50000902 -0.00002876 2 33 Zn
0.24763985 0.75011528 0.00093621 2 34 Zn
0.00264281 0.74967674 0.25032240 2 35 Zn
0.25285563 0.49578117 0.25042876 2 36 Zn
0.12764902 0.62232545 0.12722659 1 37 O
0.37440141 0.87364119 0.12635885 1 38 O
0.38695962 0.61338692 0.38660973 1 39 O
0.12765448 0.87276967 0.37767162 1 40 O
0.00000285 0.50000687 0.50000155 2 41 Zn
0.25286222 0.74957196 0.50422074 2 42 Zn
-0.00263827 0.74968031 0.74967890 2 43 Zn
0.25286245 0.50422104 0.74957116 2 44 Zn
0.12556139 0.62524732 0.62524660 1 45 O
0.37617554 0.87528790 0.62630634 1 46 O
0.37617369 0.62630725 0.87528801 1 47 O
0.12342340 0.87390612 0.87390796 1 48 O
0.49999644 0.49998844 0.00001797 2 49 Zn
0.75235574 0.75011388 -0.00092799 2 50 Zn
0.49993066 0.74999528 0.25000489 2 51 Zn
0.74714258 0.50421911 0.25042898 2 52 Zn
0.62382847 0.62630809 0.12471714 1 53 O
0.87657197 0.87390266 0.12610149 1 54 O
0.87444111 0.62524687 0.37475505 1 55 O
0.62382730 0.87528352 0.37369228 1 56 O
0.74714032 0.74957027 0.49578032 2 57 Zn
0.50006926 0.74999354 0.74999378 2 58 Zn
0.74713966 0.49578026 0.74957093 2 59 Zn
0.61303999 0.61338703 0.61338739 1 60 O
0.87234308 0.87276907 0.62233284 1 61 O
0.87234387 0.62233283 0.87276725 1 62 O
0.62560417 0.87363802 0.87363691 1 63 O
0.50000012 0.49999896 0.49999942 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
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 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2053 -60053.2044 -60053.2257 0.0066 -3.4658
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
siesta: 2 -60053.2059 -60053.2048 -60053.2261 0.0016 -3.4660
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
siesta: 3 -60053.2055 -60053.2049 -60053.2262 0.0021 -3.4660
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
siesta: 4 -60053.2051 -60053.2049 -60053.2262 0.0006 -3.4659
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
siesta: 5 -60053.2051 -60053.2049 -60053.2262 0.0003 -3.4659
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
siesta: E_KS(eV) = -60053.2050
siesta: Atomic forces (eV/Ang):
1 0.000134 0.005266 0.006542
2 -0.006863 0.009187 0.021157
3 -0.006707 0.035987 0.035650
4 -0.006880 0.021686 0.008988
5 0.002122 -0.010138 -0.010208
6 0.017227 -0.017805 -0.019284
7 0.017363 -0.019127 -0.017753
8 -0.022668 0.019020 0.018958
9 -0.000782 -0.003278 0.000384
10 -0.018023 0.003933 0.011890
11 0.006626 0.035395 -0.035813
12 -0.007501 -0.022161 -0.008818
13 0.014676 0.051353 -0.009022
14 0.050656 0.001514 -0.001624
15 -0.004175 -0.000626 0.000389
16 0.015247 0.008602 -0.051943
17 -0.000347 -0.004418 -0.004107
18 0.006945 0.008943 -0.021324
19 0.007398 -0.028200 -0.028140
20 0.006393 -0.021588 0.007728
21 0.004069 -0.001133 -0.000474
22 -0.014708 0.008930 0.051425
23 -0.014386 0.051762 0.009297
24 -0.050717 0.001458 0.001505
25 0.000223 0.001733 -0.001199
26 0.017830 0.003881 -0.011679
27 -0.007149 -0.027991 0.028128
28 0.007021 0.022684 -0.007609
29 -0.017553 -0.019255 0.017453
30 0.022547 0.019091 -0.018894
31 -0.001484 -0.010808 0.010962
32 -0.017659 -0.017485 0.019414
33 -0.000728 0.001153 -0.004122
34 -0.007333 -0.009159 -0.021811
35 0.006675 -0.035846 0.035338
36 -0.018123 0.011653 0.003878
37 0.014741 -0.008934 0.051408
38 -0.004263 0.000472 -0.000494
39 0.050696 -0.001483 0.001543
40 0.015178 -0.051916 0.008556
41 0.000175 0.000667 0.000139
42 -0.017643 -0.003792 -0.011530
43 -0.006250 -0.035367 -0.035268
44 -0.017714 -0.011533 -0.003767
45 -0.022429 -0.018734 -0.018779
46 0.017881 0.019411 0.017353
47 0.017743 0.017574 0.019487
48 0.001154 0.011444 0.011252
49 -0.000230 -0.001209 0.001681
50 0.007277 -0.008720 0.022269
51 -0.007343 0.028065 -0.027957
52 0.017936 -0.011686 0.003884
53 -0.017608 0.017541 -0.019125
54 -0.001788 0.010788 -0.010559
55 0.022427 -0.018783 0.018915
56 -0.017568 0.019360 -0.017568
57 0.017696 -0.003882 0.011521
58 0.007208 0.028021 0.028022
59 0.017811 0.011364 -0.003864
60 -0.050722 -0.001483 -0.001541
61 -0.015140 -0.052290 -0.008842
62 -0.015527 -0.008296 -0.052041
63 0.004820 0.000436 -0.000085
64 -0.000064 -0.000187 -0.000135
----------------------------------------
Tot -0.002178 0.001062 -0.000263
----------------------------------------
Max 0.052290
Res 0.019565 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.052290 constrained
Stress-tensor-Voigt (kbar): -34.72 -44.44 -44.44 -0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60032.6535
Target enthalpy (eV/cell) -60053.2263
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.804 1.859 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
6 6.808 1.856 -0.041 1.759 1.754 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
7 6.808 1.856 -0.041 1.754 1.759 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
8 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
13 6.802 1.858 -0.042 1.752 1.755 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.802 1.858 -0.042 1.752 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.802 1.858 -0.042 1.755 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
21 6.802 1.858 -0.042 1.752 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.802 1.858 -0.042 1.755 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
23 6.802 1.858 -0.042 1.752 1.755 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
30 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
31 6.804 1.859 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
32 6.808 1.856 -0.041 1.759 1.754 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
37 6.802 1.858 -0.042 1.755 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
38 6.802 1.858 -0.042 1.752 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.802 1.858 -0.042 1.752 1.755 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
46 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
47 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
48 6.804 1.859 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
53 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
54 6.804 1.859 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
55 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
56 6.808 1.856 -0.041 1.754 1.759 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
60 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.802 1.858 -0.042 1.752 1.755 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.802 1.858 -0.042 1.755 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
63 6.802 1.858 -0.042 1.752 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
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 0.404 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.230 0.230 0.233
2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
9 11.208 0.410 0.199 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.228 0.223 0.232
10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
17 11.208 0.417 0.196 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.226 0.226 0.229
18 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.190 0.384 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
25 11.199 0.393 0.207 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.005 0.006 0.004 0.229 0.227 0.231
26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.190 0.384 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
33 11.208 0.410 0.199 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.223 0.228 0.232
34 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.201 0.402 0.201 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.225 0.225 0.233
42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.199 0.393 0.207 1.973 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.231
50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.190 0.384 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.190 0.384 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.107 0.508 0.032 0.204 0.204 0.209 0.097 0.097 0.098
0.136 0.132 0.126 0.136 0.128
mulliken: Qtot = 567.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0117
* Maximum dynamic memory allocated = 95 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (fractional):
0.00000462 0.00011112 0.00014119 2 1 Zn
0.24656080 0.24993642 -0.00070807 2 2 Zn
-0.00294066 0.25088797 0.25088397 2 3 Zn
0.24656205 -0.00068860 0.24993594 2 4 Zn
0.12283617 0.12603646 0.12603390 1 5 O
0.37615974 0.37328143 0.12434208 1 6 O
0.37616232 0.12434479 0.37328251 1 7 O
0.12517609 0.37498630 0.37498632 1 8 O
-0.00002264 -0.00008607 0.50000847 2 9 Zn
0.25264259 0.25044063 0.49563741 2 10 Zn
0.00293704 0.25087441 0.74911622 2 11 Zn
0.24655394 0.00067875 0.75006358 2 12 Zn
0.12751868 0.12794752 0.62205031 1 13 O
0.38740686 0.38660530 0.61338984 1 14 O
0.37385631 0.12637362 0.87362042 1 15 O
0.12753213 0.37794124 0.87203401 1 16 O
0.49999323 -0.00009872 -0.00009254 2 17 Zn
0.75343527 0.24993284 0.00070289 2 18 Zn
0.50047005 0.24949027 0.24948934 2 19 Zn
0.75343688 0.00069653 0.24993000 2 20 Zn
0.62613238 0.12636130 0.12636912 1 21 O
0.87247915 0.37794859 0.12795062 1 22 O
0.87247993 0.12795511 0.37794937 1 23 O
0.61259339 0.38660576 0.38660584 1 24 O
0.50000235 0.00005039 0.49996074 2 25 Zn
0.74735457 0.25044335 0.50436579 2 26 Zn
0.49953458 0.24949578 0.75050769 2 27 Zn
0.75345187 -0.00066426 0.75007034 2 28 Zn
0.62382832 0.12434179 0.62670680 1 29 O
0.87482368 0.37498812 0.62501727 1 30 O
0.87718232 0.12602109 0.87398830 1 31 O
0.62382622 0.37329100 0.87566756 1 32 O
-0.00001957 0.50002951 -0.00010129 2 33 Zn
0.24655024 0.75006332 0.00069066 2 34 Zn
0.00293777 0.74911578 0.25087584 2 35 Zn
0.25264171 0.49563499 0.25044016 2 36 Zn
0.12751936 0.62205191 0.12795090 1 37 O
0.37385439 0.87362288 0.12637634 1 38 O
0.38740636 0.61338977 0.38660640 1 39 O
0.12753329 0.87203584 0.37793876 1 40 O
0.00000638 0.50002003 0.50000433 2 41 Zn
0.25265780 0.74956200 0.50437032 2 42 Zn
-0.00292619 0.74912787 0.74912694 2 43 Zn
0.25265713 0.50437060 0.74956146 2 44 Zn
0.12518297 0.62502083 0.62501923 1 45 O
0.37618227 0.87567082 0.62670476 1 46 O
0.37617788 0.62670912 0.87567190 1 47 O
0.12280667 0.87399830 0.87399798 1 48 O
0.49999150 0.49996583 0.00005060 2 49 Zn
0.75344165 0.75006693 -0.00067310 2 50 Zn
0.49952790 0.75050649 0.24949527 2 51 Zn
0.74735260 0.50436529 0.25044022 2 52 Zn
0.62382731 0.62671034 0.12434091 1 53 O
0.87717712 0.87398381 0.12602541 1 54 O
0.87482054 0.62501919 0.37498513 1 55 O
0.62382596 0.87566351 0.37328991 1 56 O
0.74734600 0.74955812 0.49563090 2 57 Zn
0.50046969 0.75050315 0.75050351 2 58 Zn
0.74734660 0.49562925 0.74955977 2 59 Zn
0.61259315 0.61339000 0.61338957 1 60 O
0.87246381 0.87202955 0.62206329 1 61 O
0.87245950 0.62207116 0.87203058 1 62 O
0.62616179 0.87361877 0.87360887 1 63 O
0.49999950 0.49999621 0.49999756 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
New_DM. Step: 17
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2067 -60053.1997 -60053.2210 0.0135 -3.4663
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
siesta: 2 -60053.2080 -60053.2025 -60053.2238 0.0034 -3.4660
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
siesta: 3 -60053.2062 -60053.2027 -60053.2241 0.0024 -3.4660
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
siesta: 4 -60053.2049 -60053.2035 -60053.2248 0.0008 -3.4662
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
siesta: 5 -60053.2048 -60053.2034 -60053.2247 0.0007 -3.4662
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
siesta: 6 -60053.2046 -60053.2039 -60053.2252 0.0002 -3.4661
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
siesta: E_KS(eV) = -60053.2040
siesta: Atomic forces (eV/Ang):
1 0.000061 0.007879 0.009570
2 0.068694 -0.008152 0.011795
3 0.014890 -0.035840 -0.035608
4 0.068663 0.012799 -0.007777
5 -0.017871 0.037124 0.036826
6 -0.020779 0.006787 0.014390
7 -0.020556 0.014488 0.006912
8 0.025979 -0.001824 -0.001825
9 -0.003411 -0.018682 0.001890
10 0.060500 0.017923 -0.009634
11 -0.013616 -0.035686 0.034169
12 0.066555 -0.014554 0.007975
13 0.004689 -0.041667 -0.017306
14 -0.017497 -0.022881 0.023290
15 -0.048513 -0.033858 0.033131
16 0.005594 0.015886 0.039845
17 -0.001060 -0.010624 -0.009674
18 -0.068417 -0.008079 -0.012045
19 -0.000613 0.052196 0.052103
20 -0.068612 -0.012182 -0.007070
21 0.046075 -0.035629 -0.036039
22 -0.004381 0.017542 -0.041973
23 -0.005149 -0.041819 0.016391
24 0.017057 -0.022819 -0.022916
25 0.000409 0.013959 -0.010766
26 -0.060167 0.017522 0.010088
27 -0.000921 0.050307 -0.054845
28 -0.067300 0.014244 0.007451
29 0.020185 0.013531 -0.006961
30 -0.025734 -0.001689 0.002120
31 0.021585 0.034194 -0.032628
32 0.019655 0.007631 -0.013008
33 -0.002141 0.005325 -0.016777
34 0.066827 0.008497 -0.014034
35 -0.014484 0.035463 -0.036017
36 0.060671 -0.009741 0.018065
37 0.004372 -0.017554 -0.041760
38 -0.048897 0.033260 -0.033739
39 -0.017512 0.023020 -0.022961
40 0.005893 0.040020 0.015423
41 0.000277 0.001936 0.000336
42 0.061963 -0.017658 0.010172
43 0.014500 0.036340 0.035892
44 0.062018 0.010289 -0.017936
45 0.026373 0.002349 0.002453
46 -0.018699 -0.012631 -0.008251
47 -0.018849 -0.008244 -0.012686
48 -0.024136 -0.030890 -0.030321
49 -0.001849 -0.009524 0.013867
50 -0.067147 0.008169 0.014306
51 0.001129 -0.052722 0.053329
52 -0.060161 0.009906 0.017437
53 0.019841 -0.007341 0.013408
54 0.020980 -0.033932 0.034233
55 -0.026082 0.002233 -0.002134
56 0.019868 -0.013112 0.007332
57 -0.062101 -0.017762 -0.010241
58 -0.001756 -0.053643 -0.053822
59 -0.062033 -0.010325 -0.018150
60 0.017660 0.022911 0.023135
61 -0.007070 0.040049 -0.014820
62 -0.007058 -0.014870 0.039379
63 0.050432 0.031373 0.031976
64 0.000052 0.000166 0.000026
----------------------------------------
Tot -0.011124 -0.010617 -0.015008
----------------------------------------
Max 0.068694
Res 0.029347 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.068694 constrained
Stress-tensor-Voigt (kbar): -35.27 -44.65 -44.65 -0.01 0.00 -0.01
(Free)E + p*V (eV/cell) -60032.4909
Target enthalpy (eV/cell) -60053.2253
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.805 1.859 -0.043 1.753 1.753 1.750 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
6 6.807 1.856 -0.041 1.758 1.754 1.748 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
7 6.807 1.856 -0.041 1.754 1.758 1.748 -0.101 -0.101 -0.100
0.005 0.005 0.008 0.005 0.009
8 6.808 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.006 0.008 0.005 0.009
13 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.801 1.858 -0.041 1.752 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
21 6.800 1.858 -0.041 1.752 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
23 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.807 1.856 -0.041 1.754 1.758 1.748 -0.101 -0.101 -0.100
0.005 0.005 0.008 0.005 0.009
30 6.808 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.006 0.008 0.005 0.009
31 6.805 1.859 -0.043 1.753 1.753 1.750 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
32 6.807 1.856 -0.041 1.758 1.754 1.748 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
37 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
38 6.801 1.858 -0.041 1.753 1.752 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.808 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.006 0.008 0.005 0.009
46 6.807 1.856 -0.041 1.754 1.758 1.748 -0.101 -0.101 -0.100
0.005 0.005 0.008 0.005 0.009
47 6.807 1.856 -0.041 1.758 1.754 1.748 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
48 6.805 1.859 -0.043 1.753 1.753 1.750 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
53 6.807 1.856 -0.041 1.758 1.754 1.748 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
54 6.805 1.859 -0.043 1.753 1.753 1.750 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
55 6.808 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.006 0.008 0.005 0.009
56 6.807 1.856 -0.041 1.754 1.758 1.748 -0.101 -0.101 -0.100
0.005 0.005 0.008 0.005 0.009
60 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.009 0.005 0.009
63 6.801 1.858 -0.041 1.753 1.753 1.745 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
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 0.398 0.207 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.230 0.230 0.232
2 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.205 0.400 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
9 11.210 0.413 0.199 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.228 0.223 0.232
10 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.205 0.400 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
17 11.211 0.421 0.193 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.226 0.226 0.229
18 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.189 0.385 0.216 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
20 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
25 11.199 0.394 0.206 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.005 0.006 0.004 0.228 0.227 0.231
26 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.189 0.385 0.216 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
28 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
33 11.210 0.413 0.199 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.004 0.223 0.228 0.232
34 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.205 0.400 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.197 0.395 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.226 0.226 0.233
42 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.205 0.400 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.199 0.394 0.206 1.973 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.231
50 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.189 0.385 0.216 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
52 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.189 0.385 0.216 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
59 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.102 0.505 0.032 0.204 0.204 0.209 0.097 0.097 0.097
0.136 0.131 0.126 0.136 0.128
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 96 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
0.00000326 0.00006321 0.00008090 2 1 Zn
0.24716175 0.24990751 -0.00083766 2 2 Zn
-0.00277607 0.25057495 0.25057337 2 3 Zn
0.24716293 -0.00082447 0.24990800 2 4 Zn
0.12316827 0.12607449 0.12607265 1 5 O
0.37616293 0.37350741 0.12455166 1 6 O
0.37616470 0.12455306 0.37350805 1 7 O
0.12538862 0.37485751 0.37485799 1 8 O
-0.00001475 -0.00005303 0.50000492 2 9 Zn
0.25276076 0.25043384 0.49571713 2 10 Zn
0.00277362 0.25056694 0.74942762 2 11 Zn
0.24715912 0.00081881 0.75009085 2 12 Zn
0.12759129 0.12754597 0.62220309 1 13 O
0.38715882 0.38660759 0.61338904 1 14 O
0.37415945 0.12636500 0.87363124 1 15 O
0.12759926 0.37779233 0.87244205 1 16 O
0.49999630 -0.00005744 -0.00005399 2 17 Zn
0.75283458 0.24990587 0.00083442 2 18 Zn
0.50024629 0.24977551 0.24977441 2 19 Zn
0.75283772 0.00083002 0.24990917 2 20 Zn
0.62583182 0.12635746 0.12636055 1 21 O
0.87240710 0.37779645 0.12754824 1 22 O
0.87240600 0.12754996 0.37779496 1 23 O
0.61284168 0.38660828 0.38660801 1 24 O
0.50000087 0.00003213 0.49997412 2 25 Zn
0.74723816 0.25043643 0.50428425 2 26 Zn
0.49975617 0.24977886 0.75022329 2 27 Zn
0.75284711 -0.00080902 0.75009041 2 28 Zn
0.62382871 0.12455129 0.62648451 1 29 O
0.87461185 0.37485869 0.62514459 1 30 O
0.87684358 0.12606539 0.87394157 1 31 O
0.62382740 0.37351381 0.87545554 1 32 O
-0.00001246 0.50001813 -0.00006100 2 33 Zn
0.24715548 0.75009218 0.00082706 2 34 Zn
0.00277393 0.74942738 0.25056842 2 35 Zn
0.25276054 0.49571619 0.25043383 2 36 Zn
0.12759138 0.62220385 0.12754857 1 37 O
0.37415824 0.87363305 0.12636662 1 38 O
0.38715821 0.61338819 0.38660825 1 39 O
0.12760060 0.87244346 0.37779037 1 40 O
0.00000442 0.50001272 0.50000278 2 41 Zn
0.25277135 0.74956753 0.50428723 2 42 Zn
-0.00276626 0.74943473 0.74943354 2 43 Zn
0.25277118 0.50428752 0.74956685 2 44 Zn
0.12539317 0.62514664 0.62514553 1 45 O
0.37617853 0.87545812 0.62648345 1 46 O
0.37617556 0.62648590 0.87545866 1 47 O
0.12314924 0.87394710 0.87394798 1 48 O
0.49999424 0.49997839 0.00003248 2 49 Zn
0.75283846 0.75009301 -0.00081468 2 50 Zn
0.49975162 0.75022253 0.24977835 2 51 Zn
0.74723594 0.50428409 0.25043398 2 52 Zn
0.62382795 0.62648690 0.12454989 1 53 O
0.87684098 0.87393874 0.12606767 1 54 O
0.87460978 0.62514566 0.37485732 1 55 O
0.62382670 0.87545244 0.37351342 1 56 O
0.74723175 0.74956487 0.49571390 2 57 Zn
0.50024726 0.75022008 0.75022037 2 58 Zn
0.74723165 0.49571313 0.74956597 2 59 Zn
0.61284135 0.61338835 0.61338836 1 60 O
0.87239675 0.87244033 0.62221302 1 61 O
0.87239527 0.62221651 0.87243978 1 62 O
0.62585205 0.87362946 0.87362445 1 63 O
0.49999984 0.49999774 0.49999859 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.468160 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 800.0595
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 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2082 -60053.2088 -60053.2301 0.0157 -3.4659
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
siesta: 2 -60053.2085 -60053.2067 -60053.2280 0.0017 -3.4662
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
siesta: 3 -60053.2081 -60053.2073 -60053.2286 0.0027 -3.4662
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
siesta: 4 -60053.2077 -60053.2074 -60053.2286 0.0004 -3.4660
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
siesta: E_KS(eV) = -60053.2073
siesta: Atomic forces (eV/Ang):
1 0.000350 0.011039 0.014304
2 0.022097 -0.002798 0.016531
3 0.004036 0.005734 0.005566
4 0.022054 0.017232 -0.002758
5 -0.009682 0.014499 0.014387
6 -0.002656 -0.005445 -0.001008
7 -0.002478 -0.000916 -0.005269
8 0.004073 0.008813 0.008801
9 -0.002891 -0.014557 0.001107
10 0.019320 0.011077 0.000806
11 -0.004229 0.004548 -0.005484
12 0.020768 -0.018043 0.002969
13 0.008843 0.005188 -0.013827
14 0.019370 -0.008034 0.008019
15 -0.026072 -0.016913 0.016242
16 0.009593 0.012822 -0.006309
17 -0.000526 -0.013922 -0.012870
18 -0.021954 -0.002878 -0.016656
19 0.011776 0.002166 0.002239
20 -0.022333 -0.016925 -0.003051
21 0.024874 -0.017972 -0.017784
22 -0.008714 0.013855 0.005071
23 -0.008992 0.005288 0.013380
24 -0.019406 -0.008111 -0.008121
25 0.000161 0.006508 -0.005655
26 -0.019630 0.011176 -0.000717
27 -0.011376 0.002616 -0.002536
28 -0.021307 0.018631 0.003143
29 0.002319 -0.001360 0.005207
30 -0.004011 0.008854 -0.008451
31 0.011983 0.013119 -0.011974
32 0.001943 -0.004958 0.001748
33 -0.002576 0.004978 -0.016724
34 0.020955 0.002971 -0.017792
35 -0.004202 -0.005481 0.004695
36 0.019397 0.000644 0.011116
37 0.008703 -0.013917 0.005173
38 -0.026355 0.016380 -0.016697
39 0.019346 0.007965 -0.008039
40 0.009648 -0.006162 0.012579
41 0.000224 0.001142 0.000202
42 0.020009 -0.010773 -0.001160
43 0.004671 -0.004286 -0.004472
44 0.019997 -0.001116 -0.010880
45 0.004361 -0.008343 -0.008304
46 -0.001293 0.001922 0.004646
47 -0.001467 0.004750 0.001929
48 -0.013105 -0.011129 -0.010864
49 -0.000941 -0.004396 0.006159
50 -0.021298 0.003021 0.018182
51 -0.011528 -0.002436 0.002730
52 -0.019569 -0.000760 0.011147
53 0.002080 0.005090 -0.001353
54 0.011547 -0.012702 0.013200
55 -0.004218 -0.008366 0.008578
56 0.002118 0.001715 -0.005132
57 -0.019924 -0.010879 0.001210
58 0.011184 -0.002824 -0.002950
59 -0.019841 0.001090 -0.011013
60 -0.019523 0.007878 0.007952
61 -0.010323 -0.006334 -0.012407
62 -0.010504 -0.012117 -0.006476
63 0.027335 0.015383 0.015391
64 -0.000002 0.000019 -0.000015
----------------------------------------
Tot -0.007792 -0.006739 -0.012339
----------------------------------------
Max 0.027335
Res 0.011331 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.027335 constrained
Stress-tensor-Voigt (kbar): -34.94 -44.52 -44.52 0.00 -0.00 0.00
(Free)E + p*V (eV/cell) -60032.5918
Target enthalpy (eV/cell) -60053.2286
mulliken: Mulliken Atomic and Orbital Populations:
Species: O
Atom Qatom Qorb
2s 2s 2py 2pz 2px 2py 2pz 2px
2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2
5 6.805 1.859 -0.043 1.753 1.753 1.749 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
6 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
7 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.008 0.005 0.009
8 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
13 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
14 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
15 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
16 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
21 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
22 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
23 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
24 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
29 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.008 0.005 0.009
30 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
31 6.805 1.859 -0.043 1.753 1.753 1.749 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
32 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
37 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
38 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
39 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
40 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
45 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
46 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.008 0.005 0.009
47 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
48 6.805 1.859 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
53 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.009 0.005 0.009
54 6.805 1.859 -0.043 1.753 1.753 1.749 -0.100 -0.100 -0.100
0.005 0.005 0.009 0.005 0.009
55 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099
0.005 0.005 0.008 0.005 0.009
56 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100
0.005 0.005 0.008 0.005 0.009
60 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093
0.005 0.005 0.006 0.005 0.006
61 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
62 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
63 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099
0.005 0.005 0.008 0.005 0.009
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.212 0.401 0.205 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.004 0.230 0.230 0.232
2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
3 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
9 11.208 0.411 0.199 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.004 0.006 0.005 0.228 0.223 0.232
10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
11 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
12 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
17 11.209 0.419 0.194 1.974 1.974 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.226 0.226 0.229
18 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
19 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
25 11.199 0.393 0.206 1.974 1.974 1.982 1.973 1.982 0.006
0.006 0.005 0.006 0.004 0.229 0.227 0.231
26 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
27 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.228 0.227 0.232
33 11.208 0.411 0.199 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.007 0.005 0.223 0.228 0.232
34 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
35 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
41 11.200 0.399 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.226 0.226 0.233
42 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
43 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.005 0.006 0.005 0.227 0.227 0.233
44 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
49 11.199 0.393 0.206 1.973 1.974 1.983 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.229 0.231
50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006
0.006 0.004 0.006 0.005 0.227 0.228 0.232
51 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
52 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008
0.006 0.006 0.006 0.006 0.225 0.222 0.230
58 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006
0.007 0.005 0.006 0.006 0.225 0.225 0.228
59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006
0.006 0.005 0.008 0.006 0.222 0.225 0.230
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.106 0.507 0.032 0.204 0.204 0.209 0.097 0.097 0.098
0.136 0.132 0.126 0.136 0.128
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 96 MB
outcoor: Relaxed atomic coordinates (fractional):
0.00000326 0.00006321 0.00008090 2 1 Zn
0.24716175 0.24990751 -0.00083766 2 2 Zn
-0.00277607 0.25057495 0.25057337 2 3 Zn
0.24716293 -0.00082447 0.24990800 2 4 Zn
0.12316827 0.12607449 0.12607265 1 5 O
0.37616293 0.37350741 0.12455166 1 6 O
0.37616470 0.12455306 0.37350805 1 7 O
0.12538862 0.37485751 0.37485799 1 8 O
-0.00001475 -0.00005303 0.50000492 2 9 Zn
0.25276076 0.25043384 0.49571713 2 10 Zn
0.00277362 0.25056694 0.74942762 2 11 Zn
0.24715912 0.00081881 0.75009085 2 12 Zn
0.12759129 0.12754597 0.62220309 1 13 O
0.38715882 0.38660759 0.61338904 1 14 O
0.37415945 0.12636500 0.87363124 1 15 O
0.12759926 0.37779233 0.87244205 1 16 O
0.49999630 -0.00005744 -0.00005399 2 17 Zn
0.75283458 0.24990587 0.00083442 2 18 Zn
0.50024629 0.24977551 0.24977441 2 19 Zn
0.75283772 0.00083002 0.24990917 2 20 Zn
0.62583182 0.12635746 0.12636055 1 21 O
0.87240710 0.37779645 0.12754824 1 22 O
0.87240600 0.12754996 0.37779496 1 23 O
0.61284168 0.38660828 0.38660801 1 24 O
0.50000087 0.00003213 0.49997412 2 25 Zn
0.74723816 0.25043643 0.50428425 2 26 Zn
0.49975617 0.24977886 0.75022329 2 27 Zn
0.75284711 -0.00080902 0.75009041 2 28 Zn
0.62382871 0.12455129 0.62648451 1 29 O
0.87461185 0.37485869 0.62514459 1 30 O
0.87684358 0.12606539 0.87394157 1 31 O
0.62382740 0.37351381 0.87545554 1 32 O
-0.00001246 0.50001813 -0.00006100 2 33 Zn
0.24715548 0.75009218 0.00082706 2 34 Zn
0.00277393 0.74942738 0.25056842 2 35 Zn
0.25276054 0.49571619 0.25043383 2 36 Zn
0.12759138 0.62220385 0.12754857 1 37 O
0.37415824 0.87363305 0.12636662 1 38 O
0.38715821 0.61338819 0.38660825 1 39 O
0.12760060 0.87244346 0.37779037 1 40 O
0.00000442 0.50001272 0.50000278 2 41 Zn
0.25277135 0.74956753 0.50428723 2 42 Zn
-0.00276626 0.74943473 0.74943354 2 43 Zn
0.25277118 0.50428752 0.74956685 2 44 Zn
0.12539317 0.62514664 0.62514553 1 45 O
0.37617853 0.87545812 0.62648345 1 46 O
0.37617556 0.62648590 0.87545866 1 47 O
0.12314924 0.87394710 0.87394798 1 48 O
0.49999424 0.49997839 0.00003248 2 49 Zn
0.75283846 0.75009301 -0.00081468 2 50 Zn
0.49975162 0.75022253 0.24977835 2 51 Zn
0.74723594 0.50428409 0.25043398 2 52 Zn
0.62382795 0.62648690 0.12454989 1 53 O
0.87684098 0.87393874 0.12606767 1 54 O
0.87460978 0.62514566 0.37485732 1 55 O
0.62382670 0.87545244 0.37351342 1 56 O
0.74723175 0.74956487 0.49571390 2 57 Zn
0.50024726 0.75022008 0.75022037 2 58 Zn
0.74723165 0.49571313 0.74956597 2 59 Zn
0.61284135 0.61338835 0.61338836 1 60 O
0.87239675 0.87244033 0.62221302 1 61 O
0.87239527 0.62221651 0.87243978 1 62 O
0.62585205 0.87362946 0.87362445 1 63 O
0.49999984 0.49999774 0.49999859 3 64 Al
coxmol: Writing XMOL coordinates into file Al-subs-nuexp-zincblende222.xyz
coceri: Writing CERIUS coordinates into file Al-subs-nuexp-zincblende222.xtl
Writing WFSX for COOP/COHP in Al-subs-nuexp-zincblende222.fullBZ.WFSX
writewave: Wave Functions Coefficients
Number of k-points = 8
Number of Spins = 1
Number of basis orbs = 894
******
k-point = 1 0.000000 0.000000 0.000000
Spin component = 1
Num. wavefunctions = 894
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 2 0.175584 0.000000 0.000000
Spin component = 1
Num. wavefunctions = 894
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 3 0.000000 0.180852 0.000000
Spin component = 1
Num. wavefunctions = 894
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 4 0.175584 0.180852 0.000000
Spin component = 1
Num. wavefunctions = 894
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 5 0.000000 0.000000 0.180852
Spin component = 1
Num. wavefunctions = 894
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 6 0.175584 0.000000 0.180852
Spin component = 1
Num. wavefunctions = 894
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 7 0.000000 0.180852 0.180852
Spin component = 1
Num. wavefunctions = 894
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 8 0.175584 0.180852 0.180852
Spin component = 1
Num. wavefunctions = 894
Use readwfsx utility to print wavefunction coefficients from WFSX file
siesta: Eigenvalues (eV):
ik is eps
1 1 -23.66 -23.12 -23.11 -23.11 -23.07 -22.77 -22.77 -22.73 -22.71 -22.71
-22.64 -22.56 -22.56 -22.56 -22.55 -22.55 -22.55 -22.55 -22.53 -22.52
-22.52 -22.52 -22.52 -22.43 -22.42 -22.42 -22.36 -22.33 -22.33 -22.33
-22.32 -22.32 -11.95 -11.68 -11.65 -11.65 -11.64 -11.64 -11.64 -11.64
-11.62 -11.46 -11.44 -11.44 -11.43 -11.43 -11.43 -11.38 -11.35 -11.33
-11.31 -11.31 -11.31 -11.30 -11.29 -11.29 -11.29 -11.28 -11.26 -11.26
-11.26 -11.26 -11.26 -11.25 -11.25 -11.25 -11.24 -11.24 -11.23 -11.22
-11.20 -11.20 -11.18 -11.18 -11.18 -11.17 -11.17 -11.15 -11.15 -11.15
-11.15 -11.14 -11.14 -11.13 -11.12 -11.12 -11.11 -11.11 -11.11 -11.10
-11.10 -11.10 -11.10 -11.10 -11.09 -11.09 -11.09 -11.08 -11.08 -11.08
-11.06 -11.06 -11.05 -10.96 -10.96 -10.95 -10.92 -10.89 -10.89 -10.86
-10.81 -10.81 -10.79 -10.78 -10.77 -10.77 -10.74 -10.73 -10.73 -10.73
-10.70 -10.70 -10.66 -10.66 -10.66 -10.65 -10.65 -10.64 -10.51 -10.51
-10.51 -10.51 -10.51 -10.50 -10.49 -10.48 -10.48 -10.48 -10.47 -10.47
-10.46 -10.46 -10.46 -10.45 -10.45 -10.45 -10.40 -10.40 -10.40 -10.39
-10.39 -10.39 -10.39 -10.38 -10.38 -10.38 -10.38 -10.38 -10.38 -10.38
-10.37 -10.36 -10.35 -10.33 -10.32 -10.32 -10.32 -10.32 -10.32 -10.32
-10.29 -10.28 -10.28 -10.28 -10.28 -10.27 -10.26 -10.26 -10.26 -10.25
-10.25 -10.13 -10.12 -10.12 -10.08 -10.04 -10.04 -10.04 -10.01 -10.00
-10.00 -9.69 -9.32 -9.29 -9.29 -9.29 -9.28 -9.27 -9.27 -9.13
-9.10 -9.08 -9.08 -9.02 -8.99 -8.94 -8.89 -8.89 -8.88 -8.88
-8.85 -8.83 -8.58 -8.58 -8.58 -8.36 -8.32 -8.32 -8.17 -8.13
-8.12 -8.12 -8.10 -7.85 -7.83 -7.82 -7.81 -7.81 -7.77 -7.76
-7.76 -7.72 -7.69 -7.69 -7.68 -7.68 -7.67 -7.65 -7.63 -7.62
-7.61 -7.59 -7.58 -7.58 -7.57 -7.56 -7.53 -7.53 -7.05 -6.98
-6.98 -6.74 -6.73 -6.73 -6.68 -6.66 -6.66 -6.60 -6.59 -6.58
-6.58 -6.53 -6.53 -6.50 -6.50 -6.47 -6.44 -6.44 -6.39 -6.37
-6.37 -6.36 -6.35 -6.35 -6.35 -6.32 -6.30 -6.30 -6.28 -6.28
-5.73 -5.64 -5.64 -4.80 -1.78 -1.76 -1.68 -1.68 -1.65 -1.64
-0.17 -0.17 -0.14 -0.06 0.05 0.05 0.06 0.12 0.12 0.17
0.17 0.18 0.20 0.21 0.22 0.25 0.27 0.27 0.49 1.84
1.84 1.92 2.04 2.08 2.08 2.29 2.34 2.34 2.35 3.15
3.17 3.26 3.26 3.38 3.43 3.50 3.59 3.81 3.91 3.96
3.96 4.17 4.17 4.21 4.23 4.23 4.27 4.27 4.28 4.32
5.12 5.23 5.23 5.23 5.26 5.26 5.36 5.44 5.44 5.46
5.49 5.62 5.64 5.64 5.68 5.68 5.69 5.76 5.76 5.82
5.83 5.93 5.93 5.99 6.56 6.62 6.63 6.63 7.13 7.28
7.72 7.72 7.74 7.79 7.86 7.98 8.09 8.15 8.15 8.29
8.29 8.36 8.36 8.38 8.41 8.41 8.53 8.58 8.59 8.60
8.60 8.70 8.70 8.74 8.74 8.78 8.79 8.90 8.90 8.90
8.98 8.98 9.02 9.02 9.02 9.03 9.07 9.07 9.08 9.22
9.22 9.22 9.23 9.26 12.06 12.06 15.22 15.24 15.24 17.05
17.10 17.10 19.03 19.80 19.93 20.20 20.20 20.28 23.27 23.91
24.02 24.19 24.41 24.41 24.80 25.81 25.81 25.90 26.38 27.51
27.60 27.60 27.73 27.76 27.83 27.83 28.19 28.20 28.20 28.29
28.58 28.58 28.59 28.88 28.94 28.99 29.13 29.13 29.13 29.25
29.27 29.39 29.39 29.49 29.50 29.58 29.58 29.68 29.85 29.85
29.89 29.93 29.98 30.08 30.08 30.17 30.29 30.29 30.31 30.33
30.33 30.41 30.45 30.48 30.60 30.60 30.65 30.72 30.88 30.89
31.06 31.06 31.08 31.38 31.38 31.46 31.47 31.47 31.60 31.60
31.79 31.87 31.94 31.97 31.97 32.06 32.06 32.08 32.10 32.14
32.25 32.29 32.29 32.32 32.32 32.34 32.34 32.40 32.42 32.43
32.45 32.49 32.49 32.56 32.75 32.75 32.82 32.94 33.04 33.04
33.07 33.07 33.32 33.32 33.44 33.44 33.54 33.66 33.70 33.70
33.76 33.76 33.78 33.99 34.01 34.01 34.01 34.21 34.22 34.22
34.27 34.39 34.42 34.47 34.47 34.75 34.77 34.77 34.77 34.85
34.93 35.05 35.26 35.26 35.28 35.41 35.71 35.71 35.96 36.12
36.12 36.41 36.45 36.45 37.04 37.04 39.61 39.67 39.71 39.71
40.01 40.54 40.84 40.84 41.14 41.37 41.37 41.59 42.18 42.43
42.89 42.90 42.90 43.31 43.31 43.48 44.59 45.39 45.39 45.57
45.78 46.01 46.11 46.11 46.12 46.35 46.35 46.60 46.60 46.66
46.68 46.96 46.96 47.25 47.47 47.47 47.54 47.65 47.72 47.83
47.86 47.87 47.97 47.98 47.99 47.99 48.13 48.13 48.16 48.17
48.35 48.40 48.55 48.57 48.68 48.76 48.76 48.88 48.92 49.41
49.58 49.59 49.59 49.62 49.76 49.76 49.77 49.85 50.10 50.10
50.23 50.23 50.23 50.31 50.50 50.50 50.57 50.69 50.82 50.85
50.85 51.18 51.18 51.31 51.31 51.31 51.40 51.64 51.71 51.71
51.84 51.86 51.86 51.98 52.06 52.06 52.07 52.13 52.17 52.17
52.19 52.32 52.32 52.49 52.61 52.92 53.20 53.20 53.44 53.58
53.58 54.09 54.15 54.15 54.16 54.17 54.31 54.31 54.39 55.00
55.41 55.41 55.45 55.81 55.81 56.30 56.43 56.43 57.13 58.43
58.88 59.07 59.07 59.45 59.94 59.94 60.01 60.24 60.65 60.65
60.71 61.67 61.72 62.33 62.33 62.34 63.51 64.80 66.03 66.11
66.11 66.26 66.26 66.76 66.76 67.41 67.60 67.62 68.88 96.41
96.77 96.86 103.42 103.75 104.03 104.03 104.35 104.40 105.95 105.95
105.95 105.98 106.04 106.12 106.12 106.26 106.26 106.31 106.33 106.33
106.37 106.61 106.61 106.65 106.70 106.70 106.70 106.94 106.96 107.01
107.01 107.15 107.27 107.29 107.29 107.37 107.37 107.41 107.45 107.55
107.55 107.90 107.90 108.01 109.20 110.36 110.61 111.03 111.08 111.09
111.09 111.29 111.41 111.65 111.69 111.82 111.89 112.29 112.78 113.30
113.30 115.53 115.74 116.02 116.02 116.23 116.46 116.54 116.54 116.62
117.09 117.09 117.11 117.18 117.28 117.36 117.36 118.38 118.55 118.74
118.91 118.91 119.30 119.40 119.41 119.67 119.80 120.27 120.27 120.44
121.27 121.27 121.61 121.67 121.67 122.22 122.66 122.66 124.02 124.02
124.02 124.09 124.18 124.29 124.52 124.52 125.10 125.11 125.16 125.18
125.29 125.33 125.33 125.36 125.50 125.62 125.62 125.67 125.67 126.21
126.24 126.31 126.37 126.37 126.59 126.59 126.72 126.75 126.80 126.80
126.84 127.11 127.21 127.21 127.23 127.23 127.24 127.30 127.30 127.46
127.47 127.47 127.65 128.14 128.14 128.16 128.66 128.67 128.97 128.98
129.02 129.83 129.83 130.34
2 1 -23.66 -23.17 -23.10 -23.10 -22.97 -22.94 -22.71 -22.70 -22.70 -22.70
-22.66 -22.63 -22.63 -22.57 -22.54 -22.54 -22.54 -22.53 -22.53 -22.50
-22.47 -22.47 -22.42 -22.42 -22.41 -22.41 -22.41 -22.39 -22.35 -22.35
-22.32 -22.32 -11.95 -11.70 -11.64 -11.58 -11.56 -11.56 -11.54 -11.53
-11.52 -11.51 -11.50 -11.50 -11.50 -11.49 -11.48 -11.47 -11.39 -11.39
-11.38 -11.38 -11.34 -11.34 -11.31 -11.31 -11.30 -11.30 -11.29 -11.29
-11.28 -11.28 -11.28 -11.26 -11.26 -11.25 -11.25 -11.25 -11.25 -11.24
-11.24 -11.22 -11.22 -11.19 -11.19 -11.18 -11.18 -11.18 -11.17 -11.16
-11.16 -11.15 -11.15 -11.15 -11.15 -11.14 -11.13 -11.11 -11.11 -11.11
-11.11 -11.10 -11.09 -11.07 -11.06 -11.06 -11.04 -11.02 -11.01 -11.01
-11.00 -11.00 -10.99 -10.95 -10.93 -10.93 -10.93 -10.86 -10.86 -10.84
-10.82 -10.82 -10.78 -10.78 -10.72 -10.72 -10.72 -10.71 -10.70 -10.70
-10.63 -10.60 -10.57 -10.56 -10.56 -10.56 -10.56 -10.54 -10.54 -10.54
-10.53 -10.53 -10.52 -10.51 -10.51 -10.49 -10.48 -10.47 -10.46 -10.46
-10.46 -10.45 -10.45 -10.44 -10.43 -10.43 -10.43 -10.42 -10.41 -10.40
-10.40 -10.40 -10.39 -10.38 -10.38 -10.38 -10.36 -10.35 -10.35 -10.34
-10.34 -10.34 -10.34 -10.33 -10.33 -10.33 -10.31 -10.30 -10.30 -10.30
-10.29 -10.29 -10.28 -10.27 -10.27 -10.26 -10.26 -10.22 -10.22 -10.22
-10.22 -10.21 -10.20 -10.19 -10.19 -10.16 -10.16 -9.84 -9.73 -9.73
-9.72 -9.69 -9.66 -9.66 -9.58 -9.50 -9.49 -9.49 -9.49 -9.38
-9.38 -9.37 -9.36 -9.23 -9.08 -8.97 -8.93 -8.76 -8.71 -8.71
-8.69 -8.44 -8.43 -8.33 -8.33 -8.31 -8.30 -8.15 -8.13 -8.13
-8.13 -8.11 -8.09 -8.09 -8.07 -8.06 -8.06 -7.98 -7.98 -7.98
-7.86 -7.82 -7.76 -7.57 -7.57 -7.51 -7.44 -7.37 -7.37 -7.27
-7.27 -7.17 -7.15 -7.15 -7.12 -7.05 -7.05 -7.05 -7.03 -7.03
-7.03 -6.99 -6.97 -6.97 -6.97 -6.96 -6.95 -6.94 -6.94 -6.89
-6.89 -6.74 -6.65 -6.58 -6.58 -6.56 -6.43 -6.40 -6.38 -6.38
-6.38 -6.33 -6.33 -6.31 -6.30 -6.30 -6.29 -6.28 -6.28 -5.96
-5.96 -5.87 -5.87 -3.52 -3.50 -1.23 -1.23 -1.13 -1.13 -1.11
-1.10 -1.10 -1.10 -0.50 -0.33 -0.02 0.07 0.07 0.11 0.11
0.15 0.16 0.27 0.72 0.72 0.90 0.90 1.60 1.60 1.62
1.64 1.70 1.70 1.80 1.84 2.64 2.68 2.83 2.83 2.88
2.91 2.93 2.93 2.98 2.99 2.99 3.05 3.11 3.20 3.20
3.28 3.54 3.57 3.60 3.70 3.88 4.21 4.79 4.79 5.02
5.10 5.11 5.13 5.13 5.14 5.35 5.35 5.44 5.45 5.45
5.49 5.50 5.52 6.48 6.59 6.66 6.69 6.69 6.72 6.96
6.96 7.04 7.10 7.10 7.16 7.16 7.23 7.24 7.26 7.27
7.27 7.34 7.34 7.36 7.36 7.46 7.48 7.54 7.62 7.86
7.91 7.91 7.94 7.94 7.98 8.14 8.14 8.14 8.16 8.26
8.26 8.56 8.56 8.62 8.63 8.72 8.72 8.78 8.81 8.83
8.83 8.84 8.96 8.96 9.02 9.03 9.03 9.11 9.13 9.13
9.15 9.45 10.59 10.76 12.54 13.30 13.33 14.86 15.32 16.03
16.03 16.81 16.81 16.91 19.01 21.98 21.98 22.02 22.74 22.74
23.14 23.71 23.86 25.00 25.27 26.29 26.46 26.46 26.51 26.51
26.67 26.67 26.77 26.79 26.79 27.08 27.08 27.21 27.43 27.44
28.51 28.61 28.67 28.67 28.79 28.80 28.80 29.13 29.14 29.14
29.14 29.20 29.31 29.35 29.41 29.41 29.48 29.50 29.60 29.61
29.61 29.72 29.96 30.24 30.24 30.29 30.31 30.40 30.49 30.49
30.54 30.56 30.56 30.72 30.95 30.95 31.06 31.23 31.26 31.35
31.35 31.45 31.48 31.51 31.66 31.73 31.73 31.83 31.86 31.86
32.00 32.00 32.03 32.06 32.13 32.13 32.14 32.17 32.19 32.25
32.25 32.44 32.55 32.55 32.55 32.69 32.73 32.87 32.87 32.91
32.94 32.94 33.02 33.12 33.22 33.24 33.24 33.34 33.34 33.45
33.53 33.53 33.55 33.55 33.55 33.59 33.61 33.65 33.70 33.84
33.87 33.89 33.90 33.90 33.93 33.97 33.97 34.01 34.07 34.07
34.20 34.52 34.53 34.56 34.56 34.61 34.61 34.61 34.63 34.68
34.73 34.79 34.79 34.97 34.97 35.13 35.15 35.15 35.19 35.77
35.77 36.15 36.30 36.39 36.39 36.71 36.71 36.75 36.87 36.87
37.36 39.82 39.82 39.89 40.59 40.78 40.89 40.89 41.34 41.34
41.69 41.93 44.52 44.80 45.03 45.05 45.05 45.55 45.56 45.56
45.71 45.71 45.92 46.17 46.31 46.31 46.54 46.67 46.73 46.89
46.89 46.89 47.07 47.07 47.28 47.64 47.64 47.77 47.78 47.86
47.89 48.02 48.03 48.03 48.15 48.15 48.15 48.31 48.39 48.58
48.60 48.60 48.74 48.84 49.10 49.10 49.11 49.14 49.14 49.18
49.36 49.46 49.46 49.71 49.71 49.77 49.84 49.86 50.25 50.27
50.32 50.44 50.51 50.53 50.53 50.68 50.73 50.75 50.81 50.85
51.00 51.00 51.25 51.31 51.31 51.59 51.60 51.66 51.75 51.75
51.95 52.07 52.07 52.11 52.21 52.22 52.22 52.32 52.33 52.33
52.37 52.45 52.55 52.60 52.60 52.63 52.64 52.68 52.73 52.73
53.10 53.17 53.17 53.42 53.58 53.61 53.61 53.73 53.73 53.92
54.73 55.03 55.03 56.14 56.36 56.87 56.88 57.20 57.23 57.76
57.76 57.90 59.37 59.84 59.94 59.94 60.44 61.19 61.51 61.85
61.85 62.40 63.35 64.26 64.42 64.42 64.65 64.76 64.80 64.80
65.81 65.92 66.18 66.29 66.63 66.85 66.85 68.65 68.86 98.32
98.77 98.87 99.06 99.74 99.79 104.84 104.84 104.86 105.05 105.07
105.21 105.21 105.25 105.86 106.15 106.15 106.17 106.30 106.32 106.32
106.36 106.45 106.45 106.56 106.69 106.70 106.72 106.75 106.76 106.76
106.87 106.95 106.95 107.07 107.07 107.22 107.58 108.31 108.41 108.41
108.69 108.81 108.86 108.86 108.87 109.20 109.44 109.82 109.84 109.84
109.86 109.89 109.89 110.58 110.87 110.92 111.04 111.07 111.37 111.79
112.12 115.16 115.73 115.73 115.90 116.06 116.16 116.58 116.58 118.01
118.01 118.38 118.57 118.57 119.50 119.51 119.51 119.53 119.72 119.78
119.89 119.89 119.98 120.34 120.61 120.94 121.52 121.52 121.56 121.79
121.79 121.89 122.08 122.08 122.36 122.50 122.68 122.69 122.75 122.75
123.32 123.33 123.69 123.70 123.82 123.82 123.96 124.55 124.55 124.69
124.74 124.87 124.87 125.11 125.23 125.23 125.34 125.34 125.34 125.50
126.06 126.06 126.28 126.32 126.37 126.80 126.80 126.80 126.89 127.09
127.09 127.23 127.23 127.26 127.31 127.31 127.58 127.58 127.62 127.80
127.80 127.93 128.10 128.32 128.33 128.33 128.33 128.42 128.91 128.91
129.36 129.36 129.39 129.53
3 1 -23.66 -23.16 -23.12 -23.10 -22.96 -22.94 -22.71 -22.71 -22.70 -22.69
-22.67 -22.64 -22.64 -22.59 -22.54 -22.53 -22.53 -22.53 -22.52 -22.47
-22.47 -22.47 -22.43 -22.40 -22.40 -22.40 -22.39 -22.39 -22.38 -22.36
-22.34 -22.32 -11.94 -11.68 -11.62 -11.58 -11.58 -11.57 -11.56 -11.53
-11.53 -11.52 -11.51 -11.51 -11.51 -11.49 -11.49 -11.47 -11.40 -11.40
-11.39 -11.38 -11.34 -11.33 -11.32 -11.30 -11.30 -11.29 -11.29 -11.28
-11.27 -11.27 -11.26 -11.26 -11.25 -11.25 -11.25 -11.24 -11.24 -11.23
-11.23 -11.22 -11.20 -11.20 -11.19 -11.19 -11.17 -11.17 -11.17 -11.17
-11.15 -11.15 -11.14 -11.14 -11.14 -11.14 -11.13 -11.13 -11.11 -11.11
-11.10 -11.10 -11.10 -11.07 -11.06 -11.06 -11.04 -11.03 -11.02 -11.01
-11.00 -11.00 -10.99 -10.99 -10.95 -10.95 -10.94 -10.87 -10.87 -10.87
-10.83 -10.81 -10.76 -10.74 -10.73 -10.73 -10.72 -10.71 -10.70 -10.69
-10.66 -10.63 -10.61 -10.61 -10.59 -10.59 -10.57 -10.56 -10.54 -10.54
-10.53 -10.51 -10.50 -10.50 -10.50 -10.49 -10.47 -10.47 -10.47 -10.46
-10.46 -10.45 -10.45 -10.44 -10.44 -10.43 -10.43 -10.42 -10.42 -10.41
-10.40 -10.39 -10.38 -10.38 -10.38 -10.37 -10.37 -10.36 -10.35 -10.35
-10.35 -10.33 -10.33 -10.33 -10.32 -10.32 -10.31 -10.30 -10.30 -10.30
-10.29 -10.29 -10.29 -10.29 -10.28 -10.27 -10.25 -10.24 -10.23 -10.20
-10.20 -10.19 -10.19 -10.17 -10.16 -10.15 -10.15 -9.84 -9.72 -9.72
-9.70 -9.66 -9.66 -9.64 -9.57 -9.48 -9.48 -9.46 -9.45 -9.38
-9.35 -9.35 -9.32 -9.30 -9.14 -9.12 -8.99 -8.74 -8.73 -8.71
-8.54 -8.48 -8.39 -8.37 -8.37 -8.36 -8.27 -8.20 -8.20 -8.20
-8.16 -8.14 -8.13 -8.11 -8.11 -8.11 -8.06 -8.04 -7.96 -7.96
-7.81 -7.75 -7.68 -7.65 -7.61 -7.45 -7.44 -7.41 -7.40 -7.31
-7.28 -7.13 -7.12 -7.10 -7.06 -7.05 -7.05 -7.03 -7.00 -7.00
-6.98 -6.95 -6.94 -6.93 -6.92 -6.91 -6.88 -6.87 -6.86 -6.84
-6.84 -6.67 -6.63 -6.62 -6.62 -6.60 -6.46 -6.41 -6.37 -6.37
-6.37 -6.37 -6.35 -6.35 -6.35 -6.31 -6.31 -6.30 -6.28 -6.05
-6.00 -5.92 -5.88 -3.46 -3.44 -1.27 -1.26 -1.16 -1.16 -1.12
-1.11 -1.10 -1.08 -0.45 -0.29 -0.09 0.05 0.06 0.09 0.10
0.12 0.13 0.25 0.75 0.81 0.93 0.97 1.60 1.63 1.64
1.68 1.69 1.74 1.82 1.88 2.66 2.70 2.84 2.88 2.92
2.92 2.96 2.98 2.99 3.02 3.04 3.08 3.23 3.24 3.28
3.34 3.43 3.48 3.53 3.64 4.02 4.22 4.68 4.78 4.90
4.90 4.94 4.95 5.03 5.03 5.05 5.14 5.15 5.25 5.29
5.29 5.31 5.37 6.57 6.59 6.72 6.77 6.82 6.82 6.87
7.06 7.15 7.18 7.21 7.23 7.33 7.34 7.36 7.37 7.41
7.42 7.43 7.50 7.53 7.55 7.57 7.63 7.66 7.67 7.82
8.01 8.10 8.12 8.12 8.12 8.23 8.23 8.29 8.32 8.39
8.39 8.40 8.43 8.46 8.52 8.59 8.68 8.73 8.77 8.78
8.81 8.85 8.86 8.87 8.87 8.88 8.90 8.90 8.93 9.00
9.00 9.52 10.66 10.68 12.92 13.54 13.79 15.12 15.52 16.08
16.28 16.75 16.78 16.91 18.88 22.26 22.26 22.38 22.88 23.05
23.33 23.69 23.97 24.80 24.80 24.92 24.93 25.44 25.66 26.04
26.08 26.10 26.11 26.25 26.33 26.46 26.61 26.84 26.96 27.10
28.57 28.64 28.64 28.76 28.83 28.86 28.93 28.94 28.99 29.02
29.14 29.15 29.19 29.24 29.26 29.29 29.37 29.47 29.50 29.53
29.84 30.29 30.38 30.42 30.51 30.63 30.73 30.76 30.79 30.93
30.97 31.00 31.06 31.10 31.12 31.17 31.17 31.21 31.32 31.36
31.42 31.43 31.43 31.46 31.50 31.60 31.62 31.64 31.65 31.65
31.67 31.77 31.77 31.86 31.86 31.92 31.95 31.95 31.96 32.03
32.04 32.09 32.10 32.14 32.16 32.33 32.73 32.86 32.96 32.97
33.13 33.14 33.17 33.38 33.42 33.43 33.45 33.47 33.55 33.57
33.59 33.64 33.64 33.66 33.70 33.72 33.82 33.82 33.87 33.88
34.00 34.06 34.06 34.24 34.24 34.28 34.31 34.34 34.37 34.39
34.40 34.42 34.42 34.48 34.55 34.57 34.71 34.80 34.83 34.85
34.86 34.94 35.22 35.24 35.39 35.43 35.49 35.65 35.68 35.76
35.77 36.12 36.15 36.42 36.42 36.48 36.85 37.04 37.07 37.37
37.77 39.30 39.35 39.52 39.78 39.89 39.92 40.12 41.24 41.29
41.45 41.71 44.16 44.70 44.72 44.89 45.08 45.15 45.28 45.39
45.54 45.85 46.10 46.13 46.32 46.33 46.64 46.67 46.68 46.71
46.81 46.89 46.92 47.03 47.07 47.10 47.21 47.23 47.35 47.58
47.59 47.78 47.79 47.88 47.91 48.21 48.22 48.22 48.29 48.32
48.50 48.55 48.65 48.76 48.86 48.90 49.04 49.20 49.25 49.26
49.44 49.45 49.46 49.83 49.85 50.07 50.10 50.23 50.28 50.41
50.53 50.68 50.72 50.78 50.82 50.83 50.90 51.01 51.06 51.11
51.13 51.16 51.17 51.24 51.25 51.27 51.32 51.47 51.50 51.55
51.64 51.71 51.72 51.86 51.97 52.03 52.07 52.12 52.33 52.39
52.55 52.71 52.73 52.76 52.84 52.86 52.87 52.90 53.01 53.05
53.06 53.09 53.16 53.19 53.20 53.27 53.47 53.47 53.79 54.08
54.93 55.07 55.09 56.33 56.51 56.95 57.05 57.14 57.74 58.13
58.25 58.33 59.22 59.58 59.76 59.77 60.45 61.41 61.42 61.59
61.77 62.14 62.72 63.81 63.88 63.96 64.22 65.34 65.40 65.42
65.84 66.54 66.59 66.75 67.17 67.53 67.58 67.99 68.82 98.59
98.79 98.88 99.29 99.69 99.71 104.42 104.58 104.63 104.71 104.91
105.13 105.13 105.15 105.76 106.10 106.27 106.30 106.31 106.32 106.36
106.38 106.44 106.51 106.55 106.55 106.59 106.59 106.64 106.72 106.79
106.85 106.87 106.90 107.00 107.11 107.28 107.58 107.98 107.98 108.26
108.51 108.56 108.62 108.96 109.58 109.60 109.70 109.72 109.74 109.77
110.08 110.21 110.23 110.24 110.49 110.86 110.99 111.04 111.29 111.44
111.58 114.79 115.06 115.23 115.33 115.47 115.95 116.03 116.15 117.44
117.80 118.03 118.25 118.35 119.30 119.32 119.37 119.48 119.66 119.75
119.87 120.48 120.60 120.92 121.20 121.40 121.49 121.58 121.78 121.84
122.17 122.21 122.22 122.22 122.56 122.70 122.74 122.91 122.95 123.14
123.23 123.29 123.32 123.46 123.84 124.06 124.08 124.18 124.51 124.59
124.60 124.84 124.95 125.24 125.37 125.40 125.40 125.70 125.73 125.73
126.17 126.18 126.23 126.42 126.52 126.55 126.59 126.87 126.91 127.01
127.05 127.07 127.15 127.25 127.30 127.44 127.46 127.73 127.83 127.87
127.87 127.88 128.06 128.18 128.24 128.25 128.49 128.52 128.90 128.95
129.00 129.30 129.53 129.66
4 1 -23.65 -23.15 -23.14 -23.11 -22.93 -22.89 -22.87 -22.82 -22.65 -22.65
-22.64 -22.64 -22.61 -22.61 -22.55 -22.52 -22.47 -22.47 -22.46 -22.46
-22.45 -22.45 -22.44 -22.44 -22.43 -22.42 -22.42 -22.42 -22.40 -22.36
-22.35 -22.34 -11.93 -11.60 -11.60 -11.56 -11.55 -11.53 -11.52 -11.52
-11.50 -11.50 -11.48 -11.47 -11.47 -11.46 -11.46 -11.45 -11.44 -11.43
-11.42 -11.42 -11.41 -11.41 -11.41 -11.38 -11.38 -11.37 -11.37 -11.35
-11.34 -11.30 -11.30 -11.29 -11.29 -11.28 -11.27 -11.27 -11.26 -11.26
-11.25 -11.25 -11.25 -11.24 -11.24 -11.23 -11.22 -11.18 -11.18 -11.18
-11.17 -11.17 -11.15 -11.15 -11.14 -11.13 -11.13 -11.10 -11.08 -11.07
-11.05 -11.05 -11.04 -11.03 -11.02 -11.01 -11.01 -10.98 -10.97 -10.97
-10.96 -10.93 -10.92 -10.89 -10.89 -10.87 -10.87 -10.86 -10.83 -10.82
-10.81 -10.79 -10.78 -10.77 -10.74 -10.74 -10.73 -10.70 -10.70 -10.70
-10.66 -10.65 -10.65 -10.63 -10.61 -10.59 -10.59 -10.57 -10.52 -10.52
-10.51 -10.50 -10.50 -10.49 -10.48 -10.48 -10.48 -10.46 -10.46 -10.46
-10.45 -10.44 -10.43 -10.43 -10.42 -10.41 -10.41 -10.40 -10.39 -10.38
-10.37 -10.37 -10.36 -10.36 -10.35 -10.35 -10.34 -10.34 -10.34 -10.34
-10.34 -10.33 -10.33 -10.33 -10.32 -10.32 -10.31 -10.30 -10.30 -10.29
-10.29 -10.29 -10.29 -10.29 -10.28 -10.26 -10.24 -10.24 -10.17 -10.13
-10.10 -10.09 -10.09 -10.09 -10.08 -10.07 -10.06 -10.03 -10.02 -10.02
-9.97 -9.90 -9.89 -9.89 -9.88 -9.63 -9.51 -9.46 -9.45 -9.22
-9.18 -9.17 -9.06 -8.96 -8.92 -8.91 -8.91 -8.87 -8.83 -8.81
-8.81 -8.80 -8.77 -8.75 -8.74 -8.52 -8.40 -8.38 -8.31 -8.06
-8.05 -8.03 -7.81 -7.78 -7.77 -7.75 -7.74 -7.67 -7.66 -7.65
-7.64 -7.60 -7.58 -7.53 -7.52 -7.42 -7.42 -7.39 -7.38 -7.36
-7.35 -7.34 -7.31 -7.28 -7.26 -7.24 -7.24 -7.24 -7.22 -7.22
-7.20 -7.14 -6.95 -6.94 -6.92 -6.86 -6.85 -6.84 -6.79 -6.73
-6.71 -6.66 -6.61 -6.60 -6.57 -6.56 -6.52 -6.50 -6.49 -6.48
-6.48 -6.43 -6.43 -6.42 -6.41 -6.29 -6.21 -6.21 -6.19 -5.90
-5.89 -5.84 -5.79 -2.77 -2.76 -2.75 -2.74 -0.96 -0.89 -0.88
-0.86 -0.86 -0.82 -0.81 -0.81 0.17 0.18 0.23 0.34 0.37
0.40 0.40 0.40 1.17 1.34 1.34 1.45 1.46 1.49 1.50
1.52 1.56 1.59 1.62 1.79 2.18 2.23 2.26 2.33 2.35
2.38 2.42 2.45 3.02 3.02 3.04 3.19 3.51 3.57 3.76
3.77 3.86 3.87 3.87 3.88 3.90 3.94 4.02 4.04 4.05
4.08 4.13 4.42 5.51 5.58 5.70 5.71 5.92 5.92 6.00
6.09 6.20 6.24 6.29 6.33 6.35 6.45 6.49 6.49 6.63
6.65 6.82 6.86 6.97 6.98 7.01 7.07 7.22 7.58 7.59
7.64 7.71 7.74 7.84 7.94 7.96 8.01 8.07 8.08 8.10
8.12 8.13 8.16 8.19 8.25 8.25 8.31 8.32 8.33 8.37
8.43 8.43 8.44 8.46 8.49 8.53 8.53 8.56 8.56 8.64
8.65 8.66 8.67 8.71 8.74 8.74 8.76 8.79 8.85 8.87
8.90 10.43 10.55 13.75 13.88 14.53 14.83 14.97 15.46 15.73
15.78 15.84 16.47 17.66 17.68 17.72 17.74 19.13 19.20 21.32
21.46 23.00 23.03 23.06 23.48 23.83 24.17 24.48 26.05 26.23
26.23 26.52 26.59 26.66 26.73 26.73 26.86 26.90 26.97 27.40
28.41 28.43 28.53 28.63 28.75 28.75 28.76 28.83 28.83 29.04
29.04 29.82 30.01 30.02 30.04 30.07 30.11 30.22 30.32 30.34
30.43 30.48 30.53 30.65 30.68 30.73 30.73 30.77 30.78 30.82
30.86 30.87 30.93 30.96 30.98 30.98 31.16 31.21 31.22 31.48
31.59 31.60 31.61 31.62 31.77 31.79 31.84 31.94 32.04 32.15
32.20 32.22 32.23 32.26 32.28 32.29 32.38 32.39 32.40 32.42
32.42 32.46 32.46 32.47 32.49 32.53 32.56 32.58 32.59 32.63
32.64 32.70 32.88 32.89 32.90 33.00 33.23 33.56 33.63 33.73
33.74 33.75 33.81 33.88 34.06 34.10 34.11 34.13 34.24 34.24
34.25 34.30 34.34 34.38 34.43 34.43 34.47 34.53 34.55 34.56
34.57 34.60 34.61 34.62 34.70 34.71 34.78 34.84 34.91 34.94
34.97 34.98 35.03 35.11 35.15 35.19 35.31 35.42 35.46 35.57
35.59 35.62 35.72 35.78 35.94 36.48 36.66 36.68 37.09 37.13
37.20 37.37 38.02 38.17 39.30 39.52 39.74 39.97 40.34 40.40
41.70 41.74 41.92 42.75 43.84 43.87 44.32 44.62 44.76 44.89
44.93 45.47 45.57 45.62 45.79 45.89 46.20 46.77 46.81 46.91
47.05 47.12 47.23 47.35 47.45 47.62 47.70 47.75 47.91 47.98
47.99 48.14 48.40 48.47 48.60 48.74 48.78 48.79 48.90 49.03
49.14 49.15 49.24 49.30 49.30 49.39 49.43 49.44 49.44 49.53
49.57 49.69 49.70 49.71 49.72 49.73 49.91 49.91 49.97 49.98
49.99 50.00 50.06 50.08 50.27 50.33 50.36 50.42 50.51 50.71
50.74 50.78 50.80 50.81 50.93 51.20 51.45 51.46 51.61 51.65
51.71 51.77 51.84 51.88 51.93 51.97 51.99 52.02 52.02 52.17
52.42 52.45 52.50 52.52 52.69 52.70 52.80 52.86 52.87 53.08
53.11 53.17 53.47 53.56 53.79 53.81 53.96 54.02 54.13 54.17
54.37 54.51 55.18 55.49 56.43 56.44 59.12 59.19 59.30 59.71
59.80 59.97 60.06 60.44 60.62 61.49 61.95 62.12 62.26 62.63
62.79 63.51 63.58 63.62 63.68 63.88 64.18 64.27 64.46 64.60
64.62 65.09 65.92 66.06 66.17 67.24 67.64 68.61 68.77 99.82
99.89 100.10 100.36 100.46 100.48 100.62 100.75 101.02 101.28 101.52
101.71 104.84 104.86 105.05 105.05 105.20 105.29 105.31 105.34 105.57
105.58 105.78 105.78 106.00 106.01 106.03 106.34 107.01 107.03 107.03
107.13 107.20 107.24 107.62 108.44 108.48 108.49 108.63 108.83 108.84
108.90 108.92 108.95 108.96 109.03 109.58 109.84 109.93 110.17 110.19
110.23 110.24 110.43 110.51 110.54 110.65 110.74 110.76 110.76 110.83
110.95 114.54 114.55 115.41 115.43 116.27 117.98 118.12 118.12 118.36
118.44 118.48 118.76 118.95 119.13 119.19 119.31 119.48 119.76 119.78
119.97 119.99 120.39 120.45 120.47 120.53 120.85 121.04 121.10 121.20
121.81 122.01 122.04 122.43 122.62 122.80 122.91 122.94 123.46 123.66
123.69 123.82 123.99 124.16 124.37 124.43 124.56 124.66 124.77 124.94
125.03 125.09 125.10 125.20 125.33 125.37 125.44 125.50 125.73 125.77
125.86 125.88 125.92 125.98 125.99 126.02 126.15 126.27 126.37 126.52
126.66 126.79 126.81 127.41 127.44 127.68 127.72 127.84 127.87 127.93
127.93 127.98 128.06 128.15 128.20 128.45 128.64 128.65 128.70 128.71
129.44 129.49 129.69 129.93
5 1 -23.66 -23.16 -23.12 -23.10 -22.96 -22.94 -22.71 -22.71 -22.70 -22.69
-22.67 -22.64 -22.64 -22.59 -22.54 -22.53 -22.53 -22.53 -22.52 -22.47
-22.47 -22.47 -22.43 -22.40 -22.40 -22.40 -22.39 -22.39 -22.38 -22.36
-22.34 -22.32 -11.94 -11.68 -11.62 -11.58 -11.58 -11.57 -11.56 -11.53
-11.53 -11.52 -11.51 -11.51 -11.51 -11.49 -11.49 -11.47 -11.40 -11.40
-11.39 -11.38 -11.34 -11.33 -11.32 -11.30 -11.30 -11.29 -11.29 -11.28
-11.27 -11.27 -11.26 -11.26 -11.25 -11.25 -11.25 -11.24 -11.24 -11.23
-11.23 -11.22 -11.20 -11.20 -11.19 -11.19 -11.17 -11.17 -11.17 -11.17
-11.15 -11.15 -11.14 -11.14 -11.14 -11.14 -11.13 -11.13 -11.11 -11.11
-11.10 -11.10 -11.10 -11.07 -11.06 -11.06 -11.04 -11.03 -11.02 -11.01
-11.00 -11.00 -10.99 -10.99 -10.95 -10.95 -10.94 -10.87 -10.87 -10.87
-10.83 -10.81 -10.76 -10.74 -10.73 -10.73 -10.72 -10.71 -10.70 -10.69
-10.66 -10.63 -10.61 -10.61 -10.59 -10.59 -10.57 -10.56 -10.54 -10.54
-10.53 -10.51 -10.50 -10.50 -10.50 -10.49 -10.47 -10.47 -10.47 -10.46
-10.46 -10.45 -10.45 -10.44 -10.44 -10.43 -10.43 -10.42 -10.42 -10.41
-10.40 -10.39 -10.38 -10.38 -10.38 -10.37 -10.37 -10.36 -10.35 -10.35
-10.35 -10.33 -10.33 -10.33 -10.32 -10.32 -10.31 -10.30 -10.30 -10.30
-10.29 -10.29 -10.29 -10.29 -10.28 -10.27 -10.25 -10.24 -10.23 -10.20
-10.20 -10.19 -10.19 -10.17 -10.16 -10.15 -10.15 -9.84 -9.72 -9.72
-9.70 -9.66 -9.66 -9.64 -9.57 -9.48 -9.48 -9.46 -9.45 -9.38
-9.35 -9.35 -9.32 -9.30 -9.14 -9.12 -8.99 -8.74 -8.73 -8.71
-8.54 -8.48 -8.39 -8.37 -8.37 -8.36 -8.27 -8.20 -8.20 -8.20
-8.16 -8.14 -8.13 -8.11 -8.11 -8.11 -8.06 -8.04 -7.96 -7.96
-7.81 -7.75 -7.68 -7.65 -7.61 -7.45 -7.44 -7.41 -7.40 -7.31
-7.28 -7.13 -7.12 -7.10 -7.06 -7.05 -7.05 -7.03 -7.00 -7.00
-6.98 -6.95 -6.94 -6.93 -6.92 -6.91 -6.88 -6.87 -6.86 -6.84
-6.84 -6.67 -6.63 -6.63 -6.62 -6.60 -6.46 -6.41 -6.37 -6.37
-6.37 -6.37 -6.35 -6.35 -6.35 -6.31 -6.31 -6.30 -6.28 -6.05
-6.00 -5.92 -5.88 -3.46 -3.44 -1.27 -1.26 -1.16 -1.16 -1.12
-1.11 -1.10 -1.08 -0.45 -0.29 -0.09 0.05 0.06 0.09 0.10
0.12 0.13 0.25 0.75 0.81 0.93 0.97 1.60 1.63 1.64
1.68 1.69 1.74 1.81 1.88 2.66 2.70 2.84 2.88 2.92
2.92 2.96 2.98 2.99 3.02 3.04 3.08 3.23 3.24 3.28
3.34 3.43 3.48 3.53 3.64 4.02 4.22 4.68 4.78 4.90
4.90 4.94 4.95 5.03 5.03 5.05 5.14 5.15 5.25 5.29
5.29 5.31 5.37 6.57 6.59 6.72 6.77 6.82 6.82 6.87
7.06 7.15 7.18 7.21 7.23 7.33 7.34 7.36 7.37 7.41
7.42 7.43 7.50 7.53 7.55 7.57 7.63 7.66 7.67 7.82
8.01 8.10 8.12 8.12 8.12 8.23 8.23 8.29 8.32 8.39
8.39 8.40 8.43 8.46 8.52 8.59 8.68 8.73 8.77 8.78
8.81 8.85 8.86 8.87 8.87 8.88 8.90 8.90 8.93 9.00
9.00 9.52 10.66 10.68 12.92 13.54 13.79 15.12 15.52 16.08
16.28 16.75 16.78 16.91 18.88 22.26 22.26 22.38 22.88 23.05
23.33 23.69 23.97 24.80 24.80 24.92 24.93 25.44 25.66 26.04
26.08 26.10 26.11 26.25 26.33 26.46 26.61 26.84 26.96 27.10
28.57 28.64 28.64 28.76 28.83 28.86 28.93 28.94 28.99 29.02
29.14 29.15 29.19 29.24 29.26 29.29 29.37 29.47 29.50 29.53
29.84 30.29 30.38 30.42 30.51 30.63 30.73 30.76 30.79 30.93
30.97 31.00 31.06 31.10 31.12 31.17 31.17 31.21 31.32 31.36
31.42 31.43 31.43 31.46 31.50 31.60 31.62 31.64 31.65 31.65
31.67 31.77 31.77 31.86 31.86 31.92 31.95 31.95 31.96 32.03
32.04 32.09 32.10 32.14 32.16 32.33 32.73 32.86 32.96 32.97
33.13 33.14 33.17 33.38 33.42 33.43 33.45 33.47 33.55 33.57
33.59 33.64 33.64 33.66 33.70 33.72 33.82 33.82 33.87 33.88
34.00 34.06 34.06 34.24 34.24 34.28 34.31 34.34 34.37 34.39
34.40 34.42 34.42 34.48 34.55 34.57 34.71 34.80 34.83 34.85
34.86 34.94 35.22 35.24 35.39 35.43 35.49 35.65 35.68 35.76
35.77 36.12 36.15 36.42 36.42 36.48 36.85 37.04 37.07 37.37
37.77 39.30 39.35 39.52 39.78 39.89 39.92 40.12 41.24 41.29
41.45 41.71 44.16 44.70 44.72 44.89 45.08 45.15 45.28 45.39
45.54 45.85 46.10 46.13 46.32 46.33 46.64 46.67 46.68 46.71
46.81 46.89 46.92 47.03 47.07 47.10 47.21 47.23 47.35 47.58
47.59 47.78 47.79 47.88 47.91 48.21 48.22 48.22 48.29 48.32
48.50 48.55 48.65 48.76 48.86 48.90 49.04 49.20 49.25 49.26
49.44 49.45 49.46 49.83 49.85 50.07 50.10 50.23 50.28 50.41
50.53 50.68 50.72 50.78 50.82 50.83 50.90 51.01 51.06 51.11
51.13 51.16 51.17 51.24 51.25 51.27 51.32 51.47 51.50 51.55
51.64 51.71 51.72 51.86 51.97 52.03 52.07 52.12 52.33 52.39
52.55 52.71 52.73 52.76 52.84 52.86 52.87 52.90 53.01 53.05
53.06 53.09 53.16 53.19 53.20 53.27 53.47 53.47 53.79 54.08
54.93 55.07 55.09 56.33 56.51 56.95 57.05 57.14 57.74 58.13
58.25 58.33 59.22 59.58 59.76 59.77 60.45 61.41 61.42 61.59
61.77 62.14 62.72 63.81 63.88 63.96 64.22 65.34 65.40 65.42
65.84 66.54 66.59 66.75 67.17 67.53 67.58 67.99 68.82 98.59
98.79 98.88 99.29 99.69 99.71 104.42 104.58 104.63 104.71 104.91
105.13 105.13 105.15 105.76 106.10 106.27 106.30 106.31 106.32 106.36
106.38 106.44 106.51 106.55 106.55 106.59 106.59 106.64 106.72 106.80
106.85 106.87 106.90 107.00 107.11 107.28 107.58 107.98 107.98 108.26
108.51 108.56 108.62 108.96 109.58 109.60 109.70 109.72 109.74 109.77
110.08 110.21 110.23 110.24 110.49 110.86 110.99 111.04 111.29 111.44
111.58 114.79 115.06 115.23 115.33 115.47 115.95 116.03 116.15 117.44
117.80 118.03 118.25 118.35 119.30 119.32 119.37 119.48 119.66 119.75
119.87 120.48 120.60 120.92 121.20 121.40 121.49 121.58 121.78 121.84
122.17 122.21 122.22 122.22 122.56 122.70 122.74 122.91 122.95 123.14
123.23 123.29 123.32 123.46 123.84 124.06 124.08 124.18 124.51 124.59
124.60 124.84 124.95 125.24 125.37 125.40 125.40 125.70 125.73 125.73
126.17 126.18 126.23 126.42 126.51 126.55 126.59 126.87 126.91 127.01
127.05 127.07 127.15 127.25 127.30 127.44 127.46 127.73 127.83 127.87
127.87 127.88 128.06 128.18 128.24 128.25 128.49 128.52 128.90 128.95
129.00 129.30 129.53 129.66
6 1 -23.65 -23.15 -23.14 -23.11 -22.93 -22.89 -22.87 -22.82 -22.65 -22.65
-22.64 -22.64 -22.61 -22.61 -22.55 -22.52 -22.47 -22.47 -22.46 -22.46
-22.45 -22.45 -22.44 -22.44 -22.43 -22.42 -22.42 -22.42 -22.40 -22.36
-22.35 -22.34 -11.93 -11.60 -11.60 -11.56 -11.55 -11.53 -11.52 -11.52
-11.50 -11.50 -11.48 -11.47 -11.47 -11.46 -11.46 -11.45 -11.44 -11.43
-11.42 -11.42 -11.41 -11.41 -11.41 -11.38 -11.38 -11.37 -11.37 -11.35
-11.34 -11.30 -11.30 -11.29 -11.29 -11.28 -11.27 -11.27 -11.26 -11.26
-11.25 -11.25 -11.25 -11.24 -11.24 -11.23 -11.22 -11.18 -11.18 -11.18
-11.17 -11.17 -11.15 -11.15 -11.14 -11.13 -11.13 -11.10 -11.08 -11.07
-11.05 -11.05 -11.04 -11.03 -11.02 -11.01 -11.01 -10.98 -10.97 -10.97
-10.96 -10.93 -10.92 -10.89 -10.89 -10.87 -10.87 -10.86 -10.83 -10.82
-10.81 -10.79 -10.78 -10.77 -10.74 -10.74 -10.73 -10.70 -10.70 -10.70
-10.66 -10.65 -10.65 -10.63 -10.61 -10.59 -10.59 -10.57 -10.52 -10.52
-10.51 -10.50 -10.50 -10.49 -10.48 -10.48 -10.48 -10.46 -10.46 -10.46
-10.45 -10.44 -10.43 -10.43 -10.42 -10.41 -10.41 -10.40 -10.39 -10.38
-10.37 -10.37 -10.36 -10.36 -10.35 -10.35 -10.34 -10.34 -10.34 -10.34
-10.34 -10.33 -10.33 -10.33 -10.32 -10.32 -10.31 -10.30 -10.30 -10.29
-10.29 -10.29 -10.29 -10.29 -10.28 -10.26 -10.24 -10.24 -10.17 -10.13
-10.10 -10.09 -10.09 -10.09 -10.08 -10.07 -10.06 -10.03 -10.02 -10.02
-9.97 -9.90 -9.89 -9.89 -9.88 -9.63 -9.51 -9.46 -9.45 -9.22
-9.18 -9.17 -9.06 -8.96 -8.92 -8.91 -8.91 -8.87 -8.83 -8.81
-8.81 -8.80 -8.77 -8.75 -8.74 -8.52 -8.40 -8.38 -8.31 -8.06
-8.05 -8.03 -7.81 -7.78 -7.77 -7.75 -7.74 -7.67 -7.66 -7.65
-7.64 -7.60 -7.58 -7.53 -7.52 -7.42 -7.42 -7.39 -7.38 -7.36
-7.35 -7.34 -7.31 -7.28 -7.26 -7.24 -7.24 -7.24 -7.22 -7.22
-7.20 -7.14 -6.95 -6.94 -6.92 -6.86 -6.85 -6.84 -6.79 -6.73
-6.71 -6.66 -6.61 -6.60 -6.57 -6.56 -6.52 -6.50 -6.49 -6.48
-6.48 -6.43 -6.43 -6.42 -6.41 -6.29 -6.21 -6.21 -6.19 -5.90
-5.89 -5.84 -5.79 -2.77 -2.76 -2.75 -2.74 -0.96 -0.89 -0.88
-0.86 -0.86 -0.82 -0.81 -0.81 0.17 0.18 0.23 0.34 0.37
0.40 0.40 0.40 1.17 1.34 1.34 1.45 1.46 1.49 1.50
1.52 1.56 1.59 1.62 1.79 2.18 2.23 2.26 2.33 2.35
2.38 2.42 2.45 3.02 3.02 3.04 3.19 3.51 3.57 3.76
3.77 3.86 3.87 3.87 3.88 3.90 3.94 4.02 4.04 4.05
4.08 4.13 4.42 5.51 5.58 5.70 5.71 5.92 5.92 6.00
6.09 6.20 6.24 6.29 6.33 6.35 6.45 6.49 6.49 6.63
6.65 6.82 6.86 6.97 6.98 7.01 7.07 7.22 7.58 7.59
7.64 7.71 7.74 7.84 7.94 7.96 8.01 8.07 8.08 8.10
8.12 8.13 8.16 8.19 8.25 8.25 8.31 8.32 8.33 8.37
8.43 8.43 8.44 8.46 8.49 8.53 8.53 8.56 8.56 8.64
8.65 8.66 8.67 8.71 8.74 8.74 8.76 8.79 8.85 8.87
8.90 10.43 10.55 13.75 13.88 14.53 14.83 14.97 15.46 15.73
15.78 15.84 16.47 17.66 17.68 17.72 17.74 19.13 19.20 21.32
21.46 23.00 23.03 23.06 23.48 23.83 24.17 24.48 26.05 26.23
26.23 26.52 26.59 26.66 26.73 26.73 26.86 26.90 26.97 27.40
28.41 28.43 28.53 28.63 28.75 28.75 28.76 28.83 28.83 29.04
29.04 29.82 30.01 30.02 30.04 30.07 30.11 30.22 30.32 30.34
30.43 30.48 30.53 30.65 30.68 30.73 30.73 30.77 30.78 30.82
30.86 30.87 30.93 30.96 30.98 30.98 31.16 31.21 31.22 31.48
31.59 31.60 31.61 31.62 31.77 31.79 31.84 31.94 32.04 32.15
32.20 32.22 32.23 32.26 32.28 32.29 32.38 32.39 32.40 32.42
32.42 32.46 32.46 32.47 32.49 32.53 32.56 32.58 32.59 32.63
32.64 32.70 32.88 32.89 32.90 33.00 33.23 33.56 33.63 33.73
33.74 33.75 33.81 33.88 34.06 34.10 34.11 34.13 34.24 34.24
34.25 34.30 34.34 34.38 34.43 34.43 34.47 34.53 34.55 34.56
34.57 34.60 34.61 34.62 34.70 34.71 34.78 34.84 34.91 34.94
34.97 34.98 35.04 35.11 35.15 35.19 35.31 35.42 35.46 35.57
35.59 35.62 35.72 35.78 35.94 36.48 36.66 36.68 37.09 37.13
37.20 37.37 38.02 38.17 39.30 39.52 39.74 39.97 40.34 40.40
41.70 41.74 41.92 42.75 43.84 43.87 44.32 44.62 44.76 44.89
44.93 45.47 45.57 45.62 45.79 45.89 46.20 46.77 46.81 46.91
47.05 47.12 47.23 47.35 47.45 47.62 47.70 47.75 47.91 47.98
47.99 48.14 48.40 48.47 48.60 48.74 48.78 48.79 48.90 49.03
49.14 49.15 49.24 49.30 49.30 49.39 49.43 49.44 49.44 49.53
49.57 49.69 49.70 49.71 49.72 49.73 49.91 49.91 49.97 49.98
49.99 50.00 50.06 50.08 50.27 50.33 50.36 50.42 50.51 50.71
50.74 50.78 50.80 50.81 50.93 51.20 51.45 51.46 51.61 51.65
51.71 51.77 51.84 51.88 51.93 51.97 51.99 52.02 52.02 52.17
52.42 52.45 52.50 52.52 52.69 52.70 52.80 52.86 52.87 53.08
53.11 53.17 53.47 53.56 53.79 53.81 53.96 54.02 54.13 54.17
54.37 54.51 55.18 55.49 56.43 56.44 59.12 59.19 59.30 59.71
59.80 59.97 60.06 60.44 60.62 61.49 61.95 62.12 62.26 62.63
62.79 63.51 63.58 63.62 63.68 63.88 64.18 64.27 64.46 64.60
64.62 65.09 65.92 66.06 66.17 67.24 67.64 68.61 68.77 99.82
99.89 100.10 100.36 100.46 100.48 100.62 100.75 101.02 101.28 101.52
101.71 104.84 104.86 105.05 105.05 105.20 105.29 105.31 105.34 105.57
105.58 105.78 105.78 106.00 106.01 106.03 106.34 107.01 107.03 107.03
107.13 107.20 107.24 107.62 108.44 108.48 108.49 108.63 108.83 108.84
108.90 108.92 108.95 108.96 109.03 109.58 109.84 109.94 110.17 110.19
110.23 110.24 110.43 110.51 110.54 110.65 110.74 110.76 110.76 110.83
110.95 114.54 114.55 115.41 115.43 116.27 117.98 118.12 118.12 118.36
118.44 118.48 118.76 118.95 119.13 119.19 119.31 119.48 119.76 119.78
119.97 119.99 120.39 120.45 120.47 120.53 120.85 121.04 121.10 121.20
121.81 122.01 122.04 122.44 122.62 122.80 122.91 122.94 123.46 123.66
123.69 123.82 123.99 124.16 124.37 124.43 124.56 124.66 124.77 124.94
125.03 125.09 125.10 125.20 125.33 125.36 125.44 125.50 125.73 125.77
125.86 125.88 125.92 125.98 125.99 126.02 126.15 126.27 126.37 126.52
126.66 126.79 126.81 127.41 127.44 127.68 127.72 127.84 127.87 127.93
127.93 127.98 128.06 128.15 128.20 128.45 128.64 128.65 128.70 128.71
129.44 129.49 129.69 129.93
7 1 -23.65 -23.14 -23.14 -23.12 -22.92 -22.88 -22.88 -22.81 -22.67 -22.67
-22.65 -22.64 -22.62 -22.62 -22.55 -22.51 -22.46 -22.45 -22.44 -22.44
-22.44 -22.43 -22.43 -22.43 -22.43 -22.43 -22.42 -22.42 -22.41 -22.38
-22.38 -22.35 -11.93 -11.60 -11.60 -11.55 -11.53 -11.53 -11.52 -11.50
-11.50 -11.49 -11.48 -11.47 -11.47 -11.47 -11.47 -11.47 -11.45 -11.45
-11.43 -11.43 -11.43 -11.42 -11.41 -11.40 -11.36 -11.36 -11.36 -11.35
-11.35 -11.29 -11.29 -11.29 -11.27 -11.27 -11.26 -11.24 -11.24 -11.24
-11.23 -11.23 -11.23 -11.22 -11.22 -11.20 -11.18 -11.18 -11.17 -11.17
-11.17 -11.16 -11.15 -11.15 -11.15 -11.15 -11.11 -11.11 -11.11 -11.09
-11.07 -11.07 -11.06 -11.06 -11.03 -11.03 -11.02 -11.00 -10.99 -10.99
-10.96 -10.93 -10.93 -10.90 -10.86 -10.86 -10.85 -10.85 -10.82 -10.81
-10.80 -10.79 -10.79 -10.78 -10.75 -10.75 -10.75 -10.71 -10.71 -10.70
-10.66 -10.66 -10.64 -10.63 -10.59 -10.59 -10.57 -10.57 -10.53 -10.52
-10.52 -10.51 -10.49 -10.48 -10.48 -10.48 -10.48 -10.45 -10.45 -10.45
-10.44 -10.44 -10.43 -10.43 -10.43 -10.42 -10.42 -10.41 -10.40 -10.40
-10.38 -10.38 -10.38 -10.36 -10.35 -10.35 -10.35 -10.35 -10.35 -10.34
-10.34 -10.33 -10.33 -10.32 -10.32 -10.32 -10.30 -10.30 -10.30 -10.30
-10.29 -10.28 -10.26 -10.26 -10.26 -10.26 -10.22 -10.22 -10.14 -10.13
-10.10 -10.10 -10.10 -10.08 -10.08 -10.07 -10.07 -10.04 -9.98 -9.98
-9.96 -9.89 -9.87 -9.85 -9.85 -9.69 -9.53 -9.50 -9.50 -9.19
-9.19 -9.19 -9.05 -8.93 -8.92 -8.91 -8.91 -8.86 -8.79 -8.78
-8.76 -8.76 -8.76 -8.75 -8.75 -8.56 -8.46 -8.46 -8.37 -8.10
-8.06 -8.06 -7.82 -7.82 -7.80 -7.80 -7.77 -7.73 -7.73 -7.71
-7.65 -7.61 -7.53 -7.46 -7.46 -7.38 -7.38 -7.35 -7.33 -7.31
-7.30 -7.30 -7.29 -7.24 -7.24 -7.23 -7.23 -7.19 -7.19 -7.17
-7.17 -7.14 -6.99 -6.99 -6.93 -6.91 -6.86 -6.86 -6.83 -6.69
-6.67 -6.67 -6.67 -6.58 -6.58 -6.51 -6.50 -6.49 -6.49 -6.49
-6.46 -6.46 -6.45 -6.43 -6.41 -6.37 -6.26 -6.26 -6.23 -5.85
-5.85 -5.78 -5.74 -2.74 -2.74 -2.73 -2.73 -1.01 -0.94 -0.94
-0.88 -0.88 -0.85 -0.85 -0.82 0.22 0.22 0.28 0.34 0.40
0.43 0.43 0.43 1.26 1.30 1.30 1.43 1.53 1.53 1.53
1.56 1.59 1.66 1.66 1.75 2.15 2.15 2.24 2.28 2.29
2.37 2.37 2.39 3.02 3.02 3.06 3.16 3.62 3.62 3.72
3.72 3.82 3.82 3.87 3.93 3.99 4.01 4.01 4.10 4.10
4.13 4.20 4.47 5.28 5.39 5.45 5.45 5.95 5.95 5.95
5.99 6.23 6.26 6.33 6.33 6.39 6.48 6.49 6.49 6.57
6.66 6.75 6.75 6.81 6.81 6.81 6.98 7.00 7.38 7.66
7.66 7.82 7.82 7.90 7.91 8.01 8.01 8.03 8.04 8.07
8.10 8.15 8.15 8.15 8.25 8.25 8.33 8.33 8.34 8.38
8.40 8.46 8.47 8.47 8.50 8.58 8.62 8.62 8.69 8.72
8.72 8.78 8.78 8.83 8.83 8.90 8.91 8.98 8.99 8.99
9.10 10.47 10.54 13.96 13.96 14.88 14.88 14.98 15.77 15.91
16.06 16.06 16.72 17.69 17.69 17.81 18.04 18.95 19.42 21.27
21.27 23.30 23.36 23.36 23.68 24.39 24.39 24.71 24.91 25.09
25.09 25.11 25.29 25.46 25.46 25.46 25.99 26.42 26.42 27.39
27.90 28.29 28.30 28.45 28.45 28.63 28.63 29.17 29.55 29.55
29.65 29.65 29.81 29.87 30.05 30.05 30.15 30.15 30.29 30.42
30.42 30.52 30.56 30.58 30.58 30.58 30.63 30.69 30.74 30.74
30.76 30.77 30.80 30.80 30.80 30.84 31.25 31.35 31.35 31.60
31.66 31.66 31.68 31.76 31.79 31.92 32.24 32.24 32.25 32.26
32.32 32.33 32.33 32.40 32.41 32.41 32.46 32.46 32.48 32.57
32.58 32.58 32.58 32.58 32.64 32.71 32.71 32.74 32.78 32.83
32.86 32.86 32.91 32.91 32.95 33.09 33.12 33.52 33.52 33.63
33.66 33.75 33.75 34.00 34.07 34.10 34.10 34.31 34.33 34.33
34.33 34.38 34.44 34.44 34.46 34.48 34.49 34.52 34.52 34.53
34.55 34.56 34.56 34.59 34.62 34.64 34.64 34.64 34.72 34.84
34.84 34.95 35.00 35.06 35.15 35.15 35.15 35.35 35.35 35.36
35.45 35.56 35.68 35.76 35.76 36.76 36.76 36.91 37.20 37.39
37.39 37.50 38.31 38.43 39.68 39.68 40.46 40.61 40.99 40.99
41.86 42.04 42.04 43.01 43.74 43.74 44.35 44.40 44.63 44.90
44.90 45.45 45.64 45.64 45.89 46.23 46.63 46.74 46.82 46.82
47.09 47.14 47.14 47.19 47.26 47.26 47.41 47.41 47.69 47.78
47.82 47.87 47.87 48.01 48.33 48.33 48.51 48.56 48.71 48.71
48.73 49.00 49.00 49.06 49.11 49.11 49.16 49.19 49.30 49.32
49.40 49.40 49.40 49.46 49.46 49.46 49.59 49.92 49.92 49.94
49.97 50.07 50.37 50.40 50.40 50.58 50.61 50.61 50.74 50.79
50.91 50.94 50.94 51.08 51.16 51.16 51.25 51.57 51.62 51.62
51.69 51.81 51.81 51.84 51.92 52.04 52.04 52.05 52.08 52.11
52.18 52.18 52.26 52.26 52.35 52.49 52.61 52.74 52.74 52.79
53.30 53.33 53.89 53.90 54.16 54.18 54.27 54.28 54.58 54.58
54.67 54.74 55.61 55.61 56.40 56.57 58.78 58.98 58.98 59.36
59.55 59.55 59.67 60.17 60.35 61.51 61.56 61.56 61.76 62.51
62.51 63.50 63.54 63.80 63.81 63.81 64.22 64.47 64.61 64.61
64.81 66.19 66.87 66.91 66.91 67.52 67.52 68.46 68.70 99.68
99.86 99.86 100.31 100.64 100.64 100.78 100.78 101.39 101.39 101.40
101.78 104.78 104.78 104.85 104.96 105.06 105.08 105.08 105.12 105.25
105.30 105.40 105.41 105.90 105.90 106.17 106.18 106.99 107.03 107.03
107.08 107.15 107.15 107.82 108.87 109.01 109.01 109.09 109.13 109.13
109.21 109.21 109.43 109.48 109.50 109.50 109.66 109.91 109.91 110.00
110.02 110.02 110.11 110.13 110.33 110.34 110.34 110.34 110.61 110.72
110.72 114.82 114.82 115.73 115.73 116.04 117.54 117.54 117.83 117.88
117.88 117.95 118.41 118.68 118.81 119.34 119.34 119.36 119.45 119.45
119.73 120.21 120.40 120.40 120.60 120.71 120.88 121.22 121.22 121.75
121.89 122.23 122.23 122.74 122.90 122.90 122.92 123.58 123.71 123.71
123.75 123.83 123.85 124.02 124.05 124.05 124.67 124.71 124.71 124.76
124.84 125.07 125.07 125.13 125.15 125.30 125.36 125.36 125.37 125.89
125.89 125.89 126.10 126.28 126.28 126.36 126.36 126.36 126.51 126.51
126.54 126.74 127.18 127.20 127.44 127.44 127.61 127.62 127.74 127.87
128.01 128.01 128.13 128.13 128.25 128.48 128.76 128.81 128.90 128.90
129.30 129.30 129.49 129.76
8 1 -23.65 -23.14 -23.13 -23.13 -22.87 -22.87 -22.85 -22.84 -22.77 -22.77
-22.77 -22.59 -22.47 -22.47 -22.46 -22.46 -22.46 -22.46 -22.45 -22.45
-22.44 -22.44 -22.44 -22.43 -22.43 -22.43 -22.43 -22.42 -22.42 -22.42
-22.42 -22.41 -11.92 -11.57 -11.57 -11.56 -11.51 -11.50 -11.50 -11.48
-11.46 -11.46 -11.46 -11.46 -11.45 -11.45 -11.43 -11.43 -11.42 -11.42
-11.42 -11.42 -11.42 -11.40 -11.40 -11.40 -11.40 -11.40 -11.38 -11.38
-11.38 -11.38 -11.37 -11.37 -11.34 -11.34 -11.33 -11.33 -11.30 -11.30
-11.29 -11.29 -11.28 -11.28 -11.26 -11.26 -11.26 -11.26 -11.24 -11.24
-11.08 -11.06 -11.06 -11.02 -11.01 -11.01 -11.01 -11.01 -11.01 -11.00
-11.00 -11.00 -10.99 -10.98 -10.97 -10.97 -10.96 -10.96 -10.96 -10.95
-10.95 -10.94 -10.93 -10.93 -10.93 -10.85 -10.85 -10.84 -10.84 -10.83
-10.82 -10.81 -10.81 -10.80 -10.79 -10.79 -10.79 -10.79 -10.79 -10.79
-10.77 -10.77 -10.76 -10.76 -10.76 -10.69 -10.69 -10.67 -10.51 -10.50
-10.50 -10.50 -10.50 -10.48 -10.48 -10.47 -10.46 -10.46 -10.45 -10.44
-10.42 -10.41 -10.41 -10.41 -10.41 -10.41 -10.40 -10.37 -10.37 -10.37
-10.35 -10.34 -10.34 -10.34 -10.34 -10.32 -10.32 -10.32 -10.32 -10.31
-10.31 -10.30 -10.29 -10.29 -10.29 -10.29 -10.29 -10.28 -10.27 -10.27
-10.27 -10.25 -10.25 -10.25 -10.25 -10.24 -10.24 -10.23 -10.23 -10.22
-10.21 -10.21 -10.21 -10.19 -10.19 -10.19 -10.19 -9.90 -9.68 -9.66
-9.66 -9.58 -9.57 -9.57 -9.44 -9.41 -9.38 -9.37 -9.37 -9.37
-9.37 -9.36 -9.35 -9.35 -9.34 -9.34 -9.33 -9.32 -9.31 -9.31
-9.30 -8.48 -8.48 -8.47 -8.11 -8.11 -8.10 -8.09 -8.08 -8.06
-8.00 -7.86 -7.84 -7.84 -7.71 -7.65 -7.65 -7.61 -7.59 -7.59
-7.55 -7.54 -7.54 -7.54 -7.52 -7.49 -7.49 -7.49 -7.48 -7.47
-7.47 -7.44 -7.44 -7.30 -7.30 -7.27 -7.22 -7.16 -7.16 -7.11
-7.07 -7.06 -7.04 -7.04 -7.04 -7.03 -7.03 -7.01 -7.00 -7.00
-7.00 -6.97 -6.96 -6.94 -6.94 -6.94 -6.90 -6.35 -6.30 -6.30
-6.08 -6.04 -6.04 -6.01 -6.00 -6.00 -6.00 -6.00 -6.00 -5.94
-5.94 -5.93 -5.92 -2.32 -2.29 -2.29 -2.27 -2.26 -2.24 -2.24
-2.23 0.45 0.48 0.48 0.52 0.57 0.58 0.58 0.62 0.76
0.78 0.79 0.79 0.79 0.79 0.82 0.82 0.83 0.84 0.84
0.88 0.90 0.92 0.92 1.10 2.83 2.83 2.85 2.91 2.94
2.94 3.11 3.15 3.15 3.15 3.23 3.25 3.30 3.30 3.30
3.30 3.33 3.34 3.34 3.35 3.37 3.37 3.37 3.85 4.97
4.98 4.98 5.04 5.22 5.22 5.24 5.35 5.84 5.86 5.88
6.03 6.03 6.24 6.30 6.30 6.33 6.40 6.42 6.42 6.49
6.52 6.62 6.64 6.64 6.66 6.66 6.70 6.71 6.75 6.75
6.90 7.86 7.98 7.98 8.17 8.30 8.32 8.35 8.35 8.39
8.48 8.48 8.53 8.55 8.56 8.56 8.63 8.65 8.66 8.67
8.67 8.67 8.68 8.68 8.69 8.73 8.73 8.74 8.77 8.77
8.79 8.80 8.86 8.86 8.89 8.89 8.94 8.95 8.97 8.97
9.03 10.38 10.50 14.73 14.73 14.78 15.45 15.45 15.56 18.14
18.14 18.17 18.22 18.22 18.27 18.30 18.30 18.31 18.33 18.42
18.50 18.59 18.59 18.59 20.41 20.41 20.44 22.58 23.49 24.01
24.01 24.67 24.74 24.79 24.94 25.21 25.21 25.24 25.95 25.95
27.82 29.04 29.04 29.10 29.11 29.19 29.19 29.51 29.78 29.78
29.79 29.80 30.03 30.06 30.06 30.41 30.59 30.91 30.91 30.97
31.18 31.22 31.22 31.27 31.29 31.29 31.33 31.34 31.37 31.37
31.40 31.43 31.43 31.43 31.58 31.58 31.61 31.62 31.66 31.67
31.67 31.72 31.72 31.72 31.73 31.76 31.76 31.79 31.79 31.82
31.82 31.84 31.89 31.89 31.89 31.91 32.08 32.15 32.15 32.31
32.35 32.35 32.48 32.52 32.56 32.72 32.79 32.81 32.81 32.83
32.84 32.89 32.89 32.96 32.98 32.98 33.71 33.76 33.81 33.81
33.87 33.94 34.12 34.12 34.14 34.16 34.16 34.17 34.25 34.26
34.29 34.31 34.33 34.33 34.37 34.37 34.61 34.80 34.80 34.92
35.00 35.00 35.02 35.04 35.07 35.08 35.08 35.08 35.14 35.16
35.18 35.18 35.23 35.29 35.29 35.31 35.36 35.36 35.43 35.45
35.51 35.51 35.52 35.67 35.67 35.69 35.74 35.74 36.47 38.44
38.44 38.67 41.40 41.41 41.41 41.44 41.58 41.85 42.10 42.10
42.17 42.17 42.19 42.34 42.35 42.36 42.36 42.40 42.40 42.45
42.56 42.80 44.07 44.07 44.10 45.85 45.99 46.83 47.09 47.09
47.10 47.83 47.98 48.02 48.07 48.07 48.16 48.26 48.26 48.29
48.43 48.43 48.49 48.60 48.73 48.75 48.75 48.76 48.79 48.92
48.96 48.96 49.03 49.03 49.07 49.13 49.21 49.21 49.21 49.22
49.37 49.37 49.42 49.57 49.57 49.59 49.63 49.66 49.70 49.72
49.72 49.74 49.78 49.78 49.90 49.90 49.94 50.16 50.16 50.37
50.37 50.41 51.23 51.40 51.63 51.66 51.67 51.75 51.75 51.75
51.76 51.86 52.13 52.23 52.23 52.34 52.36 52.36 52.47 52.51
52.51 52.57 52.58 52.67 52.80 52.80 52.87 52.97 52.99 53.03
53.03 53.04 53.21 53.21 53.24 53.31 53.31 53.40 54.50 54.50
54.88 56.07 56.10 56.13 56.13 56.57 57.79 58.17 58.49 58.49
61.12 61.68 62.66 62.66 62.78 63.03 63.03 63.30 63.32 63.49
63.49 63.49 63.55 63.66 63.66 63.67 63.83 63.83 63.91 64.07
64.19 64.39 65.17 65.17 65.35 67.58 67.58 68.66 68.76 101.16
101.17 101.17 101.39 101.39 101.40 101.43 101.44 101.44 101.52 101.59
101.63 101.63 101.66 101.66 101.72 101.73 101.73 101.86 102.68 102.68
102.71 104.48 104.61 108.36 108.37 108.42 108.42 108.47 108.62 108.62
108.80 108.81 108.87 108.90 109.11 109.11 109.14 109.16 109.16 109.20
109.33 109.37 109.37 109.38 109.46 109.52 109.52 109.53 109.56 109.57
109.60 109.63 109.63 109.72 109.72 109.73 109.81 109.87 110.46 110.52
110.52 115.10 116.60 116.60 116.66 116.99 117.03 117.12 117.12 117.17
117.32 117.32 117.39 117.41 117.46 117.53 117.54 117.54 117.59 117.61
117.61 117.75 119.37 119.50 119.50 121.75 121.91 121.91 122.63 122.66
122.69 122.69 122.94 123.13 123.70 124.22 124.22 124.37 124.37 124.59
124.59 124.63 124.65 124.69 124.74 124.74 124.84 124.86 124.92 124.95
124.95 125.20 125.20 125.30 125.34 125.46 125.46 125.47 125.52 125.52
125.59 125.71 125.71 125.73 125.74 125.76 125.78 125.80 125.80 125.82
125.88 125.89 126.09 126.09 126.09 126.31 126.36 126.36 127.62 127.62
127.86 128.62 128.86 128.86 129.00 129.29 129.29 129.31 129.41 129.62
129.68 129.91 129.92 129.92
siesta: Fermi energy = -3.466015 eV
siesta: PDOS info:
siesta: e1, e2, sigma, nhist: -15.00 eV 10.00 eV 0.10 eV 500
siesta: Program's energy decomposition (eV):
siesta: Ebs = -6295.389990
siesta: Eions = 70769.615775
siesta: Ena = 5953.604152
siesta: Ekin = 58098.575274
siesta: Enl = -43183.895508
siesta: DEna = -112.626853
siesta: DUscf = 24.689926
siesta: DUext = 0.000000
siesta: Exc = -10063.938538
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -60053.207749
siesta: Etot = -60053.207322
siesta: FreeEng = -60053.228609
siesta: Final energy (eV):
siesta: Band Struct. = -6295.389990
siesta: Kinetic = 58098.575274
siesta: Hartree = 18733.938151
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -10063.938538
siesta: Ion-electron = -88859.731589
siesta: Ion-ion = -37962.050620
siesta: Ekinion = 0.000000
siesta: Total = -60053.207322
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.021805 0.000002 0.000003
siesta: 0.000002 -0.027789 -0.000002
siesta: 0.000003 -0.000002 -0.027788
siesta: Cell volume = 800.059463 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00028093 0.00028624 Ry/Bohr**3
siesta: 0.02579408 0.02628161 eV/Ang**3
siesta: 41.32712294 42.10824068 kBar
(Free)E+ p_basis*V_orbitals = -60026.202793
(Free)Eharris+ p_basis*V_orbitals = -60026.203173
Hirshfeld Net Atomic Populations:
Atom # Qatom Species
1 0.330 Zn
2 0.335 Zn
3 0.335 Zn
4 0.335 Zn
5 -0.343 O
6 -0.344 O
7 -0.344 O
8 -0.344 O
9 0.345 Zn
10 0.348 Zn
11 0.335 Zn
12 0.335 Zn
13 -0.344 O
14 -0.315 O
15 -0.344 O
16 -0.344 O
17 0.347 Zn
18 0.335 Zn
19 0.346 Zn
20 0.335 Zn
21 -0.344 O
22 -0.344 O
23 -0.344 O
24 -0.315 O
25 0.332 Zn
26 0.348 Zn
27 0.346 Zn
28 0.335 Zn
29 -0.344 O
30 -0.344 O
31 -0.343 O
32 -0.344 O
33 0.345 Zn
34 0.335 Zn
35 0.335 Zn
36 0.348 Zn
37 -0.344 O
38 -0.344 O
39 -0.315 O
40 -0.344 O
41 0.336 Zn
42 0.348 Zn
43 0.335 Zn
44 0.348 Zn
45 -0.344 O
46 -0.344 O
47 -0.344 O
48 -0.343 O
49 0.332 Zn
50 0.335 Zn
51 0.346 Zn
52 0.348 Zn
53 -0.344 O
54 -0.343 O
55 -0.344 O
56 -0.344 O
57 0.348 Zn
58 0.346 Zn
59 0.348 Zn
60 -0.315 O
61 -0.344 O
62 -0.344 O
63 -0.344 O
64 0.345 Al
Voronoi Net Atomic Populations:
Atom # Qatom Species
1 0.407 Zn
2 0.410 Zn
3 0.410 Zn
4 0.410 Zn
5 -0.419 O
6 -0.422 O
7 -0.422 O
8 -0.423 O
9 0.421 Zn
10 0.422 Zn
11 0.410 Zn
12 0.410 Zn
13 -0.420 O
14 -0.389 O
15 -0.421 O
16 -0.420 O
17 0.425 Zn
18 0.410 Zn
19 0.419 Zn
20 0.410 Zn
21 -0.422 O
22 -0.420 O
23 -0.420 O
24 -0.389 O
25 0.411 Zn
26 0.422 Zn
27 0.419 Zn
28 0.410 Zn
29 -0.422 O
30 -0.423 O
31 -0.419 O
32 -0.422 O
33 0.421 Zn
34 0.410 Zn
35 0.410 Zn
36 0.422 Zn
37 -0.420 O
38 -0.421 O
39 -0.389 O
40 -0.420 O
41 0.415 Zn
42 0.422 Zn
43 0.410 Zn
44 0.422 Zn
45 -0.423 O
46 -0.422 O
47 -0.422 O
48 -0.420 O
49 0.411 Zn
50 0.410 Zn
51 0.419 Zn
52 0.422 Zn
53 -0.422 O
54 -0.419 O
55 -0.423 O
56 -0.422 O
57 0.422 Zn
58 0.419 Zn
59 0.422 Zn
60 -0.389 O
61 -0.420 O
62 -0.420 O
63 -0.421 O
64 0.468 Al
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 : Node 0 = 105 MB
* Maximum dynamic memory allocated : Node 1 = 100 MB
* Maximum dynamic memory allocated : Node 2 = 97 MB
* Maximum dynamic memory allocated : Node 3 = 98 MB
* Maximum dynamic memory allocated : Node 4 = 99 MB
* Maximum dynamic memory allocated : Node 5 = 99 MB
* Maximum dynamic memory allocated : Node 6 = 97 MB
* Maximum dynamic memory allocated : Node 7 = 96 MB
* Maximum dynamic memory allocated : Node 8 = 99 MB
* Maximum dynamic memory allocated : Node 9 = 98 MB
* Maximum dynamic memory allocated : Node 10 = 96 MB
* Maximum dynamic memory allocated : Node 11 = 96 MB
* Maximum memory occured during cdiag
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 22913.953 22913.953 100.00
timer: Setup 1 27.768 27.768 0.12
timer: bands 1 0.015 0.015 0.00
timer: writewave 2 40.632 81.263 0.35
timer: KSV_init 1 0.004 0.004 0.00
timer: IterMD 18 1225.670 22062.053 96.28
timer: hsparse 18 1.556 28.013 0.12
timer: overlap 18 1.426 25.676 0.11
timer: IterSCF 112 180.236 20186.407 88.10
timer: kinefsm 36 0.925 33.294 0.15
timer: nlefsm 36 16.838 606.168 2.65
timer: DHSCF 131 49.470 6480.608 28.28
timer: DHSCF1 1 2.193 2.193 0.01
timer: DHSCF2 18 89.709 1614.765 7.05
timer: REORD 1097 0.002 2.035 0.01
timer: POISON 149 0.315 46.908 0.20
timer: DHSCF3 131 32.563 4265.707 18.62
timer: rhoofd 131 14.180 1857.604 8.11
timer: cellXC 131 2.302 301.567 1.32
timer: vmat 130 14.430 1875.876 8.19
timer: MolMec 36 0.000 0.006 0.00
timer: diagon 112 122.443 13713.658 59.85
timer: c-eigval 896 5.614 5030.260 21.95
timer: c-buildHS 896 0.044 39.042 0.17
timer: cdiag 1809 6.227 11264.171 49.16
timer: cdiag1 1809 0.741 1339.715 5.85
timer: cdiag2 1809 2.332 4218.631 18.41
timer: cdiag3 1809 2.799 5063.983 22.10
timer: cdiag4 1808 0.147 266.026 1.16
timer: c-eigvec 904 6.886 6225.156 27.17
timer: c-buildD 896 2.804 2512.450 10.96
timer: DHSCF4 18 33.139 596.501 2.60
timer: dfscf 18 28.205 507.681 2.22
timer: overfsm 18 0.428 7.700 0.03
timer: pdos 1 554.785 554.785 2.42
timer: optical 1 127.548 127.548 0.56
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 1914.535 1914.535 100.00
elaps: Setup 1 2.450 2.450 0.13
elaps: bands 1 0.005 0.005 0.00
elaps: writewave 2 3.407 6.814 0.36
elaps: KSV_init 1 0.005 0.005 0.00
elaps: IterMD 18 102.401 1843.212 96.27
elaps: hsparse 18 0.160 2.874 0.15
elaps: overlap 18 0.141 2.531 0.13
elaps: IterSCF 112 15.059 1686.560 88.09
elaps: kinefsm 36 0.093 3.344 0.17
elaps: nlefsm 36 1.608 57.902 3.02
elaps: DHSCF 131 4.146 543.191 28.37
elaps: DHSCF1 1 0.189 0.189 0.01
elaps: DHSCF2 18 7.486 134.753 7.04
elaps: REORD 1097 0.000 0.203 0.01
elaps: POISON 149 0.027 3.996 0.21
elaps: DHSCF3 131 2.717 355.886 18.59
elaps: rhoofd 131 1.239 162.282 8.48
elaps: cellXC 131 0.192 25.108 1.31
elaps: vmat 130 1.204 156.475 8.17
elaps: MolMec 36 0.000 0.000 0.00
elaps: diagon 112 10.226 1145.281 59.82
elaps: c-eigval 896 0.469 419.885 21.93
elaps: c-buildHS 896 0.004 3.938 0.21
elaps: cdiag 1809 0.512 927.015 48.42
elaps: cdiag1 1809 0.062 112.020 5.85
elaps: cdiag2 1809 0.195 351.867 18.38
elaps: cdiag3 1809 0.234 422.702 22.08
elaps: cdiag4 1808 0.010 18.453 0.96
elaps: c-eigvec 904 0.562 507.635 26.51
elaps: c-buildD 896 0.248 221.878 11.59
elaps: DHSCF4 18 2.901 52.225 2.73
elaps: dfscf 18 2.473 44.506 2.32
elaps: overfsm 18 0.046 0.826 0.04
elaps: pdos 1 56.848 56.848 2.97
elaps: optical 1 0.001 0.001 0.00
>> End of run: 25-MAY-2017 3:45:17