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: 31-MAY-2017 17:15:24
***********************
* 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
10.01970292 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: 4.73253 4.34177 0.00703 2 2
siesta: 0.00767 4.34177 4.34177 2 3
siesta: 4.73253 0.00704 4.34177 2 4
siesta: 2.37128 2.17548 2.17548 1 5
siesta: 7.10620 6.51945 2.17999 1 6
siesta: 7.10620 2.17999 6.51945 1 7
siesta: 2.37619 6.51945 6.51945 1 8
siesta: -0.00000 -0.00000 8.68555 2 9
siesta: 4.74117 4.34970 8.65304 2 10
siesta: -0.00767 4.34177 13.02933 2 11
siesta: 4.73253 -0.00704 13.02933 2 12
siesta: 2.40085 2.20261 10.84698 1 13
siesta: 7.31502 6.71103 10.66007 1 14
siesta: 7.11130 2.20261 15.16849 1 15
siesta: 2.40085 6.52412 15.16849 1 16
siesta: 9.46725 -0.00000 -0.00000 2 17
siesta: 14.20197 4.34177 -0.00704 2 18
siesta: 9.43181 4.34970 4.34970 2 19
siesta: 14.20197 -0.00704 4.34177 2 20
siesta: 11.82320 2.20261 2.20261 1 21
siesta: 16.53366 6.52413 2.20261 1 22
siesta: 16.53366 2.20261 6.52412 1 23
siesta: 11.61948 6.71103 6.71103 1 24
siesta: 9.46725 0.00000 8.68555 2 25
siesta: 14.19333 4.34970 8.71806 2 26
siesta: 9.50269 4.34970 13.02140 2 27
siesta: 14.20197 0.00704 13.02933 2 28
siesta: 11.82830 2.17999 10.85165 1 29
siesta: 16.55832 6.51945 10.85165 1 30
siesta: 16.56323 2.17548 15.19562 1 31
siesta: 11.82830 6.51945 15.19111 1 32
siesta: -0.00000 8.68555 -0.00000 2 33
siesta: 4.73253 13.02933 -0.00704 2 34
siesta: -0.00767 13.02933 4.34177 2 35
siesta: 4.74117 8.65304 4.34970 2 36
siesta: 2.40085 10.84697 2.20261 1 37
siesta: 7.11130 15.16849 2.20261 1 38
siesta: 7.31502 10.66007 6.71103 1 39
siesta: 2.40085 15.16849 6.52412 1 40
siesta: 0.00000 8.68555 8.68555 2 41
siesta: 4.74117 13.02141 8.71806 2 42
siesta: 0.00768 13.02933 13.02933 2 43
siesta: 4.74117 8.71806 13.02140 2 44
siesta: 2.37619 10.85165 10.85165 1 45
siesta: 7.10621 15.19112 10.85165 1 46
siesta: 7.10621 10.85165 15.19111 1 47
siesta: 2.37127 15.19562 15.19562 1 48
siesta: 9.46725 8.68555 0.00000 2 49
siesta: 14.20197 13.02933 0.00704 2 50
siesta: 9.50269 13.02141 4.34970 2 51
siesta: 14.19333 8.71806 4.34970 2 52
siesta: 11.82829 10.85165 2.17999 1 53
siesta: 16.56323 15.19562 2.17548 1 54
siesta: 16.55832 10.85165 6.51946 1 55
siesta: 11.82830 15.19111 6.51946 1 56
siesta: 14.19333 13.02140 8.65304 2 57
siesta: 9.43181 13.02140 13.02140 2 58
siesta: 14.19333 8.65304 13.02140 2 59
siesta: 11.61947 10.66007 10.66007 1 60
siesta: 16.53365 15.16849 10.84699 1 61
siesta: 16.53365 10.84698 15.16849 1 62
siesta: 11.82321 15.16849 15.16849 1 63
siesta: 9.46725 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 0.165919 0.000000 0.000000 0.125000
siesta: 3 0.000000 0.180852 0.000000 0.125000
siesta: 4 0.165919 0.180852 0.000000 0.125000
siesta: 5 0.000000 0.000000 0.180852 0.125000
siesta: 6 0.165919 0.000000 0.180852 0.125000
siesta: 7 0.000000 0.180852 0.180852 0.125000
siesta: 8 0.165919 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 96 x 90 x 90 = 777600
InitMesh: Mesh cutoff (required, used) = 250.000 253.708 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 = 72 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -6109.713402
siesta: Eions = 70769.615775
siesta: Ena = 5966.696294
siesta: Ekin = 57982.740268
siesta: Enl = -43154.950834
siesta: DEna = -0.001508
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -10031.367516
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -60096.827165
siesta: Etot = -60006.499071
siesta: FreeEng = -60006.499071
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60096.8272 -60006.4991 -60006.4991 1.8331 -4.4198
timer: Routine,Calls,Time,% = IterSCF 1 337.595 86.83
elaps: Routine,Calls,Wall,% = IterSCF 1 28.762 87.09
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 -60244.7944 -59969.5780 -59969.5943 0.9017 -0.5572
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 -60064.7777 -60020.1300 -60020.1408 0.7364 -3.0396
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 -60061.6624 -60020.7543 -60020.7674 0.8131 -3.1449
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 -60060.0347 -60032.2564 -60032.2697 0.3150 -4.1111
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 -60053.6896 -60033.5388 -60033.5537 0.1836 -3.8324
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 -60053.2941 -60034.3964 -60034.4109 0.1553 -3.7886
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 -60052.8658 -60041.8877 -60041.9022 0.0607 -3.7038
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 -60052.8336 -60042.7504 -60042.7653 0.0575 -3.6980
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 -60052.6949 -60048.0280 -60048.0429 0.0110 -3.6475
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 -60052.6947 -60048.2260 -60048.2406 0.0105 -3.6477
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 -60052.6944 -60051.0507 -60051.0653 0.0039 -3.6481
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 -60052.6935 -60052.2905 -60052.3052 0.0010 -3.6486
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 -60052.6934 -60052.4237 -60052.4383 0.0012 -3.6490
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 -60052.6933 -60052.6367 -60052.6514 0.0005 -3.6485
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 -60052.6933 -60052.6367 -60052.6514 0.0004 -3.6487
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) = -60052.6901
siesta: E_KS - E_eggbox = -60052.6901
siesta: Atomic forces (eV/Ang):
1 0.000010 0.000020 0.000028
2 -0.005410 0.006572 -0.029535
3 -0.014175 0.009650 0.009639
4 -0.005410 -0.029509 0.006572
5 -0.013285 0.031168 0.031150
6 -0.003986 0.014902 0.044663
7 -0.003980 0.044671 0.014894
8 0.037194 -0.014145 -0.014126
9 -0.000014 -0.000012 0.000005
10 0.029809 -0.060566 -0.138078
11 0.014187 0.009640 -0.009649
12 -0.005405 0.029514 -0.006566
13 -0.010910 0.007468 0.008053
14 0.237569 0.083115 -0.083115
15 0.036462 0.027686 -0.027708
16 -0.010923 -0.008048 -0.007479
17 0.000003 -0.000035 -0.000026
18 0.005411 0.006560 0.029542
19 -0.163819 -0.068883 -0.068881
20 0.005400 0.029511 0.006566
21 -0.036400 0.027669 0.027678
22 0.010914 -0.008092 0.007491
23 0.010916 0.007466 -0.008025
24 -0.237569 0.083131 0.083124
25 0.000007 0.000024 -0.000005
26 -0.029783 -0.060569 0.138066
27 0.163803 -0.068885 0.068887
28 0.005420 -0.029482 -0.006563
29 0.003917 0.044750 -0.015000
30 -0.037189 -0.014132 0.014115
31 0.013273 0.031192 -0.031142
32 0.003966 0.014912 -0.044648
33 -0.000015 0.000006 -0.000016
34 -0.005420 -0.006570 0.029539
35 0.014181 -0.009645 0.009638
36 0.029804 -0.138085 -0.060565
37 -0.010923 0.008106 0.007476
38 0.036479 -0.027714 0.027687
39 0.237571 -0.083132 0.083123
40 -0.010935 -0.007477 -0.008010
41 0.000027 0.000001 -0.000002
42 0.029819 0.060564 0.138060
43 -0.014135 -0.009643 -0.009642
44 0.029812 0.138061 0.060570
45 0.037147 0.014106 0.014109
46 -0.003894 -0.044767 -0.014986
47 -0.003890 -0.014988 -0.044751
48 -0.013266 -0.031205 -0.031155
49 0.000003 -0.000004 0.000024
50 0.005415 -0.006567 -0.029500
51 0.164986 0.069716 -0.069725
52 -0.029797 0.138073 -0.060581
53 0.003932 -0.014995 0.044747
54 0.013272 -0.031164 0.031174
55 -0.037187 0.014113 -0.014132
56 0.003915 -0.044759 0.015002
57 -0.029811 0.060570 -0.138055
58 -0.164981 0.069718 0.069729
59 -0.029806 -0.138065 0.060580
60 -0.237564 -0.083107 -0.083111
61 0.010930 -0.007491 0.008017
62 0.010938 0.008039 -0.007476
63 -0.036478 -0.027691 -0.027703
64 -0.000011 -0.000012 -0.000016
----------------------------------------
Tot 0.000119 0.001255 -0.000024
----------------------------------------
Max 0.237571
Res 0.059183 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.237571 constrained
Stress-tensor-Voigt (kbar): 66.20 22.18 22.18 0.00 0.00 0.00
(Free)E + p*V (eV/cell) -60072.1791
Target enthalpy (eV/cell) -60052.7047
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 6.777 1.863 -0.040 1.747 1.747 1.719 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
6 6.779 1.860 -0.039 1.748 1.746 1.722 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
7 6.779 1.860 -0.039 1.746 1.748 1.722 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
8 6.779 1.861 -0.039 1.749 1.749 1.717 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
13 6.771 1.862 -0.039 1.743 1.748 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
14 6.752 1.822 -0.022 1.735 1.735 1.715 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.772 1.862 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
16 6.771 1.862 -0.039 1.748 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
21 6.772 1.862 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
22 6.771 1.862 -0.039 1.748 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
23 6.771 1.862 -0.039 1.743 1.748 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
24 6.752 1.822 -0.022 1.735 1.735 1.715 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.779 1.860 -0.039 1.746 1.748 1.722 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
30 6.779 1.861 -0.039 1.749 1.749 1.717 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
31 6.777 1.863 -0.040 1.747 1.747 1.719 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
32 6.779 1.860 -0.039 1.748 1.746 1.722 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
37 6.771 1.862 -0.039 1.748 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
38 6.772 1.862 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
39 6.752 1.822 -0.022 1.735 1.735 1.715 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.771 1.862 -0.039 1.743 1.748 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
45 6.779 1.861 -0.039 1.749 1.749 1.717 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
46 6.779 1.860 -0.039 1.746 1.748 1.722 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
47 6.779 1.860 -0.039 1.748 1.746 1.722 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
48 6.777 1.863 -0.040 1.747 1.747 1.719 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
53 6.779 1.860 -0.039 1.748 1.746 1.722 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
54 6.777 1.863 -0.040 1.747 1.747 1.719 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
55 6.779 1.861 -0.039 1.749 1.749 1.717 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
56 6.779 1.860 -0.039 1.746 1.748 1.722 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
60 6.752 1.822 -0.022 1.735 1.735 1.715 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.771 1.862 -0.039 1.743 1.748 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
62 6.771 1.862 -0.039 1.748 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
63 6.772 1.862 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.235
2 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
3 11.235 0.471 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
9 11.243 0.486 0.159 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.218 0.236
10 11.224 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.217 0.233
11 11.235 0.471 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
17 11.242 0.483 0.160 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.232
18 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
19 11.221 0.455 0.178 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
20 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
25 11.229 0.462 0.169 1.975 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.221 0.234
26 11.224 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.217 0.233
27 11.221 0.455 0.178 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
28 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
33 11.243 0.486 0.159 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.218 0.223 0.236
34 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
35 11.235 0.471 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.224 0.460 0.175 1.974 1.975 1.983 1.973 1.981 0.007
0.006 0.005 0.008 0.006 0.217 0.221 0.233
41 11.227 0.462 0.168 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
42 11.224 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.217 0.233
43 11.235 0.471 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.224 0.460 0.175 1.974 1.975 1.983 1.973 1.981 0.007
0.006 0.005 0.008 0.006 0.217 0.221 0.233
49 11.229 0.462 0.169 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.224 0.234
50 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
51 11.221 0.455 0.178 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
52 11.224 0.460 0.175 1.974 1.975 1.983 1.973 1.981 0.007
0.006 0.005 0.008 0.006 0.217 0.221 0.233
57 11.224 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.217 0.233
58 11.221 0.455 0.178 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
59 11.224 0.460 0.175 1.974 1.975 1.983 1.973 1.981 0.007
0.006 0.005 0.008 0.006 0.217 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.138 0.564 0.027 0.211 0.211 0.228 0.094 0.094 0.095
0.129 0.118 0.118 0.129 0.122
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 83 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.00000025 0.00000043 0.00000066 2 1 Zn
0.24987652 0.25002952 0.00001314 2 2 Zn
0.00023267 0.25007034 0.25007017 2 3 Zn
0.24987651 0.00001362 0.25002954 2 4 Zn
0.12507409 0.12564912 0.12564897 1 5 O
0.37525605 0.37550217 0.12608758 1 6 O
0.37525611 0.12608767 0.37550210 1 7 O
0.12594770 0.37511693 0.37511718 1 8 O
-0.00000028 -0.00000033 0.50000015 2 9 Zn
0.25076132 0.24959507 0.49629688 2 10 Zn
-0.00023249 0.25007022 0.74992966 2 11 Zn
0.24987656 -0.00001370 0.74997057 2 12 Zn
0.12666480 0.12689661 0.62453341 1 13 O
0.38922423 0.38743541 0.61256441 1 14 O
0.37601739 0.12716474 0.87283500 1 15 O
0.12666455 0.37546665 0.87310317 1 16 O
0.50000005 -0.00000063 -0.00000047 2 17 Zn
0.75012352 0.25002940 -0.00001309 2 18 Zn
0.49613467 0.24948476 0.24948477 2 19 Zn
0.75012334 -0.00001376 0.25002943 2 20 Zn
0.62398305 0.12716449 0.12716467 1 21 O
0.87333539 0.37546629 0.12689685 1 22 O
0.87333539 0.12689656 0.37546662 1 23 O
0.61077571 0.38743564 0.38743553 1 24 O
0.50000016 0.00000053 0.49999987 2 25 Zn
0.74923911 0.24959509 0.50370295 2 26 Zn
0.50386519 0.24948478 0.75051530 2 27 Zn
0.75012365 0.00001443 0.74997064 2 28 Zn
0.62474310 0.12608893 0.62449637 1 29 O
0.87405235 0.37511713 0.62488270 1 30 O
0.87492607 0.12564944 0.87435130 1 31 O
0.62474373 0.37550236 0.87391257 1 32 O
-0.00000027 0.50000016 -0.00000033 2 33 Zn
0.24987640 0.74997049 -0.00001318 2 34 Zn
-0.00023264 0.74992969 0.25007019 2 35 Zn
0.25076123 0.49629662 0.24959508 2 36 Zn
0.12666455 0.62453371 0.12689675 1 37 O
0.37601740 0.87283498 0.12716486 1 38 O
0.38922425 0.61256421 0.38743555 1 39 O
0.12666450 0.87310331 0.37546684 1 40 O
0.00000050 0.50000011 0.49999995 2 41 Zn
0.25076150 0.75040502 0.50370285 2 42 Zn
0.00023352 0.74992977 0.74992979 2 43 Zn
0.25076142 0.50370312 0.75040495 2 44 Zn
0.12594741 0.62488253 0.62488248 1 45 O
0.37525726 0.87391109 0.62449660 1 46 O
0.37525727 0.62449663 0.87391120 1 47 O
0.12507416 0.87435054 0.87435116 1 48 O
0.50000006 0.50000001 0.00000054 2 49 Zn
0.75012356 0.74997057 0.00001398 2 50 Zn
0.50387950 0.75052635 0.24947370 2 51 Zn
0.74923889 0.50370325 0.24959501 2 52 Zn
0.62474315 0.62449644 0.12608896 1 53 O
0.87492601 0.87435107 0.12564923 1 54 O
0.87405235 0.62488270 0.37511715 1 55 O
0.62474306 0.87391112 0.37550366 1 56 O
0.74923865 0.75040496 0.49629733 2 57 Zn
0.49612058 0.75052629 0.75052634 2 58 Zn
0.74923871 0.49629694 0.75040503 2 59 Zn
0.61077553 0.61256430 0.61256425 1 60 O
0.87333550 0.87310306 0.62453342 1 61 O
0.87333553 0.62453359 0.87310320 1 62 O
0.62398290 0.87283503 0.87283486 1 63 O
0.49999978 0.49999972 0.49999969 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7263 -60052.8442 -60052.8588 0.0467 -3.6644
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 -60052.7663 -60052.6676 -60052.6800 0.0283 -3.6457
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 -60052.7051 -60052.7725 -60052.7873 0.0110 -3.6528
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 -60052.7056 -60052.7609 -60052.7747 0.0070 -3.6523
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 -60052.7038 -60052.7143 -60052.7281 0.0027 -3.6548
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 -60052.7020 -60052.7026 -60052.7162 0.0020 -3.6554
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 -60052.7020 -60052.6979 -60052.7114 0.0013 -3.6560
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 -60052.7017 -60052.6995 -60052.7128 0.0004 -3.6556
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) = -60052.6995
siesta: Atomic forces (eV/Ang):
1 0.000026 0.000051 0.000039
2 -0.004598 -0.009957 -0.048568
3 -0.050589 0.007103 0.007141
4 -0.004644 -0.048592 -0.009938
5 0.028058 -0.014402 -0.014371
6 -0.011643 -0.012190 -0.159987
7 -0.011641 -0.159972 -0.012141
8 -0.034571 0.013555 0.013592
9 -0.000023 -0.000037 0.000019
10 0.098308 0.154090 0.089255
11 0.050594 0.007132 -0.007129
12 -0.004677 0.048638 0.009918
13 0.032326 0.017325 -0.043694
14 -0.176837 -0.193251 0.193225
15 0.016114 -0.011854 0.011768
16 0.032323 0.043719 -0.017343
17 0.000013 0.000149 -0.000035
18 0.004594 -0.009928 0.048566
19 0.073423 0.137504 0.137457
20 0.004669 0.048646 -0.009900
21 -0.016207 -0.011825 -0.011717
22 -0.032306 0.043731 0.017343
23 -0.032314 0.017324 0.043657
24 0.176802 -0.193274 -0.193245
25 -0.000002 0.000078 -0.000026
26 -0.098245 0.154131 -0.089270
27 -0.073383 0.137547 -0.137473
28 0.004636 -0.048490 0.009880
29 0.011719 -0.160077 0.012244
30 0.034571 0.013561 -0.013580
31 -0.028031 -0.014461 0.014370
32 0.011649 -0.012176 0.159995
33 -0.000030 0.000030 -0.000019
34 -0.004686 0.009880 0.048684
35 0.050622 -0.007125 0.007151
36 0.098473 0.089419 0.154179
37 0.032308 -0.043755 0.017293
38 0.016157 0.011897 -0.011934
39 -0.176585 0.193381 -0.193454
40 0.032327 -0.017309 0.043666
41 0.000015 -0.000017 -0.000013
42 0.098446 -0.154263 -0.089481
43 -0.050563 -0.007138 -0.007141
44 0.098267 -0.089327 -0.154176
45 -0.034455 -0.013546 -0.013514
46 -0.012046 0.160408 0.012061
47 -0.012056 0.012044 0.160370
48 0.028106 0.014456 0.014414
49 0.000005 -0.000159 0.000036
50 0.004730 0.009903 -0.048670
51 -0.075095 -0.138704 0.138764
52 -0.098214 -0.089357 0.154196
53 0.012043 0.012068 -0.160378
54 -0.028105 0.014389 -0.014419
55 0.034532 -0.013574 0.013542
56 0.012012 0.160400 -0.012097
57 -0.098426 -0.154283 0.089487
58 0.075116 -0.138715 -0.138759
59 -0.098498 0.089391 -0.154201
60 0.176562 0.193359 0.193421
61 -0.032314 -0.017279 -0.043646
62 -0.032293 -0.043650 -0.017292
63 -0.016122 0.011875 0.011960
64 0.000033 0.000462 0.000031
----------------------------------------
Tot 0.000383 -0.001041 0.000114
----------------------------------------
Max 0.193454
Res 0.079301 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.193454 constrained
Stress-tensor-Voigt (kbar): 64.14 20.84 20.84 -0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60071.3548
Target enthalpy (eV/cell) -60052.7129
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 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.783 1.861 -0.040 1.749 1.749 1.725 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.783 1.861 -0.040 1.749 1.749 1.725 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.780 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
13 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
14 6.754 1.820 -0.021 1.737 1.737 1.718 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
15 6.771 1.863 -0.039 1.743 1.743 1.719 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
16 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
21 6.771 1.863 -0.039 1.743 1.743 1.719 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
22 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
23 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
24 6.754 1.820 -0.021 1.737 1.737 1.718 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
29 6.783 1.861 -0.040 1.749 1.749 1.725 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.780 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
31 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.783 1.861 -0.040 1.749 1.749 1.725 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
38 6.771 1.863 -0.039 1.743 1.743 1.719 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
39 6.754 1.820 -0.021 1.737 1.737 1.718 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
40 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
45 6.780 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
46 6.783 1.861 -0.040 1.749 1.749 1.725 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.783 1.861 -0.040 1.749 1.749 1.725 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.783 1.861 -0.040 1.749 1.749 1.725 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.780 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
56 6.783 1.861 -0.040 1.749 1.749 1.725 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.754 1.820 -0.021 1.737 1.737 1.718 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
61 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
62 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
63 6.771 1.863 -0.039 1.743 1.743 1.719 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.235
2 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
3 11.233 0.468 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
9 11.245 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.219 0.236
10 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.233 0.468 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
17 11.247 0.487 0.160 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.233
18 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
19 11.216 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.230
20 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
25 11.225 0.462 0.169 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.220 0.233
26 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.216 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.230
28 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
33 11.245 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.219 0.223 0.236
34 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
35 11.233 0.468 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.225 0.464 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.235
42 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.233 0.468 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.225 0.462 0.169 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.222 0.233
50 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
51 11.216 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.230
52 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.216 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.230
59 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.110 0.526 0.030 0.210 0.210 0.229 0.092 0.092 0.091
0.130 0.120 0.123 0.130 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 85 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.00000019 0.00000030 0.00000048 2 1 Zn
0.24990843 0.24998727 0.00020300 2 2 Zn
0.00031626 0.25000831 0.25000821 2 3 Zn
0.24990842 0.00020331 0.24998729 2 4 Zn
0.12515245 0.12544876 0.12544873 1 5 O
0.37527956 0.37540638 0.12580046 1 6 O
0.37527958 0.12580050 0.37540636 1 7 O
0.12572834 0.37520786 0.37520799 1 8 O
-0.00000020 -0.00000025 0.50000012 2 9 Zn
0.25058551 0.24998442 0.49718450 2 10 Zn
-0.00031616 0.25000825 0.74999168 2 11 Zn
0.24990843 -0.00020343 0.75001278 2 12 Zn
0.12672914 0.12684860 0.62448164 1 13 O
0.38782315 0.38690111 0.61309870 1 14 O
0.37580235 0.12698676 0.87301311 1 15 O
0.12672897 0.37551839 0.87315125 1 16 O
0.50000003 -0.00000040 -0.00000031 2 17 Zn
0.75009161 0.24998723 -0.00020300 2 18 Zn
0.49710081 0.24992757 0.24992757 2 19 Zn
0.75009149 -0.00020347 0.24998722 2 20 Zn
0.62419772 0.12698662 0.12698675 1 21 O
0.87327102 0.37551831 0.12684870 1 22 O
0.87327101 0.12684856 0.37551821 1 23 O
0.61217680 0.38690124 0.38690118 1 24 O
0.50000012 0.00000038 0.49999990 2 25 Zn
0.74941476 0.24998445 0.50281541 2 26 Zn
0.50289914 0.24992760 0.75007247 2 27 Zn
0.75009169 0.00020395 0.75001284 2 28 Zn
0.62471999 0.12580126 0.62459280 1 29 O
0.87427168 0.37520797 0.62479196 1 30 O
0.87484779 0.12544893 0.87455149 1 31 O
0.62472034 0.37540650 0.87419959 1 32 O
-0.00000018 0.50000012 -0.00000022 2 33 Zn
0.24990837 0.75001273 -0.00020307 2 34 Zn
-0.00031628 0.74999169 0.25000823 2 35 Zn
0.25058546 0.49718429 0.24998442 2 36 Zn
0.12672897 0.62448161 0.12684869 1 37 O
0.37580226 0.87301313 0.12698688 1 38 O
0.38782315 0.61309861 0.38690121 1 39 O
0.12672899 0.87315137 0.37551833 1 40 O
0.00000034 0.50000010 0.49999997 2 41 Zn
0.25058564 0.75001569 0.50281535 2 42 Zn
0.00031688 0.74999175 0.74999178 2 43 Zn
0.25058560 0.50281561 0.75001559 2 44 Zn
0.12572833 0.62479185 0.62479178 1 45 O
0.37528022 0.87419887 0.62459293 1 46 O
0.37528021 0.62459297 0.87419887 1 47 O
0.12515240 0.87455114 0.87455143 1 48 O
0.50000004 0.50000003 0.00000038 2 49 Zn
0.75009163 0.75001278 0.00020361 2 50 Zn
0.50290648 0.75007819 0.24992192 2 51 Zn
0.74941462 0.50281566 0.24998445 2 52 Zn
0.62471996 0.62459283 0.12580131 1 53 O
0.87484774 0.87455140 0.12544883 1 54 O
0.87427167 0.62479198 0.37520800 1 55 O
0.62471997 0.87419885 0.37540722 1 56 O
0.74941447 0.75001560 0.49718480 2 57 Zn
0.49709357 0.75007812 0.75007810 2 58 Zn
0.74941450 0.49718448 0.75001560 2 59 Zn
0.61217658 0.61309854 0.61309852 1 60 O
0.87327104 0.87315121 0.62448188 1 61 O
0.87327103 0.62448191 0.87315126 1 62 O
0.62419803 0.87301304 0.87301295 1 63 O
0.49999985 0.49999980 0.49999979 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7226 -60052.6340 -60052.6474 0.0233 -3.6487
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 -60052.7347 -60052.7085 -60052.7230 0.0151 -3.6592
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 -60052.7183 -60052.6730 -60052.6861 0.0050 -3.6529
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 -60052.7176 -60052.6749 -60052.6888 0.0057 -3.6522
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 -60052.7179 -60052.7047 -60052.7187 0.0014 -3.6518
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 -60052.7174 -60052.7159 -60052.7299 0.0006 -3.6514
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 -60052.7173 -60052.7160 -60052.7301 0.0006 -3.6514
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 -60052.7175 -60052.7170 -60052.7311 0.0002 -3.6516
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) = -60052.7169
siesta: Atomic forces (eV/Ang):
1 0.000016 0.000029 0.000030
2 -0.011669 0.000572 -0.047246
3 -0.033148 0.008615 0.008632
4 -0.011682 -0.047223 0.000596
5 0.007088 0.007457 0.007457
6 -0.009014 -0.000333 -0.059643
7 -0.009018 -0.059623 -0.000310
8 -0.000036 -0.001032 -0.001003
9 -0.000020 -0.000023 0.000010
10 0.067339 0.052843 -0.032463
11 0.033168 0.008625 -0.008627
12 -0.011702 0.047260 -0.000596
13 0.010880 0.011994 -0.018813
14 0.046568 -0.056904 0.056878
15 0.026630 0.006516 -0.006526
16 0.010882 0.018836 -0.012013
17 0.000013 0.000065 -0.000030
18 0.011665 0.000581 0.047251
19 -0.073759 0.034590 0.034572
20 0.011693 0.047261 0.000606
21 -0.026655 0.006493 0.006545
22 -0.010900 0.018844 0.012004
23 -0.010886 0.011990 0.018821
24 -0.046574 -0.056925 -0.056902
25 -0.000001 0.000048 -0.000013
26 -0.067298 0.052866 0.032443
27 0.073765 0.034615 -0.034581
28 0.011688 -0.047165 -0.000628
29 0.009049 -0.059686 0.000373
30 0.000065 -0.001032 0.000992
31 -0.007075 0.007441 -0.007467
32 0.009009 -0.000328 0.059649
33 -0.000018 0.000022 -0.000022
34 -0.011718 -0.000615 0.047308
35 0.033177 -0.008621 0.008633
36 0.067428 -0.032376 0.052895
37 0.010875 -0.018831 0.011980
38 0.026660 -0.006466 0.006438
39 0.046706 0.057008 -0.057046
40 0.010865 -0.012005 0.018816
41 0.000026 -0.000013 -0.000011
42 0.067416 -0.052944 0.032331
43 -0.033125 -0.008633 -0.008626
44 0.067328 0.032414 -0.052890
45 0.000021 0.001043 0.001047
46 -0.009220 0.059874 0.000295
47 -0.009209 0.000282 0.059850
48 0.007104 -0.007426 -0.007445
49 0.000004 -0.000085 0.000026
50 0.011733 -0.000621 -0.047265
51 0.072843 -0.035260 0.035281
52 -0.067290 0.032407 0.052897
53 0.009205 0.000307 -0.059845
54 -0.007108 -0.007464 0.007470
55 0.000033 0.001018 -0.001012
56 0.009227 0.059851 -0.000306
57 -0.067402 -0.052945 -0.032321
58 -0.072821 -0.035259 -0.035281
59 -0.067441 -0.032375 -0.052901
60 -0.046714 0.057019 0.057027
61 -0.010869 -0.011985 -0.018801
62 -0.010885 -0.018820 -0.011993
63 -0.026667 -0.006457 -0.006419
64 0.000006 0.000235 0.000005
----------------------------------------
Tot 0.000246 -0.000452 0.000113
----------------------------------------
Max 0.073765
Res 0.031864 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.073765 constrained
Stress-tensor-Voigt (kbar): 65.16 21.52 21.52 -0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60071.7900
Target enthalpy (eV/cell) -60052.7310
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 6.776 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.781 1.861 -0.039 1.749 1.748 1.723 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.781 1.861 -0.039 1.748 1.749 1.723 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.779 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
13 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
14 6.753 1.821 -0.022 1.736 1.736 1.716 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
16 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
21 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
22 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
23 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
24 6.753 1.821 -0.022 1.736 1.736 1.716 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.781 1.861 -0.039 1.748 1.749 1.723 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.779 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
31 6.776 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.781 1.861 -0.039 1.749 1.748 1.723 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
38 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
39 6.753 1.821 -0.022 1.736 1.736 1.716 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
45 6.779 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
46 6.781 1.861 -0.039 1.748 1.749 1.723 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.781 1.861 -0.039 1.749 1.748 1.723 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.776 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.781 1.861 -0.039 1.749 1.748 1.723 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.776 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.779 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
56 6.781 1.861 -0.039 1.748 1.749 1.723 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.753 1.821 -0.022 1.736 1.736 1.716 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
62 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
63 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.236 0.473 0.164 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.235
2 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.235
3 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.235
9 11.244 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.219 0.236
10 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.235
17 11.245 0.485 0.160 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.233
18 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.235
19 11.219 0.451 0.180 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
20 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.235
25 11.227 0.462 0.169 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.220 0.234
26 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.219 0.451 0.180 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
28 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.235
33 11.244 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.219 0.223 0.236
34 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.235
35 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.226 0.463 0.167 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.236
42 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.227 0.462 0.169 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.223 0.234
50 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.235
51 11.219 0.451 0.180 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
52 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.219 0.451 0.180 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
59 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.124 0.544 0.029 0.210 0.210 0.229 0.093 0.093 0.093
0.130 0.119 0.120 0.130 0.124
mulliken: Qtot = 567.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0122
* Maximum dynamic memory allocated = 85 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.00000038 0.00000068 0.00000088 2 1 Zn
0.24977617 0.25000863 -0.00039796 2 2 Zn
-0.00005694 0.25012756 0.25012763 2 3 Zn
0.24977603 -0.00039732 0.25000892 2 4 Zn
0.12519831 0.12560369 0.12560362 1 5 O
0.37517780 0.37543639 0.12522758 1 6 O
0.37517779 0.12522786 0.37543662 1 7 O
0.12580532 0.37516413 0.37516463 1 8 O
-0.00000044 -0.00000054 0.50000024 2 9 Zn
0.25134578 0.25044439 0.49650458 2 10 Zn
0.00005728 0.25012758 0.74987230 2 11 Zn
0.24977585 0.00039763 0.74999116 2 12 Zn
0.12681927 0.12700109 0.62428726 1 13 O
0.38880010 0.38644635 0.61355316 1 14 O
0.37615431 0.12712317 0.87287655 1 15 O
0.12681909 0.37571304 0.87299851 1 16 O
0.50000017 0.00000026 -0.00000070 2 17 Zn
0.75022382 0.25000867 0.00039802 2 18 Zn
0.49599527 0.25016238 0.25016218 2 19 Zn
0.75022397 0.00039761 0.25000895 2 20 Zn
0.62384563 0.12712273 0.12712346 1 21 O
0.87318069 0.37571296 0.12700136 1 22 O
0.87318083 0.12700100 0.37571275 1 23 O
0.61119978 0.38644628 0.38644647 1 24 O
0.50000012 0.00000097 0.49999975 2 25 Zn
0.74865497 0.25044468 0.50349508 2 26 Zn
0.50400471 0.25016269 0.74983776 2 27 Zn
0.75022415 -0.00039597 0.74999086 2 28 Zn
0.62482197 0.12522810 0.62456302 1 29 O
0.87419500 0.37516427 0.62483517 1 30 O
0.87480203 0.12560374 0.87439650 1 31 O
0.62482200 0.37543660 0.87477258 1 32 O
-0.00000040 0.50000038 -0.00000051 2 33 Zn
0.24977559 0.74999089 0.00039860 2 34 Zn
0.00005724 0.74987239 0.25012766 2 35 Zn
0.25134663 0.49650534 0.25044499 2 36 Zn
0.12681902 0.62428714 0.12700105 1 37 O
0.37615457 0.87287722 0.12712241 1 38 O
0.38880154 0.61355451 0.38644486 1 39 O
0.12681892 0.87299874 0.37571285 1 40 O
0.00000067 0.49999996 0.49999984 2 41 Zn
0.25134672 0.74955457 0.50349374 2 42 Zn
-0.00005600 0.74987232 0.74987242 2 43 Zn
0.25134575 0.50349494 0.74955509 2 44 Zn
0.12580580 0.62483561 0.62483560 1 45 O
0.37517652 0.87477413 0.62456230 1 46 O
0.37517663 0.62456218 0.87477390 1 47 O
0.12519847 0.87439646 0.87439666 1 48 O
0.50000009 0.49999906 0.00000073 2 49 Zn
0.75022456 0.74999087 -0.00039748 2 50 Zn
0.50400494 0.74983770 0.25016263 2 51 Zn
0.74865489 0.50349494 0.25044500 2 52 Zn
0.62482360 0.62456231 0.12522634 1 53 O
0.87480164 0.87439639 0.12560393 1 54 O
0.87419468 0.62483548 0.37516453 1 55 O
0.62482380 0.87477386 0.37543777 1 56 O
0.74865355 0.74955448 0.49650653 2 57 Zn
0.49599534 0.74983764 0.74983739 2 58 Zn
0.74865318 0.49650559 0.74955500 2 59 Zn
0.61119812 0.61355462 0.61355469 1 60 O
0.87318107 0.87299878 0.62428756 1 61 O
0.87318090 0.62428741 0.87299875 1 62 O
0.62384564 0.87287729 0.87287759 1 63 O
0.49999989 0.50000243 0.49999982 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7346 -60052.7471 -60052.7612 0.0055 -3.6498
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 -60052.7410 -60052.7270 -60052.7416 0.0047 -3.6518
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 -60052.7325 -60052.7388 -60052.7529 0.0027 -3.6505
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 -60052.7318 -60052.7358 -60052.7502 0.0010 -3.6502
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 -60052.7321 -60052.7331 -60052.7476 0.0013 -3.6502
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 -60052.7316 -60052.7311 -60052.7456 0.0003 -3.6502
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) = -60052.7311
siesta: Atomic forces (eV/Ang):
1 0.000023 0.000014 0.000058
2 -0.028595 -0.024759 -0.056095
3 -0.072051 -0.008642 -0.008659
4 -0.028539 -0.056161 -0.024886
5 0.007153 -0.001580 -0.001576
6 -0.015649 -0.012420 -0.031107
7 -0.015639 -0.031177 -0.012452
8 0.008595 0.014748 0.014635
9 -0.000034 -0.000040 0.000031
10 0.090731 -0.019285 0.032280
11 0.072090 -0.008656 0.008661
12 -0.028651 0.056051 0.024808
13 0.029908 0.037330 -0.047724
14 -0.024679 -0.000413 0.000477
15 0.030908 0.019637 -0.019610
16 0.029984 0.047670 -0.037343
17 0.000019 0.000028 -0.000065
18 0.028583 -0.024786 0.056091
19 0.043313 -0.034582 -0.034532
20 0.028634 0.056047 -0.024819
21 -0.030910 0.019670 0.019612
22 -0.029921 0.047652 0.037343
23 -0.029893 0.037360 0.047661
24 0.024693 -0.000406 -0.000458
25 0.000015 0.000096 -0.000026
26 -0.090696 -0.019296 -0.032258
27 -0.043301 -0.034597 0.034524
28 0.028550 -0.056074 0.024936
29 0.015673 -0.031151 0.012435
30 -0.008612 0.014768 -0.014620
31 -0.007090 -0.001572 0.001624
32 0.015674 -0.012430 0.031120
33 -0.000042 0.000012 -0.000045
34 -0.028637 0.024841 0.056108
35 0.072043 0.008661 -0.008660
36 0.090735 0.032180 -0.019367
37 0.029929 -0.047747 0.037393
38 0.030911 -0.019639 0.019731
39 -0.024867 0.000537 -0.000454
40 0.030004 -0.037347 0.047673
41 0.000068 0.000013 -0.000007
42 0.090762 0.019414 -0.032177
43 -0.071935 0.008684 0.008664
44 0.090754 -0.032260 0.019329
45 0.008548 -0.014679 -0.014751
46 -0.015503 0.030928 0.012497
47 -0.015474 0.012556 0.030993
48 0.007085 0.001619 0.001620
49 0.000005 -0.000058 0.000056
50 0.028629 0.024949 -0.056167
51 -0.043104 0.034673 -0.034708
52 -0.090692 -0.032256 -0.019314
53 0.015517 0.012531 -0.030967
54 -0.007061 0.001629 -0.001619
55 -0.008549 -0.014656 0.014752
56 0.015483 0.030926 -0.012510
57 -0.090703 0.019416 0.032170
58 0.043082 0.034668 0.034711
59 -0.090746 0.032165 0.019349
60 0.024893 0.000513 0.000464
61 -0.029999 -0.037364 -0.047635
62 -0.029948 -0.047697 -0.037402
63 -0.030878 -0.019651 -0.019756
64 0.000006 -0.000333 -0.000017
----------------------------------------
Tot 0.000603 0.000272 0.000020
----------------------------------------
Max 0.090762
Res 0.033171 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.090762 constrained
Stress-tensor-Voigt (kbar): 64.38 21.21 21.21 -0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60071.5559
Target enthalpy (eV/cell) -60052.7456
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 6.775 1.863 -0.040 1.745 1.745 1.718 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.783 1.861 -0.040 1.749 1.747 1.725 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.783 1.861 -0.040 1.747 1.749 1.725 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.779 1.861 -0.039 1.750 1.750 1.715 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
13 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
14 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
16 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
21 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
22 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
23 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
24 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.783 1.861 -0.040 1.747 1.749 1.725 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.779 1.861 -0.039 1.750 1.750 1.715 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
31 6.775 1.863 -0.040 1.745 1.745 1.718 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.783 1.861 -0.040 1.749 1.747 1.725 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
38 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
39 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
45 6.779 1.861 -0.039 1.750 1.750 1.715 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
46 6.783 1.861 -0.040 1.747 1.749 1.725 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.783 1.861 -0.040 1.749 1.747 1.725 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.775 1.863 -0.040 1.745 1.745 1.718 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.783 1.861 -0.040 1.749 1.747 1.725 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.775 1.863 -0.040 1.745 1.745 1.718 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.779 1.861 -0.039 1.750 1.750 1.715 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
56 6.783 1.861 -0.040 1.747 1.749 1.725 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
62 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
63 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.235
2 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.235
3 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.235
9 11.244 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.005 0.223 0.218 0.236
10 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.235
17 11.244 0.484 0.160 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.233
18 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.235
19 11.217 0.449 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
20 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.235
25 11.223 0.457 0.171 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.220 0.234
26 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.217 0.449 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
28 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.235
33 11.244 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.008 0.005 0.218 0.223 0.236
34 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.235
35 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.225 0.464 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.236
42 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.223 0.457 0.171 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.223 0.234
50 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.235
51 11.217 0.449 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
52 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.217 0.449 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
59 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.130 0.544 0.029 0.211 0.211 0.231 0.093 0.093 0.091
0.130 0.121 0.121 0.130 0.124
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 86 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.00000068 0.00000128 0.00000152 2 1 Zn
0.24956456 0.25004280 -0.00135949 2 2 Zn
-0.00065407 0.25031836 0.25031869 2 3 Zn
0.24956420 -0.00135834 0.25004353 2 4 Zn
0.12527170 0.12585159 0.12585144 1 5 O
0.37501500 0.37548442 0.12431098 1 6 O
0.37501493 0.12431163 0.37548503 1 7 O
0.12592850 0.37509417 0.37509525 1 8 O
-0.00000082 -0.00000101 0.50000044 2 9 Zn
0.25256221 0.25118034 0.49541671 2 10 Zn
0.00065479 0.25031852 0.74968129 2 11 Zn
0.24956372 0.00135934 0.74995656 2 12 Zn
0.12696348 0.12724508 0.62397625 1 13 O
0.39036323 0.38571873 0.61428031 1 14 O
0.37671745 0.12734142 0.87265804 1 15 O
0.12696328 0.37602449 0.87275413 1 16 O
0.50000039 0.00000131 -0.00000133 2 17 Zn
0.75043536 0.25004297 0.00135967 2 18 Zn
0.49422642 0.25053809 0.25053756 2 19 Zn
0.75043594 0.00135934 0.25004373 2 20 Zn
0.62328227 0.12734050 0.12734221 1 21 O
0.87303616 0.37602440 0.12724561 1 22 O
0.87303653 0.12724490 0.37602401 1 23 O
0.60963655 0.38571835 0.38571893 1 24 O
0.50000012 0.00000192 0.49999950 2 25 Zn
0.74743931 0.25118104 0.50458256 2 26 Zn
0.50577361 0.25053885 0.74946224 2 27 Zn
0.75043610 -0.00135584 0.74995570 2 28 Zn
0.62498513 0.12431103 0.62451536 1 29 O
0.87407233 0.37509436 0.62490431 1 30 O
0.87472882 0.12585144 0.87414851 1 31 O
0.62498467 0.37548474 0.87568936 1 32 O
-0.00000076 0.50000079 -0.00000097 2 33 Zn
0.24956314 0.74995594 0.00136128 2 34 Zn
0.00065487 0.74968151 0.25031874 2 35 Zn
0.25256450 0.49541901 0.25118190 2 36 Zn
0.12696310 0.62397599 0.12724481 1 37 O
0.37671826 0.87265977 0.12733927 1 38 O
0.39036696 0.61428394 0.38571470 1 39 O
0.12696280 0.87275452 0.37602407 1 40 O
0.00000118 0.49999974 0.49999963 2 41 Zn
0.25256444 0.74881678 0.50457917 2 42 Zn
-0.00065262 0.74968123 0.74968145 2 43 Zn
0.25256199 0.50458188 0.74881830 2 44 Zn
0.12592975 0.62490563 0.62490570 1 45 O
0.37501060 0.87569454 0.62451328 1 46 O
0.37501090 0.62451292 0.87569394 1 47 O
0.12527219 0.87414898 0.87414902 1 48 O
0.50000017 0.49999750 0.00000128 2 49 Zn
0.75043724 0.74995582 -0.00135924 2 50 Zn
0.50576247 0.74945291 0.25054777 2 51 Zn
0.74743932 0.50458179 0.25118189 2 52 Zn
0.62498941 0.62451346 0.12430638 1 53 O
0.87472788 0.87414837 0.12585209 1 54 O
0.87407149 0.62490509 0.37509497 1 55 O
0.62498991 0.87569388 0.37548664 1 56 O
0.74743608 0.74881670 0.49542130 2 57 Zn
0.49423818 0.74945288 0.74945226 2 58 Zn
0.74743508 0.49541935 0.74881804 2 59 Zn
0.60963259 0.61428435 0.61428455 1 60 O
0.87303711 0.87275487 0.62397664 1 61 O
0.87303670 0.62397622 0.87275475 1 62 O
0.62328182 0.87266008 0.87266103 1 63 O
0.49999994 0.50000664 0.49999986 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7247 -60052.7470 -60052.7615 0.0089 -3.6500
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 -60052.7413 -60052.7046 -60052.7195 0.0088 -3.6519
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 -60052.7185 -60052.7310 -60052.7454 0.0043 -3.6501
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 -60052.7169 -60052.7271 -60052.7419 0.0021 -3.6498
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 -60052.7176 -60052.7190 -60052.7338 0.0021 -3.6496
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 -60052.7170 -60052.7158 -60052.7306 0.0006 -3.6498
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 -60052.7170 -60052.7157 -60052.7306 0.0006 -3.6498
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 -60052.7170 -60052.7162 -60052.7311 0.0002 -3.6498
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) = -60052.7162
siesta: Atomic forces (eV/Ang):
1 -0.000057 -0.000076 0.000039
2 -0.040876 -0.042145 -0.098980
3 -0.126696 -0.040036 -0.040056
4 -0.040812 -0.098892 -0.042284
5 0.007872 -0.017685 -0.017689
6 -0.026553 -0.037560 -0.000232
7 -0.026484 -0.000326 -0.037660
8 0.025171 0.037277 0.036967
9 -0.000068 -0.000077 0.000051
10 0.059610 -0.153637 0.176932
11 0.126765 -0.040040 0.040073
12 -0.040905 0.098830 0.042366
13 0.059132 0.073217 -0.090832
14 -0.143393 0.083132 -0.082936
15 0.034473 0.037404 -0.037245
16 0.059202 0.090645 -0.073030
17 0.000024 -0.000012 -0.000110
18 0.040853 -0.042228 0.098965
19 0.343850 -0.161127 -0.160975
20 0.040882 0.098815 -0.042390
21 -0.034433 0.037465 0.037171
22 -0.059104 0.090595 0.073076
23 -0.059125 0.073245 0.090743
24 0.143431 0.083174 0.083008
25 0.000028 0.000170 -0.000040
26 -0.059678 -0.153697 -0.176826
27 -0.343848 -0.161191 0.160966
28 0.040882 -0.098815 0.042442
29 0.026439 -0.000193 0.037532
30 -0.025202 0.037330 -0.036921
31 -0.007809 -0.017677 0.017813
32 0.026546 -0.037530 0.000224
33 -0.000082 -0.000010 -0.000086
34 -0.040826 0.042464 0.098835
35 0.126627 0.040063 -0.040083
36 0.059036 0.176220 -0.153804
37 0.059225 -0.090859 0.073403
38 0.034452 -0.037425 0.037742
39 -0.144169 -0.083034 0.083211
40 0.059398 -0.073164 0.090694
41 0.000142 0.000042 -0.000005
42 0.059136 0.153989 -0.176071
43 -0.126426 0.040164 0.040105
44 0.059717 -0.176735 0.153827
45 0.025002 -0.037167 -0.037385
46 -0.025896 -0.000565 0.037792
47 -0.025891 0.037944 -0.000404
48 0.007700 0.017763 0.017804
49 0.000028 0.000072 0.000066
50 0.040897 0.042526 -0.098804
51 -0.341448 0.162376 -0.162545
52 -0.059698 -0.176696 -0.153795
53 0.025932 0.037857 0.000448
54 -0.007624 0.017826 -0.017810
55 -0.025028 -0.037065 0.037314
56 0.025876 -0.000526 -0.037740
57 -0.059053 0.153969 0.176031
58 0.341366 0.162376 0.162574
59 -0.059023 0.176169 0.153764
60 0.144243 -0.083079 -0.083206
61 -0.059349 -0.073264 -0.090655
62 -0.059261 -0.090798 -0.073415
63 -0.034339 -0.037484 -0.037793
64 0.000005 -0.001256 -0.000054
----------------------------------------
Tot 0.000784 0.001046 0.000121
----------------------------------------
Max 0.343850
Res 0.092769 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.343850 constrained
Stress-tensor-Voigt (kbar): 63.82 20.80 20.80 -0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60071.2995
Target enthalpy (eV/cell) -60052.7311
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 6.773 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.785 1.861 -0.040 1.751 1.745 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.785 1.861 -0.040 1.745 1.751 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.778 1.861 -0.040 1.752 1.752 1.712 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
13 6.770 1.863 -0.039 1.743 1.746 1.713 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
14 6.753 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.771 1.862 -0.039 1.743 1.743 1.716 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
16 6.770 1.863 -0.039 1.746 1.743 1.713 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
21 6.771 1.862 -0.039 1.743 1.743 1.716 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
22 6.770 1.863 -0.039 1.746 1.743 1.713 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
23 6.770 1.863 -0.039 1.743 1.746 1.713 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
24 6.753 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.785 1.861 -0.040 1.745 1.751 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.778 1.861 -0.040 1.752 1.752 1.712 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
31 6.773 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.785 1.861 -0.040 1.751 1.745 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.770 1.863 -0.039 1.746 1.743 1.713 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
38 6.771 1.862 -0.039 1.743 1.743 1.716 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
39 6.753 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.770 1.863 -0.039 1.743 1.746 1.713 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
45 6.778 1.861 -0.040 1.752 1.752 1.712 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
46 6.785 1.861 -0.040 1.745 1.751 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.785 1.861 -0.040 1.751 1.745 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.773 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.785 1.861 -0.040 1.751 1.745 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.773 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.778 1.861 -0.040 1.752 1.752 1.712 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
56 6.785 1.861 -0.040 1.745 1.751 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.753 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.770 1.863 -0.039 1.743 1.746 1.713 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
62 6.770 1.863 -0.039 1.746 1.743 1.713 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
63 6.771 1.862 -0.039 1.743 1.743 1.716 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.243 0.482 0.160 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.236
2 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.224 0.235
3 11.234 0.470 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.221 0.235
9 11.243 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.005 0.223 0.218 0.236
10 11.226 0.463 0.175 1.972 1.975 1.982 1.974 1.981 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.234 0.470 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.221 0.235
17 11.242 0.482 0.160 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.232
18 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.224 0.235
19 11.215 0.445 0.183 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.230
20 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.221 0.235
25 11.218 0.450 0.174 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.219 0.233
26 11.226 0.463 0.175 1.972 1.975 1.982 1.974 1.981 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.215 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.230
28 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.221 0.235
33 11.243 0.487 0.158 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.008 0.005 0.218 0.223 0.236
34 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.224 0.235
35 11.234 0.470 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.226 0.463 0.175 1.974 1.975 1.983 1.972 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
41 11.226 0.466 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.219 0.219 0.236
42 11.226 0.463 0.175 1.972 1.975 1.982 1.974 1.981 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.234 0.470 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.226 0.463 0.175 1.974 1.975 1.983 1.972 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
49 11.218 0.450 0.174 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.219 0.222 0.233
50 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.224 0.235
51 11.215 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.230
52 11.226 0.463 0.175 1.974 1.975 1.983 1.972 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
57 11.226 0.463 0.175 1.972 1.975 1.982 1.974 1.981 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.215 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.230
59 11.226 0.463 0.175 1.974 1.975 1.983 1.972 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.141 0.544 0.029 0.211 0.211 0.235 0.094 0.094 0.089
0.132 0.123 0.123 0.132 0.125
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 86 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.00000044 0.00000080 0.00000101 2 1 Zn
0.24973346 0.25001553 -0.00059204 2 2 Zn
-0.00017747 0.25016607 0.25016619 2 3 Zn
0.24973327 -0.00059130 0.25001590 2 4 Zn
0.12521312 0.12565373 0.12565364 1 5 O
0.37514494 0.37544609 0.12504257 1 6 O
0.37514492 0.12504292 0.37544639 1 7 O
0.12583018 0.37515001 0.37515062 1 8 O
-0.00000052 -0.00000063 0.50000028 2 9 Zn
0.25159132 0.25059294 0.49628499 2 10 Zn
0.00017789 0.25016613 0.74983374 2 11 Zn
0.24973303 0.00059176 0.74998417 2 12 Zn
0.12684838 0.12705034 0.62422448 1 13 O
0.38911562 0.38629948 0.61369994 1 14 O
0.37626798 0.12716722 0.87283244 1 15 O
0.12684819 0.37577591 0.87294919 1 16 O
0.50000021 0.00000047 -0.00000083 2 17 Zn
0.75026652 0.25001559 0.00059213 2 18 Zn
0.49563823 0.25023822 0.25023795 2 19 Zn
0.75026676 0.00059174 0.25001597 2 20 Zn
0.62373191 0.12716668 0.12716762 1 21 O
0.87315152 0.37577583 0.12705066 1 22 O
0.87315170 0.12705023 0.37577557 1 23 O
0.61088425 0.38629935 0.38629962 1 24 O
0.50000012 0.00000116 0.49999970 2 25 Zn
0.74840959 0.25059332 0.50371459 2 26 Zn
0.50436176 0.25023862 0.74976196 2 27 Zn
0.75026694 -0.00058972 0.74998376 2 28 Zn
0.62485490 0.12504299 0.62455340 1 29 O
0.87417024 0.37515016 0.62484913 1 30 O
0.87478725 0.12565374 0.87434644 1 31 O
0.62485484 0.37544631 0.87495763 1 32 O
-0.00000048 0.50000047 -0.00000060 2 33 Zn
0.24973271 0.74998383 0.00059292 2 34 Zn
0.00017787 0.74983386 0.25016623 2 35 Zn
0.25159246 0.49628606 0.25059373 2 36 Zn
0.12684810 0.62422433 0.12705025 1 37 O
0.37626835 0.87283333 0.12716619 1 38 O
0.38911752 0.61370175 0.38629748 1 39 O
0.12684796 0.87294944 0.37577567 1 40 O
0.00000077 0.49999991 0.49999979 2 41 Zn
0.25159251 0.74940565 0.50371284 2 42 Zn
-0.00017643 0.74983375 0.74983387 2 43 Zn
0.25159125 0.50371434 0.74940637 2 44 Zn
0.12583082 0.62484975 0.62484975 1 45 O
0.37514303 0.87495991 0.62455240 1 46 O
0.37514318 0.62455224 0.87495961 1 47 O
0.12521335 0.87434651 0.87434667 1 48 O
0.50000011 0.49999875 0.00000084 2 49 Zn
0.75026749 0.74998380 -0.00059161 2 50 Zn
0.50435969 0.74976003 0.25024037 2 51 Zn
0.74840953 0.50371432 0.25059374 2 52 Zn
0.62485707 0.62455245 0.12504064 1 53 O
0.87478675 0.87434633 0.12565402 1 54 O
0.87416981 0.62484953 0.37515049 1 55 O
0.62485733 0.87495957 0.37544763 1 56 O
0.74840780 0.74940556 0.49628748 2 57 Zn
0.49564066 0.74975998 0.74975965 2 58 Zn
0.74840731 0.49628633 0.74940624 2 59 Zn
0.61088212 0.61370192 0.61370201 1 60 O
0.87315201 0.87294954 0.62422480 1 61 O
0.87315180 0.62422460 0.87294950 1 62 O
0.62373183 0.87283344 0.87283388 1 63 O
0.49999990 0.50000328 0.49999983 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7382 -60052.7002 -60052.7151 0.0163 -3.6508
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 -60052.7472 -60052.7256 -60052.7399 0.0063 -3.6492
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 -60052.7344 -60052.7175 -60052.7324 0.0073 -3.6495
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 -60052.7335 -60052.7262 -60052.7409 0.0026 -3.6498
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 -60052.7336 -60052.7280 -60052.7426 0.0018 -3.6500
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 -60052.7329 -60052.7314 -60052.7460 0.0004 -3.6500
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) = -60052.7315
siesta: Atomic forces (eV/Ang):
1 0.000017 0.000003 0.000067
2 -0.034807 -0.031674 -0.069841
3 -0.082985 -0.012864 -0.012887
4 -0.034712 -0.069808 -0.031727
5 0.009107 -0.006140 -0.006139
6 -0.015374 -0.019898 -0.025058
7 -0.015356 -0.025128 -0.019931
8 0.013526 0.018465 0.018314
9 -0.000041 -0.000049 0.000035
10 0.087548 -0.053540 0.059852
11 0.083018 -0.012877 0.012890
12 -0.034815 0.069816 0.031767
13 0.039568 0.046112 -0.057895
14 -0.050417 0.018773 -0.018710
15 0.034473 0.023874 -0.023852
16 0.039599 0.057815 -0.046029
17 0.000022 0.000013 -0.000069
18 0.034791 -0.031712 0.069831
19 0.100571 -0.058964 -0.058893
20 0.034783 0.069798 -0.031762
21 -0.034431 0.023935 0.023824
22 -0.039553 0.057789 0.046050
23 -0.039586 0.046141 0.057859
24 0.050433 0.018781 0.018696
25 0.000019 0.000119 -0.000027
26 -0.087530 -0.053564 -0.059813
27 -0.100575 -0.059009 0.058892
28 0.034740 -0.069702 0.031794
29 0.015373 -0.025059 0.019877
30 -0.013542 0.018479 -0.018291
31 -0.009038 -0.006138 0.006207
32 0.015379 -0.019882 0.025076
33 -0.000047 0.000010 -0.000052
34 -0.034830 0.031809 0.069827
35 0.082954 0.012890 -0.012889
36 0.087504 0.059675 -0.053677
37 0.039596 -0.057917 0.046217
38 0.034473 -0.023889 0.024055
39 -0.050743 -0.018694 0.018738
40 0.039697 -0.046077 0.057858
41 0.000085 0.000015 -0.000007
42 0.087500 0.053864 -0.059613
43 -0.082830 0.012928 0.012900
44 0.087582 -0.059793 0.053622
45 0.013453 -0.018381 -0.018498
46 -0.015128 0.024768 0.019953
47 -0.015140 0.020002 0.024845
48 0.009014 0.006199 0.006207
49 0.000007 -0.000043 0.000065
50 0.034829 0.031843 -0.069808
51 -0.099968 0.059324 -0.059390
52 -0.087394 -0.059779 -0.053479
53 0.015167 0.019968 -0.024804
54 -0.008954 0.006215 -0.006208
55 -0.013467 -0.018360 0.018478
56 0.015139 0.024776 -0.019924
57 -0.087439 0.053850 0.059600
58 0.099931 0.059329 0.059408
59 -0.087511 0.059649 0.053656
60 0.050777 -0.018711 -0.018749
61 -0.039662 -0.046126 -0.057795
62 -0.039603 -0.057889 -0.046208
63 -0.034444 -0.023912 -0.024069
64 0.000008 -0.000521 -0.000026
----------------------------------------
Tot 0.000760 0.000926 0.000339
----------------------------------------
Max 0.100575
Res 0.043265 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.100575 constrained
Stress-tensor-Voigt (kbar): 64.38 21.10 21.10 0.00 0.00 0.00
(Free)E + p*V (eV/cell) -60071.5197
Target enthalpy (eV/cell) -60052.7460
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 6.774 1.863 -0.040 1.745 1.745 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.783 1.861 -0.040 1.750 1.747 1.726 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.783 1.861 -0.040 1.747 1.750 1.726 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.779 1.861 -0.039 1.751 1.751 1.715 -0.098 -0.098 -0.094
0.005 0.005 0.007 0.005 0.008
13 6.770 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
14 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
16 6.770 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
21 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
22 6.770 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
23 6.770 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
24 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.783 1.861 -0.040 1.747 1.750 1.726 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.779 1.861 -0.039 1.751 1.751 1.715 -0.098 -0.098 -0.094
0.005 0.005 0.007 0.005 0.008
31 6.774 1.863 -0.040 1.745 1.745 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.783 1.861 -0.040 1.750 1.747 1.726 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.770 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
38 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
39 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.770 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
45 6.779 1.861 -0.039 1.751 1.751 1.715 -0.098 -0.098 -0.094
0.005 0.005 0.007 0.005 0.008
46 6.783 1.861 -0.040 1.747 1.750 1.726 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.783 1.861 -0.040 1.750 1.747 1.726 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.774 1.863 -0.040 1.745 1.745 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.783 1.861 -0.040 1.750 1.747 1.726 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.774 1.863 -0.040 1.745 1.745 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.779 1.861 -0.039 1.751 1.751 1.715 -0.098 -0.098 -0.094
0.005 0.005 0.007 0.005 0.008
56 6.783 1.861 -0.040 1.747 1.750 1.726 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.770 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
62 6.770 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
63 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.240 0.478 0.162 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.235
2 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.235
3 11.234 0.470 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.235
9 11.244 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.218 0.236
10 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.234 0.470 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.235
17 11.243 0.483 0.160 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.232
18 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.235
19 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
20 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.235
25 11.222 0.456 0.171 1.975 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.220 0.233
26 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
28 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.235
33 11.244 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.218 0.223 0.236
34 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.235
35 11.234 0.470 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
41 11.226 0.465 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.236
42 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.234 0.470 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
49 11.222 0.456 0.171 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.223 0.233
50 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.235
51 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
52 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
57 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
59 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.132 0.544 0.029 0.211 0.211 0.232 0.094 0.094 0.091
0.131 0.121 0.121 0.131 0.125
mulliken: Qtot = 567.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0161
* Maximum dynamic memory allocated = 87 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
0.00000075 0.00000123 0.00000190 2 1 Zn
0.24936702 0.24981697 -0.00173045 2 2 Zn
-0.00111369 0.25020498 0.25020512 2 3 Zn
0.24936730 -0.00172913 0.24981728 2 4 Zn
0.12532117 0.12577827 0.12577814 1 5 O
0.37493623 0.37533930 0.12424788 1 6 O
0.37493630 0.12424800 0.37533963 1 7 O
0.12600025 0.37523195 0.37523190 1 8 O
-0.00000104 -0.00000129 0.50000066 2 9 Zn
0.25297528 0.25071557 0.49596875 2 10 Zn
0.00111458 0.25020503 0.74979488 2 11 Zn
0.24936619 0.00173011 0.75018309 2 12 Zn
0.12719983 0.12753787 0.62360921 1 13 O
0.38984815 0.38593920 0.61406034 1 14 O
0.37686980 0.12748175 0.87251789 1 15 O
0.12719984 0.37639091 0.87246197 1 16 O
0.50000051 0.00000128 -0.00000173 2 17 Zn
0.75063280 0.24981686 0.00173055 2 18 Zn
0.49508868 0.25007947 0.25007949 2 19 Zn
0.75063328 0.00172998 0.24981721 2 20 Zn
0.62313022 0.12748131 0.12748213 1 21 O
0.87279994 0.37639064 0.12753794 1 22 O
0.87280007 0.12753791 0.37639076 1 23 O
0.61015175 0.38593891 0.38593885 1 24 O
0.50000024 0.00000264 0.49999934 2 25 Zn
0.74702626 0.25071606 0.50403084 2 26 Zn
0.50491132 0.25007987 0.74992033 2 27 Zn
0.75063317 -0.00172604 0.75018249 2 28 Zn
0.62506384 0.12424798 0.62466028 1 29 O
0.87400042 0.37523223 0.62476785 1 30 O
0.87467976 0.12577816 0.87422231 1 31 O
0.62506348 0.37533972 0.87575256 1 32 O
-0.00000102 0.50000082 -0.00000128 2 33 Zn
0.24936556 0.75018280 0.00173200 2 34 Zn
0.00111423 0.74979509 0.25020515 2 35 Zn
0.25297712 0.49596962 0.25071605 2 36 Zn
0.12719965 0.62360881 0.12753836 1 37 O
0.37687054 0.87251923 0.12748104 1 38 O
0.38984950 0.61406380 0.38593524 1 39 O
0.12720002 0.87246200 0.37639082 1 40 O
0.00000166 0.49999987 0.49999960 2 41 Zn
0.25297705 0.74928405 0.50402910 2 42 Zn
-0.00111130 0.74979509 0.74979510 2 43 Zn
0.25297531 0.50403037 0.74928375 2 44 Zn
0.12600094 0.62476844 0.62476767 1 45 O
0.37493380 0.87575514 0.62465891 1 46 O
0.37493399 0.62465892 0.87575513 1 47 O
0.12532103 0.87422267 0.87422277 1 48 O
0.50000020 0.49999739 0.00000166 2 49 Zn
0.75063479 0.75018293 -0.00172995 2 50 Zn
0.50490548 0.74991515 0.25008502 2 51 Zn
0.74702713 0.50403039 0.25071743 2 52 Zn
0.62506647 0.62465918 0.12424548 1 53 O
0.87467942 0.87422223 0.12577826 1 54 O
0.87400012 0.62476809 0.37523279 1 55 O
0.62506676 0.87575459 0.37534124 1 56 O
0.74702383 0.74928387 0.49597125 2 57 Zn
0.49509490 0.74991515 0.74991514 2 58 Zn
0.74702245 0.49596977 0.74928375 2 59 Zn
0.61015028 0.61406406 0.61406397 1 60 O
0.87280012 0.87246197 0.62361029 1 61 O
0.87280012 0.62360925 0.87246129 1 62 O
0.62312974 0.87251935 0.87251912 1 63 O
0.49999999 0.50000248 0.49999967 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7568 -60052.7482 -60052.7627 0.0088 -3.6510
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 -60052.7659 -60052.7451 -60052.7594 0.0094 -3.6513
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 -60052.7530 -60052.7496 -60052.7643 0.0040 -3.6509
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 -60052.7521 -60052.7502 -60052.7647 0.0024 -3.6509
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 -60052.7523 -60052.7500 -60052.7646 0.0020 -3.6509
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 -60052.7521 -60052.7511 -60052.7656 0.0005 -3.6508
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) = -60052.7511
siesta: Atomic forces (eV/Ang):
1 -0.000023 0.000003 0.000069
2 -0.054495 0.007877 -0.078096
3 -0.094505 0.007676 0.007647
4 -0.054416 -0.078061 0.007803
5 -0.010865 -0.016180 -0.016200
6 0.002355 -0.064185 -0.007970
7 0.002376 -0.007945 -0.064148
8 0.054748 -0.004295 -0.004414
9 -0.000061 -0.000082 0.000051
10 0.021004 -0.048447 0.048530
11 0.094566 0.007664 -0.007648
12 -0.054545 0.078008 -0.007846
13 0.032136 0.020714 -0.051212
14 -0.068323 0.054368 -0.054295
15 -0.004331 -0.005252 0.005296
16 0.032169 0.051095 -0.020631
17 0.000041 -0.000025 -0.000112
18 0.054478 0.007867 0.078084
19 0.109255 -0.053609 -0.053568
20 0.054509 0.077996 0.007809
21 0.004338 -0.005260 -0.005371
22 -0.032075 0.051074 0.020651
23 -0.032095 0.020711 0.051125
24 0.068369 0.054391 0.054336
25 0.000030 0.000037 -0.000046
26 -0.021223 -0.048420 -0.048434
27 -0.109229 -0.053618 0.053576
28 0.054495 -0.077983 -0.007728
29 -0.002379 -0.007864 0.064061
30 -0.054730 -0.004252 0.004446
31 0.010880 -0.016172 0.016268
32 -0.002356 -0.064186 0.007950
33 -0.000076 0.000026 -0.000062
34 -0.054467 -0.007733 0.077986
35 0.094508 -0.007659 0.007674
36 0.020819 0.048351 -0.048556
37 0.032146 -0.051206 0.020750
38 -0.004324 0.005234 -0.005158
39 -0.068558 -0.054585 0.054697
40 0.032195 -0.020652 0.051106
41 0.000173 0.000030 0.000007
42 0.020882 0.048598 -0.048275
43 -0.094409 -0.007610 -0.007644
44 0.021091 -0.048397 0.048569
45 0.054728 0.004341 0.004244
46 0.002794 0.007641 0.064311
47 0.002734 0.064332 0.007674
48 -0.010882 0.016220 0.016272
49 0.000040 0.000069 0.000067
50 0.054571 -0.007774 -0.078047
51 -0.107936 0.054365 -0.054433
52 -0.021313 -0.048324 -0.048624
53 -0.002667 0.064249 -0.007591
54 0.010943 0.016261 -0.016255
55 -0.054632 0.004412 -0.004243
56 -0.002807 0.007636 -0.064283
57 -0.020839 0.048600 0.048283
58 0.107914 0.054365 0.054434
59 -0.020800 0.048341 0.048548
60 0.068551 -0.054659 -0.054712
61 -0.032212 -0.020691 -0.051066
62 -0.032165 -0.051114 -0.020770
63 0.004426 0.005229 0.005077
64 0.000025 -0.000322 -0.000035
----------------------------------------
Tot 0.000546 0.001220 -0.000074
----------------------------------------
Max 0.109255
Res 0.042351 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.109255 constrained
Stress-tensor-Voigt (kbar): 63.95 20.99 20.99 -0.00 -0.00 0.00
(Free)E + p*V (eV/cell) -60071.4242
Target enthalpy (eV/cell) -60052.7656
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 6.772 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.776 1.861 -0.039 1.751 1.751 1.711 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
13 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
14 6.754 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.772 1.862 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
16 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
21 6.772 1.862 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
22 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
23 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
24 6.754 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.776 1.861 -0.039 1.751 1.751 1.711 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
31 6.772 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
38 6.772 1.862 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
39 6.754 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
45 6.776 1.861 -0.039 1.751 1.751 1.711 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
46 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.772 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.772 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.776 1.861 -0.039 1.751 1.751 1.711 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
56 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.754 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
62 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
63 6.772 1.862 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.246 0.483 0.160 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.236
2 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
3 11.235 0.472 0.164 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
9 11.242 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.005 0.222 0.217 0.236
10 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.235 0.472 0.164 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
17 11.242 0.482 0.161 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.232
18 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
19 11.216 0.446 0.182 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
20 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
25 11.221 0.453 0.173 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.220 0.234
26 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.216 0.446 0.182 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
28 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
33 11.242 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.008 0.005 0.217 0.222 0.236
34 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
35 11.235 0.472 0.164 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.226 0.465 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.219 0.219 0.236
42 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.235 0.472 0.164 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.221 0.453 0.173 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.223 0.234
50 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
51 11.216 0.446 0.182 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
52 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.216 0.446 0.182 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
59 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.137 0.544 0.029 0.211 0.211 0.233 0.094 0.094 0.090
0.131 0.122 0.122 0.131 0.125
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 87 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
0.00000124 0.00000192 0.00000334 2 1 Zn
0.24878072 0.24949929 -0.00355191 2 2 Zn
-0.00261163 0.25026723 0.25026739 2 3 Zn
0.24878174 -0.00354967 0.24949948 2 4 Zn
0.12549405 0.12597752 0.12597733 1 5 O
0.37460230 0.37516845 0.12297638 1 6 O
0.37460250 0.12297614 0.37516883 1 7 O
0.12627235 0.37536304 0.37536194 1 8 O
-0.00000187 -0.00000235 0.50000127 2 9 Zn
0.25518962 0.25091177 0.49546276 2 10 Zn
0.00261327 0.25026728 0.74973269 2 11 Zn
0.24877925 0.00355148 0.75050135 2 12 Zn
0.12776216 0.12831792 0.62262477 1 13 O
0.39102019 0.38536275 0.61463698 1 14 O
0.37783271 0.12798500 0.87201461 1 15 O
0.12776247 0.37737491 0.87168242 1 16 O
0.50000098 0.00000257 -0.00000319 2 17 Zn
0.75121885 0.24949889 0.00355202 2 18 Zn
0.49420939 0.24982548 0.24982594 2 19 Zn
0.75121972 0.00355117 0.24949920 2 20 Zn
0.62216751 0.12798472 0.12798536 1 21 O
0.87223742 0.37737434 0.12831758 1 22 O
0.87223746 0.12831819 0.37737506 1 23 O
0.60897976 0.38536222 0.38536162 1 24 O
0.50000044 0.00000501 0.49999876 2 25 Zn
0.74481293 0.25091244 0.50453684 2 26 Zn
0.50579063 0.24982587 0.75017370 2 27 Zn
0.75121915 -0.00354415 0.75050044 2 28 Zn
0.62539813 0.12297597 0.62483130 1 29 O
0.87372869 0.37536354 0.62463782 1 30 O
0.87450778 0.12597723 0.87402369 1 31 O
0.62539732 0.37516917 0.87702444 1 32 O
-0.00000189 0.50000138 -0.00000236 2 33 Zn
0.24877812 0.75050115 0.00355454 2 34 Zn
0.00261240 0.74973305 0.25026742 2 35 Zn
0.25519258 0.49546331 0.25091175 2 36 Zn
0.12776213 0.62262398 0.12831934 1 37 O
0.37783405 0.87201668 0.12798480 1 38 O
0.39102067 0.61464310 0.38535565 1 39 O
0.12776333 0.87168210 0.37737506 1 40 O
0.00000309 0.49999979 0.49999930 2 41 Zn
0.25519230 0.74908948 0.50453514 2 42 Zn
-0.00260710 0.74973324 0.74973306 2 43 Zn
0.25518981 0.50453601 0.74908755 2 44 Zn
0.12627313 0.62463834 0.62463635 1 45 O
0.37459903 0.87702751 0.62482931 1 46 O
0.37459931 0.62482960 0.87702796 1 47 O
0.12549332 0.87402452 0.87402454 1 48 O
0.50000036 0.49999522 0.00000299 2 49 Zn
0.75122247 0.75050155 -0.00355128 2 50 Zn
0.50577873 0.75016335 0.24983646 2 51 Zn
0.74481529 0.50453610 0.25091534 2 52 Zn
0.62540152 0.62482994 0.12297321 1 53 O
0.87450770 0.87402368 0.12597705 1 54 O
0.87372861 0.62463778 0.37536447 1 55 O
0.62540185 0.87702662 0.37517100 1 56 O
0.74480948 0.74908915 0.49546528 2 57 Zn
0.49422167 0.75016343 0.75016391 2 58 Zn
0.74480667 0.49546327 0.74908775 2 59 Zn
0.60897933 0.61464348 0.61464311 1 60 O
0.87223710 0.87168186 0.62262708 1 61 O
0.87223744 0.62262468 0.87168015 1 62 O
0.62216639 0.87201681 0.87201551 1 63 O
0.50000013 0.50000120 0.49999943 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7412 -60052.7302 -60052.7447 0.0187 -3.6538
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 -60052.7636 -60052.7114 -60052.7256 0.0142 -3.6552
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 -60052.7321 -60052.7282 -60052.7429 0.0093 -3.6538
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 -60052.7297 -60052.7279 -60052.7424 0.0070 -3.6537
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 -60052.7302 -60052.7257 -60052.7401 0.0034 -3.6535
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 -60052.7289 -60052.7265 -60052.7409 0.0007 -3.6535
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 -60052.7290 -60052.7266 -60052.7409 0.0008 -3.6535
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 -60052.7289 -60052.7277 -60052.7420 0.0003 -3.6538
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) = -60052.7277
siesta: Atomic forces (eV/Ang):
1 0.000029 0.000053 0.000109
2 -0.111988 0.035818 0.003695
3 -0.019286 0.045906 0.045858
4 -0.111859 0.003754 0.035979
5 -0.036614 -0.032924 -0.032926
6 0.035704 -0.133881 -0.000680
7 0.035695 -0.000588 -0.133731
8 0.129422 -0.037201 -0.037224
9 -0.000088 -0.000145 0.000030
10 -0.357756 -0.047070 0.040739
11 0.019240 0.045875 -0.045837
12 -0.112025 -0.003786 -0.035857
13 0.025068 -0.017759 -0.047832
14 -0.094358 0.106844 -0.106825
15 -0.064304 -0.050293 0.050423
16 0.025111 0.047709 0.017809
17 0.000121 -0.000182 -0.000060
18 0.111985 0.035834 -0.003717
19 0.178456 -0.045383 -0.045380
20 0.111972 -0.003783 0.035779
21 0.064220 -0.050357 -0.050514
22 -0.024995 0.047668 -0.017798
23 -0.024998 -0.017784 0.047715
24 0.094441 0.106872 0.106902
25 0.000104 -0.000003 0.000018
26 0.357382 -0.047080 -0.040650
27 -0.178395 -0.045364 0.045393
28 0.111995 0.003396 -0.035875
29 -0.035743 -0.000442 0.133583
30 -0.129303 -0.037123 0.037240
31 0.036784 -0.032803 0.032996
32 -0.035765 -0.133895 0.000702
33 -0.000110 0.000002 -0.000091
34 -0.111944 -0.035776 -0.003885
35 0.019278 -0.045882 0.045925
36 -0.358422 0.040256 -0.047295
37 0.025004 -0.047852 -0.017817
38 -0.064195 0.050394 -0.050365
39 -0.094459 -0.107632 0.107770
40 0.025052 0.017876 0.047613
41 0.000147 0.000060 0.000064
42 -0.358297 0.047249 -0.040064
43 -0.019420 -0.045872 -0.045892
44 -0.357765 -0.040136 0.047382
45 0.129403 0.037153 0.037116
46 0.036373 0.000453 0.133960
47 0.036122 0.133912 0.000515
48 -0.036662 0.032947 0.033045
49 0.000110 0.000152 0.000143
50 0.112024 -0.035791 0.003664
51 -0.172474 0.051449 -0.051526
52 0.356935 -0.040439 -0.047553
53 -0.036001 0.133806 -0.000180
54 0.036809 0.032956 -0.032869
55 -0.129131 0.037304 -0.037005
56 -0.036352 0.000424 -0.133958
57 0.358190 0.047264 0.040105
58 0.172483 0.051471 0.051454
59 0.358538 0.040274 0.047292
60 0.094422 -0.107689 -0.107731
61 -0.025100 0.017855 -0.047519
62 -0.025034 -0.047667 0.017725
63 0.064376 0.050363 0.050223
64 0.000054 0.000023 -0.000053
----------------------------------------
Tot 0.000207 0.010790 0.000256
----------------------------------------
Max 0.358538
Res 0.095816 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.358538 constrained
Stress-tensor-Voigt (kbar): 63.53 21.06 21.06 -0.00 -0.00 0.01
(Free)E + p*V (eV/cell) -60071.3533
Target enthalpy (eV/cell) -60052.7420
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 6.768 1.863 -0.039 1.742 1.742 1.715 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.785 1.861 -0.040 1.750 1.743 1.731 -0.098 -0.097 -0.097
0.005 0.005 0.008 0.005 0.008
7 6.785 1.861 -0.040 1.743 1.750 1.731 -0.097 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
8 6.771 1.861 -0.038 1.750 1.750 1.704 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
13 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
14 6.756 1.822 -0.023 1.735 1.735 1.721 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
15 6.774 1.862 -0.039 1.746 1.746 1.715 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
16 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
21 6.774 1.862 -0.039 1.746 1.746 1.715 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
22 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
23 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
24 6.756 1.822 -0.023 1.735 1.735 1.721 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
29 6.785 1.861 -0.040 1.743 1.750 1.731 -0.097 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
30 6.771 1.861 -0.038 1.750 1.750 1.704 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
31 6.768 1.863 -0.039 1.742 1.742 1.715 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.785 1.861 -0.040 1.750 1.743 1.731 -0.098 -0.097 -0.097
0.005 0.005 0.008 0.005 0.008
37 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
38 6.774 1.862 -0.039 1.746 1.746 1.715 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
39 6.756 1.822 -0.023 1.735 1.735 1.721 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
40 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
45 6.771 1.861 -0.038 1.750 1.750 1.704 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
46 6.785 1.861 -0.040 1.743 1.750 1.731 -0.097 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
47 6.785 1.861 -0.040 1.750 1.743 1.731 -0.098 -0.097 -0.097
0.005 0.005 0.008 0.005 0.008
48 6.768 1.863 -0.039 1.742 1.742 1.715 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.785 1.861 -0.040 1.750 1.743 1.731 -0.098 -0.097 -0.097
0.005 0.005 0.008 0.005 0.008
54 6.768 1.863 -0.039 1.742 1.742 1.715 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.771 1.861 -0.038 1.750 1.750 1.704 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
56 6.785 1.861 -0.040 1.743 1.750 1.731 -0.097 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
60 6.756 1.822 -0.023 1.735 1.735 1.721 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
61 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
62 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
63 6.774 1.862 -0.039 1.746 1.746 1.715 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.256 0.492 0.156 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.224 0.224 0.238
2 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.224 0.235
3 11.237 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.237
4 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.222 0.235
9 11.240 0.489 0.157 1.975 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.006 0.221 0.216 0.235
10 11.223 0.460 0.176 1.972 1.975 1.981 1.974 1.981 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.237 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.237
12 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.222 0.235
17 11.239 0.480 0.161 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.231
18 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.224 0.235
19 11.215 0.443 0.184 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
20 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.222 0.235
25 11.218 0.447 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.221 0.234
26 11.223 0.460 0.176 1.972 1.975 1.981 1.974 1.981 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.215 0.443 0.184 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
28 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.222 0.235
33 11.240 0.489 0.157 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.005 0.008 0.005 0.216 0.221 0.235
34 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.224 0.235
35 11.237 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.237
36 11.223 0.460 0.176 1.974 1.975 1.983 1.972 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
41 11.227 0.466 0.165 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.219 0.219 0.237
42 11.223 0.460 0.176 1.972 1.975 1.981 1.974 1.981 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.237 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.237
44 11.223 0.460 0.176 1.974 1.975 1.983 1.972 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
49 11.218 0.447 0.176 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.222 0.234
50 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.224 0.235
51 11.215 0.443 0.184 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
52 11.223 0.460 0.176 1.974 1.975 1.983 1.972 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
57 11.223 0.460 0.176 1.972 1.975 1.981 1.974 1.981 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.215 0.443 0.184 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
59 11.223 0.460 0.176 1.974 1.975 1.983 1.972 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.143 0.543 0.029 0.212 0.212 0.233 0.094 0.094 0.089
0.132 0.125 0.123 0.132 0.125
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 88 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
0.00000085 0.00000137 0.00000220 2 1 Zn
0.24924723 0.24975207 -0.00210261 2 2 Zn
-0.00141974 0.25021770 0.25021784 2 3 Zn
0.24924765 -0.00210110 0.24975235 2 4 Zn
0.12535649 0.12581898 0.12581884 1 5 O
0.37486800 0.37530440 0.12398809 1 6 O
0.37486810 0.12398814 0.37530474 1 7 O
0.12605584 0.37525873 0.37525847 1 8 O
-0.00000121 -0.00000151 0.50000079 2 9 Zn
0.25342771 0.25075566 0.49586536 2 10 Zn
0.00142079 0.25021775 0.74978217 2 11 Zn
0.24924627 0.00210225 0.75024812 2 12 Zn
0.12731473 0.12769725 0.62340807 1 13 O
0.39008762 0.38582142 0.61417816 1 14 O
0.37706654 0.12758458 0.87241506 1 15 O
0.12731479 0.37659196 0.87230269 1 16 O
0.50000061 0.00000154 -0.00000203 2 17 Zn
0.75075254 0.24975189 0.00210271 2 18 Zn
0.49490902 0.25002758 0.25002768 2 19 Zn
0.75075310 0.00210209 0.24975224 2 20 Zn
0.62293352 0.12758417 0.12758495 1 21 O
0.87268501 0.37659163 0.12769723 1 22 O
0.87268512 0.12769734 0.37659187 1 23 O
0.60991229 0.38582109 0.38582091 1 24 O
0.50000028 0.00000313 0.49999922 2 25 Zn
0.74657404 0.25075618 0.50413423 2 26 Zn
0.50509098 0.25002797 0.74997210 2 27 Zn
0.75075290 -0.00209751 0.75024745 2 28 Zn
0.62513214 0.12398808 0.62469523 1 29 O
0.87394490 0.37525906 0.62474129 1 30 O
0.87464462 0.12581883 0.87418173 1 31 O
0.62513169 0.37530487 0.87601243 1 32 O
-0.00000120 0.50000093 -0.00000150 2 33 Zn
0.24924553 0.75024784 0.00210438 2 34 Zn
0.00142034 0.74978241 0.25021787 2 35 Zn
0.25342978 0.49586617 0.25075603 2 36 Zn
0.12731457 0.62340759 0.12769793 1 37 O
0.37706741 0.87241655 0.12758396 1 38 O
0.39008879 0.61418216 0.38581682 1 39 O
0.12731512 0.87230265 0.37659192 1 40 O
0.00000195 0.49999985 0.49999954 2 41 Zn
0.25342966 0.74924429 0.50413250 2 42 Zn
-0.00141692 0.74978245 0.74978242 2 43 Zn
0.25342777 0.50413368 0.74924366 2 44 Zn
0.12605655 0.62474185 0.62474084 1 45 O
0.37486540 0.87601511 0.62469373 1 46 O
0.37486561 0.62469379 0.87601519 1 47 O
0.12535623 0.87418218 0.87418227 1 48 O
0.50000024 0.49999695 0.00000193 2 49 Zn
0.75075487 0.75024803 -0.00210208 2 50 Zn
0.50508390 0.74996587 0.25003424 2 51 Zn
0.74657521 0.50413372 0.25075787 2 52 Zn
0.62513493 0.62469407 0.12398553 1 53 O
0.87464434 0.87418166 0.12581888 1 54 O
0.87394464 0.62474146 0.37525969 1 55 O
0.62513523 0.87601449 0.37530645 1 56 O
0.74657140 0.74924408 0.49586787 2 57 Zn
0.49491648 0.74996588 0.74996596 2 58 Zn
0.74656972 0.49586628 0.74924370 2 59 Zn
0.60991103 0.61418244 0.61418230 1 60 O
0.87268508 0.87230258 0.62340940 1 61 O
0.87268515 0.62340808 0.87230169 1 62 O
0.62293291 0.87241667 0.87241623 1 63 O
0.50000002 0.50000222 0.49999962 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7612 -60052.7421 -60052.7565 0.0167 -3.6518
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 -60052.7766 -60052.7436 -60052.7581 0.0113 -3.6517
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 -60052.7574 -60052.7475 -60052.7616 0.0069 -3.6513
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 -60052.7551 -60052.7496 -60052.7640 0.0028 -3.6513
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 -60052.7552 -60052.7502 -60052.7646 0.0030 -3.6513
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 -60052.7546 -60052.7525 -60052.7670 0.0007 -3.6514
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 -60052.7546 -60052.7526 -60052.7670 0.0007 -3.6514
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 -60052.7546 -60052.7536 -60052.7681 0.0002 -3.6512
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) = -60052.7536
siesta: Atomic forces (eV/Ang):
1 -0.000032 0.000012 0.000057
2 -0.067171 0.019942 -0.074561
3 -0.090413 0.016654 0.016622
4 -0.067152 -0.074704 0.019917
5 -0.015638 -0.018330 -0.018343
6 0.010911 -0.079539 -0.004509
7 0.010942 -0.004480 -0.079478
8 0.071093 -0.011836 -0.011914
9 -0.000037 -0.000098 0.000016
10 -0.038861 -0.044451 0.047024
11 0.090463 0.016643 -0.016621
12 -0.067227 0.074467 -0.019923
13 0.031591 0.012954 -0.051310
14 -0.072999 0.066337 -0.066278
15 -0.015971 -0.014450 0.014540
16 0.031582 0.051209 -0.012902
17 0.000042 -0.000054 -0.000122
18 0.067163 0.019947 0.074548
19 0.114715 -0.058796 -0.058760
20 0.067189 0.074457 0.019875
21 0.015945 -0.014442 -0.014573
22 -0.031501 0.051177 0.012903
23 -0.031532 0.012920 0.051207
24 0.073043 0.066378 0.066340
25 0.000041 0.000013 -0.000031
26 0.038710 -0.044462 -0.046958
27 -0.114680 -0.058798 0.058771
28 0.067346 -0.074767 -0.019853
29 -0.010938 -0.004400 0.079400
30 -0.071042 -0.011788 0.011924
31 0.015699 -0.018305 0.018416
32 -0.010947 -0.079562 0.004506
33 -0.000053 -0.000015 -0.000064
34 -0.067175 -0.019862 0.074531
35 0.090419 -0.016637 0.016659
36 -0.039131 0.046858 -0.044556
37 0.031571 -0.051318 0.012982
38 -0.015963 0.014466 -0.014375
39 -0.073172 -0.066635 0.066750
40 0.031601 -0.012881 0.051192
41 0.000155 0.000046 0.000050
42 -0.039053 0.044598 -0.046773
43 -0.090256 -0.016621 -0.016645
44 -0.038759 -0.046861 0.044577
45 0.071060 0.011881 0.011808
46 0.011464 0.004374 0.079638
47 0.011340 0.079645 0.004370
48 -0.015720 0.018362 0.018427
49 0.000062 0.000133 0.000049
50 0.067247 -0.019854 -0.074524
51 -0.113190 0.059711 -0.059774
52 0.038541 -0.046828 -0.044736
53 -0.011172 0.079567 -0.004206
54 0.015762 0.018417 -0.018352
55 -0.070944 0.011942 -0.011758
56 -0.011391 0.004275 -0.079636
57 0.039061 0.044605 0.046792
58 0.113172 0.059708 0.059769
59 0.039170 0.046851 0.044550
60 0.073189 -0.066679 -0.066709
61 -0.031614 -0.012912 -0.051152
62 -0.031587 -0.051197 -0.013004
63 0.016083 0.014438 0.014297
64 0.000032 -0.000254 -0.000040
----------------------------------------
Tot 0.001082 0.001171 0.000068
----------------------------------------
Max 0.114715
Res 0.046257 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.114715 constrained
Stress-tensor-Voigt (kbar): 63.83 20.93 20.94 -0.00 -0.00 0.00
(Free)E + p*V (eV/cell) -60071.3871
Target enthalpy (eV/cell) -60052.7680
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 6.771 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.775 1.861 -0.039 1.751 1.751 1.709 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
13 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
14 6.754 1.822 -0.023 1.736 1.736 1.719 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
15 6.773 1.862 -0.039 1.745 1.745 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
16 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
21 6.773 1.862 -0.039 1.745 1.745 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
22 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
23 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
24 6.754 1.822 -0.023 1.736 1.736 1.719 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
29 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.775 1.861 -0.039 1.751 1.751 1.709 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
31 6.771 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
38 6.773 1.862 -0.039 1.745 1.745 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
39 6.754 1.822 -0.023 1.736 1.736 1.719 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
40 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
45 6.775 1.861 -0.039 1.751 1.751 1.709 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
46 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.771 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.771 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.775 1.861 -0.039 1.751 1.751 1.709 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
56 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.754 1.822 -0.023 1.736 1.736 1.719 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
61 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
62 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
63 6.773 1.862 -0.039 1.745 1.745 1.717 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.248 0.485 0.159 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.237
2 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
3 11.235 0.473 0.164 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
9 11.242 0.488 0.157 1.975 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.005 0.222 0.217 0.236
10 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.235 0.473 0.164 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
17 11.241 0.482 0.161 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.232
18 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
19 11.216 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
20 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
25 11.220 0.451 0.174 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.220 0.234
26 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.216 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
28 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
33 11.242 0.488 0.157 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.008 0.005 0.217 0.222 0.236
34 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
35 11.235 0.473 0.164 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
41 11.226 0.465 0.165 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.219 0.219 0.236
42 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.235 0.473 0.164 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
49 11.220 0.451 0.174 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.222 0.234
50 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
51 11.216 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
52 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
57 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.009
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.216 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
59 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.009 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.138 0.544 0.029 0.211 0.211 0.233 0.094 0.094 0.090
0.131 0.123 0.122 0.131 0.125
mulliken: Qtot = 567.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0214
* Maximum dynamic memory allocated = 88 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
0.00000074 0.00000184 0.00000357 2 1 Zn
0.24824002 0.24983196 -0.00386050 2 2 Zn
-0.00311914 0.25044324 0.25044303 2 3 Zn
0.24824101 -0.00386022 0.24983189 2 4 Zn
0.12527203 0.12570057 0.12570024 1 5 O
0.37482351 0.37428849 0.12331865 1 6 O
0.37482400 0.12331885 0.37428957 1 7 O
0.12695291 0.37518345 0.37518176 1 8 O
-0.00000201 -0.00000317 0.50000127 2 9 Zn
0.25408322 0.25032935 0.49617164 2 10 Zn
0.00312109 0.25044317 0.74955703 2 11 Zn
0.24823815 0.00385900 0.75016874 2 12 Zn
0.12792739 0.12822745 0.62232881 1 13 O
0.38987031 0.38632009 0.61368027 1 14 O
0.37736157 0.12765909 0.87234159 1 15 O
0.12792750 0.37766983 0.87177334 1 16 O
0.50000129 0.00000154 -0.00000417 2 17 Zn
0.75175954 0.24983170 0.00386045 2 18 Zn
0.49571724 0.24921469 0.24921544 2 19 Zn
0.75176057 0.00385863 0.24983117 2 20 Zn
0.62263831 0.12765885 0.12765801 1 21 O
0.87207322 0.37766898 0.12822664 1 22 O
0.87207295 0.12822726 0.37766986 1 23 O
0.61013009 0.38632011 0.38631924 1 24 O
0.50000082 0.00000443 0.49999858 2 25 Zn
0.74591739 0.25032983 0.50382874 2 26 Zn
0.50428315 0.24921506 0.75078439 2 27 Zn
0.75176183 -0.00385619 0.75016873 2 28 Zn
0.62517653 0.12331967 0.62570958 1 29 O
0.87304857 0.37518445 0.62481811 1 30 O
0.87473019 0.12570063 0.87430145 1 31 O
0.62517575 0.37428885 0.87668203 1 32 O
-0.00000219 0.50000103 -0.00000278 2 33 Zn
0.24823773 0.75016922 0.00386244 2 34 Zn
0.00311991 0.74955717 0.25044350 2 35 Zn
0.25408292 0.49617034 0.25032825 2 36 Zn
0.12792710 0.62232804 0.12822892 1 37 O
0.37736282 0.87234256 0.12765961 1 38 O
0.38986921 0.61368138 0.38631881 1 39 O
0.12792836 0.87177337 0.37766970 1 40 O
0.00000432 0.50000036 0.49999998 2 41 Zn
0.25408355 0.74967313 0.50382919 2 42 Zn
-0.00311360 0.74955749 0.74955709 2 43 Zn
0.25408445 0.50382914 0.74967145 2 44 Zn
0.12695330 0.62481814 0.62481569 1 45 O
0.37482644 0.87668339 0.62571057 1 46 O
0.37482536 0.62571085 0.87668365 1 47 O
0.12527059 0.87430151 0.87430231 1 48 O
0.50000098 0.49999746 0.00000316 2 49 Zn
0.75176356 0.75016963 -0.00385947 2 50 Zn
0.50428916 0.75078667 0.24921251 2 51 Zn
0.74591748 0.50382960 0.25032905 2 52 Zn
0.62517716 0.62571025 0.12331926 1 53 O
0.87473070 0.87430143 0.12569999 1 54 O
0.87304947 0.62481836 0.37518561 1 55 O
0.62517512 0.87668145 0.37428972 1 56 O
0.74591804 0.74967291 0.49617143 2 57 Zn
0.49571104 0.75078669 0.75078773 2 58 Zn
0.74591685 0.49617028 0.74967128 2 59 Zn
0.61013092 0.61368121 0.61368057 1 60 O
0.87207184 0.87177284 0.62233259 1 61 O
0.87207236 0.62233008 0.87177037 1 62 O
0.62263887 0.87234236 0.87233974 1 63 O
0.50000043 0.49999861 0.49999904 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7776 -60052.7650 -60052.7795 0.0108 -3.6560
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 -60052.7959 -60052.7503 -60052.7641 0.0111 -3.6548
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 -60052.7685 -60052.7640 -60052.7784 0.0050 -3.6547
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 -60052.7663 -60052.7637 -60052.7778 0.0023 -3.6549
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 -60052.7668 -60052.7625 -60052.7766 0.0026 -3.6551
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 -60052.7660 -60052.7637 -60052.7778 0.0009 -3.6551
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 -60052.7660 -60052.7638 -60052.7778 0.0009 -3.6551
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 -60052.7659 -60052.7649 -60052.7789 0.0002 -3.6552
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) = -60052.7651
siesta: Atomic forces (eV/Ang):
1 0.000020 0.000200 0.000150
2 -0.080566 -0.037262 0.102803
3 0.075132 0.017714 0.017760
4 -0.080539 0.102855 -0.037501
5 -0.063280 0.020148 0.020200
6 0.006759 -0.041832 -0.015024
7 0.006641 -0.014920 -0.041865
8 -0.024239 -0.020704 -0.020468
9 -0.000117 -0.000128 0.000003
10 -0.045749 0.049215 -0.122472
11 -0.075266 0.017723 -0.017766
12 -0.080567 -0.102618 0.037131
13 -0.064825 -0.026913 -0.023595
14 -0.049402 -0.023102 0.023077
15 -0.110454 -0.052425 0.052223
16 -0.064767 0.023762 0.026696
17 0.000117 0.000014 -0.000156
18 0.080579 -0.037224 -0.102773
19 -0.095181 0.097014 0.096937
20 0.080553 -0.102576 -0.037124
21 0.110413 -0.052477 -0.052324
22 0.064746 0.023757 -0.026720
23 0.064759 -0.026859 0.023633
24 0.049399 -0.023146 -0.023150
25 0.000106 0.000133 -0.000055
26 0.045844 0.049271 0.122402
27 0.095149 0.097029 -0.096953
28 0.080633 0.102537 0.037256
29 -0.006629 -0.014972 0.041898
30 0.024308 -0.020733 0.020473
31 0.063364 0.020223 -0.020154
32 -0.006704 -0.041811 0.015025
33 -0.000136 -0.000017 -0.000111
34 -0.080650 0.037074 -0.102591
35 -0.075054 -0.017819 0.017774
36 -0.045584 -0.122199 0.049315
37 -0.064959 -0.023522 -0.027039
38 -0.110349 0.052313 -0.052580
39 -0.049119 0.022955 -0.023026
40 -0.064938 0.026790 0.023681
41 0.000177 -0.000016 0.000005
42 -0.045499 -0.049363 0.122271
43 0.074691 -0.017779 -0.017741
44 -0.045792 0.122328 -0.049160
45 -0.024013 0.020562 0.020785
46 0.006443 0.015171 0.041725
47 0.006421 0.041705 0.015211
48 -0.063250 -0.020216 -0.020194
49 0.000121 -0.000090 0.000085
50 0.080638 0.037102 0.102558
51 0.094376 -0.097132 0.097240
52 0.045940 0.122264 0.049315
53 -0.006470 0.041796 -0.015249
54 0.063261 -0.020267 0.020241
55 0.024140 0.020538 -0.020817
56 -0.006463 0.015217 -0.041768
57 0.045516 -0.049467 -0.122252
58 -0.094344 -0.097171 -0.097271
59 0.045617 -0.122175 -0.049325
60 0.049114 0.022911 0.022989
61 0.065026 0.026759 -0.023608
62 0.064983 -0.023454 0.026956
63 0.110508 0.052284 0.052543
64 -0.000000 0.000547 0.000068
----------------------------------------
Tot 0.000590 -0.000480 -0.000404
----------------------------------------
Max 0.122472
Res 0.056334 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.122472 constrained
Stress-tensor-Voigt (kbar): 63.49 21.00 21.00 0.00 0.00 0.00
(Free)E + p*V (eV/cell) -60071.3615
Target enthalpy (eV/cell) -60052.7791
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 6.768 1.863 -0.039 1.741 1.741 1.716 -0.095 -0.095 -0.093
0.005 0.005 0.007 0.005 0.008
6 6.782 1.860 -0.039 1.749 1.744 1.727 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.782 1.860 -0.039 1.744 1.749 1.727 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.772 1.861 -0.038 1.750 1.750 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
13 6.774 1.863 -0.040 1.746 1.746 1.716 -0.097 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
14 6.756 1.821 -0.023 1.736 1.736 1.721 -0.087 -0.087 -0.088
0.005 0.005 0.005 0.005 0.005
15 6.775 1.862 -0.040 1.747 1.747 1.716 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
16 6.774 1.863 -0.040 1.746 1.746 1.716 -0.096 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
21 6.775 1.862 -0.040 1.747 1.747 1.716 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
22 6.774 1.863 -0.040 1.746 1.746 1.716 -0.096 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
23 6.774 1.863 -0.040 1.746 1.746 1.716 -0.097 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
24 6.756 1.821 -0.023 1.736 1.736 1.721 -0.087 -0.087 -0.088
0.005 0.005 0.005 0.005 0.005
29 6.782 1.860 -0.039 1.744 1.749 1.727 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.772 1.861 -0.038 1.750 1.750 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
31 6.768 1.863 -0.039 1.741 1.741 1.716 -0.095 -0.095 -0.093
0.005 0.005 0.007 0.005 0.008
32 6.782 1.860 -0.039 1.749 1.744 1.727 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.774 1.863 -0.040 1.746 1.746 1.716 -0.096 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
38 6.775 1.862 -0.040 1.747 1.747 1.716 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
39 6.756 1.821 -0.023 1.736 1.736 1.721 -0.087 -0.087 -0.088
0.005 0.005 0.005 0.005 0.005
40 6.774 1.863 -0.040 1.746 1.746 1.716 -0.097 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
45 6.772 1.861 -0.038 1.750 1.750 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
46 6.782 1.860 -0.039 1.744 1.749 1.727 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.782 1.860 -0.039 1.749 1.744 1.727 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.768 1.863 -0.039 1.741 1.741 1.716 -0.095 -0.095 -0.093
0.005 0.005 0.007 0.005 0.008
53 6.782 1.860 -0.039 1.749 1.744 1.727 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.768 1.863 -0.039 1.741 1.741 1.716 -0.095 -0.095 -0.093
0.005 0.005 0.007 0.005 0.008
55 6.772 1.861 -0.038 1.750 1.750 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
56 6.782 1.860 -0.039 1.744 1.749 1.727 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.756 1.821 -0.023 1.736 1.736 1.721 -0.087 -0.087 -0.088
0.005 0.005 0.005 0.005 0.005
61 6.774 1.863 -0.040 1.746 1.746 1.716 -0.097 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
62 6.774 1.863 -0.040 1.746 1.746 1.716 -0.096 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
63 6.775 1.862 -0.040 1.747 1.747 1.716 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.255 0.488 0.158 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.225 0.225 0.238
2 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
3 11.240 0.479 0.162 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.237
4 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
9 11.238 0.486 0.158 1.975 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.006 0.221 0.215 0.235
10 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.240 0.479 0.162 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.237
12 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
17 11.235 0.477 0.163 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.231
18 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
19 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
20 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
25 11.225 0.456 0.172 1.975 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.234
26 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
28 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
33 11.238 0.486 0.158 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.005 0.008 0.005 0.215 0.221 0.235
34 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
35 11.240 0.479 0.162 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.237
36 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.234 0.475 0.161 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.237
42 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.240 0.479 0.162 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.237
44 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.225 0.456 0.172 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.234
50 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
51 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
52 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
59 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.128 0.537 0.029 0.212 0.212 0.229 0.093 0.093 0.091
0.131 0.123 0.122 0.131 0.125
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 89 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
0.00000078 0.00000166 0.00000305 2 1 Zn
0.24862035 0.24980179 -0.00319671 2 2 Zn
-0.00247743 0.25035808 0.25035800 2 3 Zn
0.24862113 -0.00319596 0.24980185 2 4 Zn
0.12530392 0.12574528 0.12574503 1 5 O
0.37484031 0.37467211 0.12357144 1 6 O
0.37484065 0.12357158 0.37467291 1 7 O
0.12661417 0.37521188 0.37521073 1 8 O
-0.00000171 -0.00000254 0.50000109 2 9 Zn
0.25383569 0.25049033 0.49605598 2 10 Zn
0.00247904 0.25035805 0.74964205 2 11 Zn
0.24861883 0.00319563 0.75019871 2 12 Zn
0.12769604 0.12802724 0.62273635 1 13 O
0.38995237 0.38613178 0.61386828 1 14 O
0.37725016 0.12763095 0.87236934 1 15 O
0.12769614 0.37726282 0.87197323 1 16 O
0.50000103 0.00000154 -0.00000336 2 17 Zn
0.75137929 0.24980156 0.00319671 2 18 Zn
0.49541205 0.24952165 0.24952215 2 19 Zn
0.75138014 0.00319534 0.24980137 2 20 Zn
0.62274978 0.12763065 0.12763042 1 21 O
0.87230424 0.37726216 0.12802673 1 22 O
0.87230411 0.12802715 0.37726280 1 23 O
0.61004785 0.38613168 0.38613106 1 24 O
0.50000062 0.00000394 0.49999882 2 25 Zn
0.74616535 0.25049083 0.50394409 2 26 Zn
0.50458819 0.24952202 0.75047766 2 27 Zn
0.75138084 -0.00319210 0.75019846 2 28 Zn
0.62515977 0.12357207 0.62532655 1 29 O
0.87338703 0.37521262 0.62478910 1 30 O
0.87469788 0.12574526 0.87425624 1 31 O
0.62515912 0.37467251 0.87642918 1 32 O
-0.00000181 0.50000099 -0.00000230 2 33 Zn
0.24861829 0.75019891 0.00319858 2 34 Zn
0.00247813 0.74964222 0.25035830 2 35 Zn
0.25383629 0.49605548 0.25048979 2 36 Zn
0.12769580 0.62273569 0.12802841 1 37 O
0.37725127 0.87237050 0.12763104 1 38 O
0.38995213 0.61387048 0.38612925 1 39 O
0.12769679 0.87197323 0.37726272 1 40 O
0.00000343 0.50000017 0.49999982 2 41 Zn
0.25383663 0.74951119 0.50394372 2 42 Zn
-0.00247292 0.74964244 0.74964218 2 43 Zn
0.25383648 0.50394414 0.74950991 2 44 Zn
0.12661467 0.62478934 0.62478743 1 45 O
0.37484115 0.87643104 0.62532660 1 46 O
0.37484056 0.62532680 0.87643124 1 47 O
0.12530293 0.87425645 0.87425698 1 48 O
0.50000070 0.49999727 0.00000269 2 49 Zn
0.75138266 0.75019924 -0.00319586 2 50 Zn
0.50458926 0.75047673 0.24952280 2 51 Zn
0.74616584 0.50394444 0.25049098 2 52 Zn
0.62516121 0.62532653 0.12357085 1 53 O
0.87469809 0.87425620 0.12574488 1 54 O
0.87338750 0.62478932 0.37521358 1 55 O
0.62516005 0.87642960 0.37467365 1 56 O
0.74616475 0.74951098 0.49605680 2 57 Zn
0.49541101 0.75047674 0.75047743 2 58 Zn
0.74616338 0.49605549 0.74950982 2 59 Zn
0.61004789 0.61387048 0.61387003 1 60 O
0.87230341 0.87197288 0.62273921 1 61 O
0.87230376 0.62273715 0.87197100 1 62 O
0.62274990 0.87237042 0.87236862 1 63 O
0.50000028 0.49999997 0.49999926 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7721 -60052.7656 -60052.7797 0.0177 -3.6533
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 -60052.7748 -60052.7682 -60052.7824 0.0042 -3.6541
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 -60052.7714 -60052.7682 -60052.7822 0.0062 -3.6537
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 -60052.7706 -60052.7692 -60052.7834 0.0013 -3.6534
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 -60052.7706 -60052.7693 -60052.7835 0.0012 -3.6534
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 -60052.7703 -60052.7698 -60052.7840 0.0003 -3.6534
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) = -60052.7698
siesta: Atomic forces (eV/Ang):
1 -0.000001 0.000134 0.000108
2 -0.080000 -0.022026 0.030002
3 -0.001248 0.011917 0.011934
4 -0.079911 0.029929 -0.022064
5 -0.045102 0.006928 0.006971
6 0.007438 -0.059205 -0.010916
7 0.007382 -0.010854 -0.059175
8 0.013317 -0.018499 -0.018395
9 -0.000080 -0.000097 0.000002
10 -0.044840 0.013175 -0.056337
11 0.001237 0.011917 -0.011935
12 -0.079711 -0.029617 0.021429
13 -0.027721 -0.011594 -0.034160
14 -0.057518 0.010845 -0.010834
15 -0.073656 -0.038194 0.038136
16 -0.027684 0.034201 0.011459
17 0.000086 -0.000027 -0.000107
18 0.080015 -0.022000 -0.029973
19 -0.014164 0.045115 0.044964
20 0.080024 -0.029903 -0.021980
21 0.073609 -0.038210 -0.038134
22 0.027698 0.034186 -0.011453
23 0.027713 -0.011536 0.034118
24 0.057543 0.010830 0.010838
25 0.000077 0.000072 -0.000028
26 0.044848 0.013239 0.056308
27 0.014066 0.045100 -0.045067
28 0.079757 0.029477 0.021560
29 -0.007369 -0.010828 0.059197
30 -0.013232 -0.018480 0.018384
31 0.045141 0.006965 -0.006909
32 -0.007441 -0.059209 0.010917
33 -0.000096 -0.000027 -0.000083
34 -0.080017 0.021981 -0.029945
35 0.001294 -0.011970 0.011949
36 -0.044853 -0.056276 0.013225
37 -0.027801 -0.034124 -0.011674
38 -0.073581 0.038155 -0.038283
39 -0.057476 -0.012379 0.012366
40 -0.027781 0.011494 0.034140
41 0.000101 0.000002 0.000004
42 -0.044767 -0.013216 0.056305
43 -0.001357 -0.011942 -0.011931
44 -0.044813 0.056377 -0.013113
45 0.013494 0.018404 0.018471
46 0.007417 0.010899 0.059227
47 0.007383 0.059196 0.010915
48 -0.045080 -0.006935 -0.006924
49 0.000140 -0.000007 0.000092
50 0.079796 0.021466 0.029541
51 0.014016 -0.044831 0.044880
52 0.044820 0.056325 0.013188
53 -0.007379 0.059231 -0.010914
54 0.045121 -0.006975 0.006964
55 -0.013353 0.018377 -0.018432
56 -0.007449 0.010938 -0.059205
57 0.044787 -0.013289 -0.056300
58 -0.013999 -0.044859 -0.044902
59 0.044891 -0.056265 -0.013237
60 0.057492 -0.012404 -0.012389
61 0.027811 0.011482 -0.033996
62 0.027817 -0.033994 0.011602
63 0.073721 0.038132 0.038222
64 0.000012 0.000251 0.000028
----------------------------------------
Tot 0.000582 -0.003032 -0.001348
----------------------------------------
Max 0.080024
Res 0.034500 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.080024 constrained
Stress-tensor-Voigt (kbar): 63.40 20.90 20.90 -0.00 -0.00 0.00
(Free)E + p*V (eV/cell) -60071.3148
Target enthalpy (eV/cell) -60052.7841
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 6.769 1.863 -0.039 1.742 1.742 1.716 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.783 1.860 -0.039 1.749 1.744 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.783 1.860 -0.039 1.744 1.749 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.773 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
13 6.773 1.863 -0.039 1.746 1.746 1.715 -0.097 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
14 6.755 1.821 -0.023 1.736 1.736 1.720 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
15 6.774 1.862 -0.039 1.746 1.746 1.716 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
16 6.773 1.863 -0.039 1.746 1.746 1.715 -0.096 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
21 6.774 1.862 -0.039 1.746 1.746 1.716 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
22 6.773 1.863 -0.039 1.746 1.746 1.715 -0.096 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
23 6.773 1.863 -0.039 1.746 1.746 1.715 -0.097 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
24 6.755 1.821 -0.023 1.736 1.736 1.720 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
29 6.783 1.860 -0.039 1.744 1.749 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.773 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
31 6.769 1.863 -0.039 1.742 1.742 1.716 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.783 1.860 -0.039 1.749 1.744 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.773 1.863 -0.039 1.746 1.746 1.715 -0.096 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
38 6.774 1.862 -0.039 1.746 1.746 1.716 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
39 6.755 1.821 -0.023 1.736 1.736 1.720 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
40 6.773 1.863 -0.039 1.746 1.746 1.715 -0.097 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
45 6.773 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
46 6.783 1.860 -0.039 1.744 1.749 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.783 1.860 -0.039 1.749 1.744 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.769 1.863 -0.039 1.742 1.742 1.716 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.783 1.860 -0.039 1.749 1.744 1.728 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.769 1.863 -0.039 1.742 1.742 1.716 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.773 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
56 6.783 1.860 -0.039 1.744 1.749 1.728 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.755 1.821 -0.023 1.736 1.736 1.720 -0.086 -0.086 -0.088
0.005 0.005 0.005 0.005 0.005
61 6.773 1.863 -0.039 1.746 1.746 1.715 -0.097 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
62 6.773 1.863 -0.039 1.746 1.746 1.715 -0.096 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
63 6.774 1.862 -0.039 1.746 1.746 1.716 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.253 0.487 0.159 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.224 0.224 0.237
2 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
3 11.238 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.237
4 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
9 11.239 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.006 0.221 0.216 0.235
10 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.238 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.237
12 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
17 11.238 0.479 0.162 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.231
18 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
19 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
20 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
25 11.223 0.454 0.172 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.221 0.234
26 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
28 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
33 11.239 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.005 0.008 0.005 0.216 0.221 0.235
34 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
35 11.238 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.237
36 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.231 0.471 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.237
42 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.238 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.237
44 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.223 0.454 0.172 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.223 0.234
50 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
51 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
52 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.221 0.221 0.231
59 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.132 0.540 0.029 0.212 0.212 0.231 0.093 0.093 0.091
0.131 0.123 0.122 0.131 0.125
mulliken: Qtot = 567.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0133
* Maximum dynamic memory allocated = 89 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
0.00000074 0.00000322 0.00000464 2 1 Zn
0.24751299 0.24960120 -0.00349191 2 2 Zn
-0.00307507 0.25055925 0.25055922 2 3 Zn
0.24751481 -0.00349235 0.24960074 2 4 Zn
0.12484624 0.12577622 0.12577635 1 5 O
0.37489565 0.37370871 0.12322762 1 6 O
0.37489560 0.12322846 0.37371007 1 7 O
0.12704993 0.37499433 0.37499377 1 8 O
-0.00000275 -0.00000412 0.50000128 2 9 Zn
0.25363557 0.25047985 0.49557804 2 10 Zn
0.00307688 0.25055918 0.74944082 2 11 Zn
0.24751390 0.00349443 0.75039330 2 12 Zn
0.12764381 0.12808993 0.62201051 1 13 O
0.38933091 0.38641600 0.61358445 1 14 O
0.37665196 0.12726105 0.87273900 1 15 O
0.12764428 0.37798860 0.87190945 1 16 O
0.50000208 0.00000126 -0.00000520 2 17 Zn
0.75248672 0.24960121 0.00349216 2 18 Zn
0.49555605 0.24970872 0.24970788 2 19 Zn
0.75248782 0.00349111 0.24960092 2 20 Zn
0.62334747 0.12726063 0.12726064 1 21 O
0.87235654 0.37798760 0.12809059 1 22 O
0.87235644 0.12809034 0.37798775 1 23 O
0.61066971 0.38641586 0.38641510 1 24 O
0.50000153 0.00000514 0.49999831 2 25 Zn
0.74636515 0.25048098 0.50442199 2 26 Zn
0.50444339 0.24970893 0.75029089 2 27 Zn
0.75248649 -0.00349301 0.75039463 2 28 Zn
0.62510505 0.12322952 0.62628932 1 29 O
0.87295233 0.37499550 0.62500599 1 30 O
0.87515631 0.12577666 0.87422595 1 31 O
0.62510360 0.37370903 0.87677307 1 32 O
-0.00000307 0.50000075 -0.00000360 2 33 Zn
0.24751057 0.75039948 0.00349443 2 34 Zn
0.00307627 0.74944060 0.25055984 2 35 Zn
0.25363522 0.49557746 0.25047931 2 36 Zn
0.12764277 0.62201012 0.12809053 1 37 O
0.37665391 0.87274018 0.12726061 1 38 O
0.38933028 0.61356965 0.38643037 1 39 O
0.12764419 0.87190984 0.37798784 1 40 O
0.00000520 0.50000035 0.50000001 2 41 Zn
0.25363664 0.74952213 0.50442234 2 42 Zn
-0.00307065 0.74944120 0.74944092 2 43 Zn
0.25363702 0.50442308 0.74952156 2 44 Zn
0.12705201 0.62500625 0.62500453 1 45 O
0.37489820 0.87677428 0.62629055 1 46 O
0.37489684 0.62629050 0.87677470 1 47 O
0.12484505 0.87422575 0.87422664 1 48 O
0.50000229 0.49999737 0.00000407 2 49 Zn
0.75248860 0.75039454 -0.00349567 2 50 Zn
0.50444849 0.75029533 0.24970439 2 51 Zn
0.74636502 0.50442300 0.25047976 2 52 Zn
0.62510565 0.62629029 0.12322815 1 53 O
0.87515661 0.87422524 0.12577603 1 54 O
0.87295205 0.62500617 0.37499713 1 55 O
0.62510302 0.87677279 0.37370996 1 56 O
0.74636512 0.74952116 0.49557831 2 57 Zn
0.49555187 0.75029506 0.75029562 2 58 Zn
0.74636490 0.49557751 0.74952011 2 59 Zn
0.61066998 0.61356923 0.61356876 1 60 O
0.87235629 0.87190920 0.62201591 1 61 O
0.87235685 0.62201347 0.87190802 1 62 O
0.62334905 0.87273976 0.87273814 1 63 O
0.50000053 0.50000132 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7872 -60052.7831 -60052.7973 0.0072 -3.6524
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 -60052.7928 -60052.7796 -60052.7942 0.0055 -3.6558
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 -60052.7848 -60052.7832 -60052.7972 0.0019 -3.6539
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 -60052.7841 -60052.7832 -60052.7975 0.0012 -3.6532
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 -60052.7843 -60052.7830 -60052.7974 0.0015 -3.6531
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 -60052.7840 -60052.7834 -60052.7979 0.0004 -3.6531
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) = -60052.7834
siesta: Atomic forces (eV/Ang):
1 0.000032 0.000195 0.000115
2 -0.047973 0.004820 0.034281
3 0.019770 -0.002463 -0.002427
4 -0.047937 0.034386 0.004861
5 -0.092513 0.021452 0.021522
6 -0.020690 0.025651 -0.015216
7 -0.020675 -0.015243 0.025456
8 -0.088361 0.008447 0.008533
9 -0.000164 -0.000132 -0.000034
10 0.056393 -0.017655 -0.034082
11 -0.019852 -0.002508 0.002477
12 -0.048046 -0.034492 -0.004071
13 -0.042902 0.001249 -0.009123
14 -0.006945 -0.010099 0.010032
15 -0.071401 0.011506 -0.011603
16 -0.042747 0.009079 -0.001220
17 0.000183 0.000224 -0.000196
18 0.048003 0.004717 -0.034332
19 0.020431 -0.026817 -0.026601
20 0.047967 -0.034246 0.004749
21 0.071402 0.011461 0.011534
22 0.042706 0.009141 0.001220
23 0.042776 0.001195 0.009130
24 0.006927 -0.010082 -0.010074
25 0.000162 0.000304 -0.000103
26 -0.056302 -0.017673 0.034005
27 -0.020374 -0.026713 0.026801
28 0.048086 0.034705 -0.004144
29 0.020674 -0.015254 -0.025440
30 0.088377 0.008446 -0.008558
31 0.092478 0.021376 -0.021623
32 0.020701 0.025653 0.015146
33 -0.000148 -0.000129 -0.000132
34 -0.047957 -0.004846 -0.034394
35 -0.019843 0.002435 -0.002532
36 0.056500 -0.034091 -0.017667
37 -0.042732 -0.009029 0.001239
38 -0.071309 -0.011579 0.011394
39 -0.007244 0.012746 -0.012821
40 -0.042697 -0.001300 0.009115
41 0.000334 0.000001 0.000020
42 0.056543 0.017525 0.034019
43 0.019694 0.002529 0.002579
44 0.056415 0.033958 0.017645
45 -0.088359 -0.008454 -0.008359
46 -0.020575 0.015205 -0.025714
47 -0.020539 -0.025544 0.015322
48 -0.092418 -0.021340 -0.021649
49 0.000109 -0.000154 0.000138
50 0.048092 -0.004108 0.034624
51 -0.021158 0.025973 -0.025905
52 -0.056221 0.033940 -0.017523
53 0.020664 -0.025510 -0.015283
54 0.092419 -0.021675 0.021436
55 0.088348 -0.008536 0.008378
56 0.020751 0.015227 0.025636
57 -0.056494 0.017499 -0.034132
58 0.021089 0.025894 0.025933
59 -0.056511 -0.034189 0.017611
60 0.007275 0.012776 0.012831
61 0.042813 -0.001468 -0.009270
62 0.042744 -0.009141 -0.001399
63 0.071469 -0.011754 -0.011629
64 -0.000037 -0.001655 -0.000002
----------------------------------------
Tot 0.001204 0.001834 0.000523
----------------------------------------
Max 0.092513
Res 0.031659 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.092513 constrained
Stress-tensor-Voigt (kbar): 63.09 20.60 20.59 0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60071.1669
Target enthalpy (eV/cell) -60052.7979
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 6.770 1.863 -0.039 1.742 1.742 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.781 1.861 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.781 1.861 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.774 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
13 6.774 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
14 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.773 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
16 6.774 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
21 6.773 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
22 6.774 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
23 6.774 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
24 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.781 1.861 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.774 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
31 6.770 1.863 -0.039 1.742 1.742 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.781 1.861 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.774 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
38 6.773 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
39 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.774 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
45 6.774 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
46 6.781 1.861 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.781 1.861 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.770 1.863 -0.039 1.742 1.742 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.781 1.861 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.770 1.863 -0.039 1.742 1.742 1.718 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.774 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
56 6.781 1.861 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.774 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
62 6.774 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
63 6.773 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.253 0.485 0.160 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.225 0.225 0.237
2 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
3 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
9 11.236 0.481 0.161 1.975 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.006 0.222 0.216 0.235
10 11.222 0.458 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
17 11.235 0.477 0.162 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.231
18 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
19 11.217 0.448 0.182 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
20 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
25 11.226 0.458 0.170 1.975 1.975 1.984 1.974 1.983 0.007
0.006 0.004 0.007 0.005 0.222 0.221 0.234
26 11.222 0.458 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.217 0.448 0.182 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
28 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
33 11.236 0.481 0.161 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.005 0.008 0.005 0.216 0.222 0.235
34 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
35 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.222 0.458 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.235 0.477 0.161 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.237
42 11.222 0.458 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.222 0.458 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.226 0.458 0.170 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.222 0.234
50 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
51 11.217 0.448 0.182 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
52 11.222 0.458 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.222 0.458 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.217 0.448 0.182 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
59 11.222 0.458 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.135 0.541 0.029 0.213 0.213 0.230 0.093 0.093 0.091
0.131 0.123 0.122 0.131 0.125
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 90 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
0.00000066 0.00000571 0.00000720 2 1 Zn
0.24574120 0.24928024 -0.00396423 2 2 Zn
-0.00403130 0.25088113 0.25088119 2 3 Zn
0.24574469 -0.00396656 0.24927897 2 4 Zn
0.12411394 0.12582573 0.12582647 1 5 O
0.37498419 0.37216728 0.12267752 1 6 O
0.37498351 0.12267947 0.37216954 1 7 O
0.12774715 0.37464625 0.37464663 1 8 O
-0.00000441 -0.00000664 0.50000158 2 9 Zn
0.25331538 0.25046307 0.49481334 2 10 Zn
0.00403343 0.25088100 0.74911887 2 11 Zn
0.24574601 0.00397249 0.75070463 2 12 Zn
0.12756025 0.12819021 0.62084918 1 13 O
0.38833658 0.38687076 0.61313031 1 14 O
0.37569485 0.12666921 0.87333048 1 15 O
0.12756130 0.37914985 0.87180741 1 16 O
0.50000377 0.00000081 -0.00000815 2 17 Zn
0.75425861 0.24928064 0.00396489 2 18 Zn
0.49578646 0.25000803 0.25000504 2 19 Zn
0.75426011 0.00396433 0.24928020 2 20 Zn
0.62430376 0.12666860 0.12666899 1 21 O
0.87244024 0.37914831 0.12819277 1 22 O
0.87244016 0.12819143 0.37914768 1 23 O
0.61166469 0.38687056 0.38686955 1 24 O
0.50000300 0.00000706 0.49999750 2 25 Zn
0.74668484 0.25046523 0.50518663 2 26 Zn
0.50421170 0.25000797 0.74999204 2 27 Zn
0.75425554 -0.00397448 0.75070851 2 28 Zn
0.62501750 0.12268143 0.62782975 1 29 O
0.87225682 0.37464811 0.62535301 1 30 O
0.87588980 0.12582690 0.87417748 1 31 O
0.62501477 0.37216747 0.87732328 1 32 O
-0.00000508 0.50000036 -0.00000568 2 33 Zn
0.24573821 0.75072038 0.00396778 2 34 Zn
0.00403330 0.74911801 0.25088229 2 35 Zn
0.25331350 0.49481261 0.25046254 2 36 Zn
0.12755791 0.62084922 0.12818992 1 37 O
0.37569813 0.87333167 0.12666791 1 38 O
0.38833534 0.61308832 0.38691217 1 39 O
0.12756004 0.87180841 0.37914803 1 40 O
0.00000803 0.50000066 0.50000032 2 41 Zn
0.25331665 0.74953962 0.50518813 2 42 Zn
-0.00402704 0.74911923 0.74911892 2 43 Zn
0.25331788 0.50518940 0.74954019 2 44 Zn
0.12775174 0.62535330 0.62535191 1 45 O
0.37498948 0.87732347 0.62783286 1 46 O
0.37498689 0.62783241 0.87732425 1 47 O
0.12411243 0.87417663 0.87417811 1 48 O
0.50000483 0.49999753 0.00000626 2 49 Zn
0.75425809 0.75070704 -0.00397535 2 50 Zn
0.50422326 0.75000508 0.24999493 2 51 Zn
0.74668369 0.50518869 0.25046181 2 52 Zn
0.62501675 0.62783230 0.12267982 1 53 O
0.87589024 0.87417569 0.12582587 1 54 O
0.87225533 0.62535313 0.37465082 1 55 O
0.62501176 0.87732189 0.37216807 1 56 O
0.74668570 0.74953744 0.49481273 2 57 Zn
0.49577725 0.75000437 0.75000474 2 58 Zn
0.74668733 0.49481275 0.74953657 2 59 Zn
0.61166534 0.61308723 0.61308674 1 60 O
0.87244090 0.87180732 0.62085865 1 61 O
0.87244179 0.62085559 0.87180726 1 62 O
0.62430770 0.87333070 0.87332936 1 63 O
0.50000094 0.50000349 0.49999949 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7589 -60052.7619 -60052.7764 0.0165 -3.6532
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 -60052.7703 -60052.7388 -60052.7538 0.0088 -3.6583
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 -60052.7526 -60052.7537 -60052.7679 0.0070 -3.6555
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 -60052.7508 -60052.7512 -60052.7658 0.0037 -3.6542
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 -60052.7514 -60052.7488 -60052.7635 0.0027 -3.6539
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 -60052.7505 -60052.7488 -60052.7636 0.0006 -3.6541
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 -60052.7505 -60052.7488 -60052.7636 0.0006 -3.6541
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 -60052.7505 -60052.7495 -60052.7643 0.0002 -3.6543
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) = -60052.7495
siesta: Atomic forces (eV/Ang):
1 -0.000034 0.000235 0.000163
2 0.192375 0.028736 0.053744
3 0.151450 -0.031723 -0.031644
4 0.192019 0.054138 0.028933
5 -0.168586 0.044895 0.045018
6 -0.070611 0.185783 -0.011499
7 -0.070389 -0.011576 0.185291
8 -0.263786 0.046602 0.046650
9 -0.000326 -0.000159 -0.000138
10 0.208524 -0.081443 0.008585
11 -0.151671 -0.031858 0.031791
12 0.191592 -0.054606 -0.026782
13 -0.068676 0.020851 0.035698
14 0.078576 -0.050320 0.050104
15 -0.076416 0.087606 -0.087759
16 -0.068385 -0.035981 -0.020587
17 0.000363 0.000566 -0.000411
18 -0.192324 0.028474 -0.053917
19 0.063155 -0.113980 -0.113547
20 -0.193981 -0.051692 0.030418
21 0.076536 0.087558 0.087634
22 0.068238 -0.035783 0.020542
23 0.068302 0.020567 -0.035775
24 -0.078629 -0.050305 -0.050239
25 0.000224 0.000629 -0.000261
26 -0.208286 -0.081322 -0.008935
27 -0.062878 -0.113725 0.113898
28 -0.191777 0.055472 -0.027191
29 0.070369 -0.011690 -0.185260
30 0.263708 0.046602 -0.046701
31 0.168063 0.044530 -0.045637
32 0.070776 0.185819 0.011374
33 -0.000221 -0.000275 -0.000226
34 0.192597 -0.028684 -0.054232
35 -0.151861 0.031713 -0.032013
36 0.208670 0.008455 -0.081533
37 -0.068120 0.035930 0.020900
38 -0.076403 -0.087970 0.087771
39 0.077703 0.054201 -0.054252
40 -0.067954 -0.020760 -0.035864
41 0.000715 -0.000000 0.000023
42 0.208708 0.081302 -0.008655
43 0.151723 0.031859 0.031948
44 0.208588 -0.008933 0.081307
45 -0.264022 -0.046567 -0.046393
46 -0.070468 0.011539 -0.186102
47 -0.070318 -0.185629 0.011777
48 -0.168207 -0.044649 -0.045567
49 0.000182 -0.000378 0.000296
50 -0.191947 -0.026936 0.055169
51 -0.065158 0.112122 -0.112035
52 -0.208033 -0.008907 -0.081047
53 0.070499 -0.185515 -0.011734
54 0.167945 -0.045583 0.044690
55 0.263648 -0.046694 0.046343
56 0.070947 0.011531 0.185845
57 -0.208593 0.081335 0.008400
58 0.064939 0.111931 0.112139
59 -0.208805 0.008196 0.081464
60 -0.077527 0.054243 0.054441
61 0.068226 -0.021119 0.035128
62 0.068222 0.035324 -0.021139
63 0.076367 -0.088164 -0.087920
64 -0.000117 -0.004627 -0.000046
----------------------------------------
Tot -0.000561 0.001192 0.002439
----------------------------------------
Max 0.264022
Res 0.098682 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.264022 constrained
Stress-tensor-Voigt (kbar): 62.98 20.53 20.53 0.01 -0.00 -0.00
(Free)E + p*V (eV/cell) -60071.0909
Target enthalpy (eV/cell) -60052.7643
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 6.772 1.863 -0.039 1.741 1.741 1.722 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.779 1.861 -0.039 1.750 1.742 1.723 -0.097 -0.096 -0.095
0.005 0.005 0.008 0.005 0.008
7 6.779 1.861 -0.039 1.742 1.750 1.723 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
8 6.775 1.861 -0.039 1.751 1.751 1.708 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
13 6.777 1.863 -0.040 1.747 1.745 1.720 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
14 6.752 1.822 -0.022 1.734 1.734 1.718 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.770 1.862 -0.039 1.746 1.746 1.710 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
16 6.777 1.863 -0.040 1.745 1.747 1.720 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
21 6.770 1.862 -0.039 1.746 1.746 1.710 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
22 6.777 1.863 -0.040 1.745 1.747 1.720 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
23 6.777 1.863 -0.040 1.747 1.745 1.720 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
24 6.752 1.822 -0.022 1.734 1.734 1.718 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.779 1.861 -0.039 1.742 1.750 1.723 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
30 6.775 1.861 -0.039 1.751 1.751 1.708 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
31 6.772 1.863 -0.039 1.741 1.741 1.722 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.779 1.861 -0.039 1.750 1.742 1.723 -0.097 -0.096 -0.095
0.005 0.005 0.008 0.005 0.008
37 6.777 1.863 -0.040 1.745 1.747 1.720 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
38 6.770 1.862 -0.039 1.746 1.746 1.710 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
39 6.753 1.822 -0.022 1.734 1.734 1.718 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.777 1.863 -0.040 1.747 1.745 1.720 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
45 6.775 1.861 -0.039 1.751 1.751 1.708 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
46 6.779 1.861 -0.039 1.742 1.750 1.723 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
47 6.779 1.861 -0.039 1.750 1.742 1.723 -0.097 -0.096 -0.095
0.005 0.005 0.008 0.005 0.008
48 6.772 1.863 -0.039 1.741 1.741 1.722 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.779 1.861 -0.039 1.750 1.742 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
54 6.772 1.863 -0.039 1.741 1.741 1.722 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.775 1.861 -0.039 1.751 1.751 1.708 -0.097 -0.097 -0.094
0.005 0.005 0.007 0.005 0.008
56 6.779 1.861 -0.039 1.742 1.750 1.723 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
60 6.753 1.822 -0.022 1.734 1.734 1.718 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.777 1.863 -0.040 1.747 1.745 1.720 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
62 6.777 1.863 -0.040 1.745 1.747 1.720 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
63 6.770 1.862 -0.039 1.746 1.746 1.710 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.253 0.480 0.163 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.227 0.227 0.237
2 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.224 0.235
3 11.241 0.479 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.236
4 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.222 0.235
9 11.231 0.473 0.165 1.974 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.006 0.222 0.215 0.235
10 11.221 0.456 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.241 0.479 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.236
12 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.222 0.235
17 11.231 0.475 0.162 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.232
18 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.224 0.235
19 11.218 0.451 0.180 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
20 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.222 0.235
25 11.230 0.465 0.167 1.975 1.975 1.984 1.974 1.983 0.007
0.006 0.005 0.007 0.005 0.222 0.222 0.234
26 11.221 0.456 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.218 0.451 0.180 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
28 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.222 0.235
33 11.231 0.473 0.165 1.975 1.976 1.984 1.974 1.982 0.007
0.006 0.005 0.008 0.005 0.215 0.222 0.235
34 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.224 0.235
35 11.241 0.479 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.236
36 11.221 0.456 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.242 0.487 0.157 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.237
42 11.221 0.456 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.241 0.479 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.236
44 11.221 0.456 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.230 0.465 0.167 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.234
50 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.224 0.235
51 11.218 0.451 0.180 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
52 11.221 0.456 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.221 0.456 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.218 0.451 0.180 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
59 11.221 0.456 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.140 0.543 0.029 0.214 0.214 0.229 0.092 0.092 0.093
0.132 0.122 0.122 0.132 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 90 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
0.00000073 0.00000339 0.00000482 2 1 Zn
0.24739113 0.24957912 -0.00352439 2 2 Zn
-0.00314084 0.25058139 0.25058137 2 3 Zn
0.24739307 -0.00352496 0.24957861 2 4 Zn
0.12479587 0.12577963 0.12577980 1 5 O
0.37490174 0.37360270 0.12318979 1 6 O
0.37490164 0.12319071 0.37360412 1 7 O
0.12709788 0.37497039 0.37496989 1 8 O
-0.00000286 -0.00000429 0.50000130 2 9 Zn
0.25361355 0.25047869 0.49552545 2 10 Zn
0.00314267 0.25058132 0.74941868 2 11 Zn
0.24739231 0.00352731 0.75041471 2 12 Zn
0.12763807 0.12809682 0.62193064 1 13 O
0.38926253 0.38644728 0.61355321 1 14 O
0.37658614 0.12722035 0.87277968 1 15 O
0.12763857 0.37806846 0.87190243 1 16 O
0.50000220 0.00000123 -0.00000541 2 17 Zn
0.75260858 0.24957916 0.00352468 2 18 Zn
0.49557190 0.24972930 0.24972831 2 19 Zn
0.75260971 0.00352365 0.24957886 2 20 Zn
0.62341324 0.12721991 0.12721995 1 21 O
0.87236230 0.37806743 0.12809762 1 22 O
0.87236220 0.12809729 0.37806753 1 23 O
0.61073814 0.38644713 0.38644635 1 24 O
0.50000163 0.00000527 0.49999826 2 25 Zn
0.74638714 0.25047990 0.50447458 2 26 Zn
0.50442745 0.24972949 0.75027033 2 27 Zn
0.75260816 -0.00352613 0.75041622 2 28 Zn
0.62509903 0.12319182 0.62639526 1 29 O
0.87290450 0.37497161 0.62502986 1 30 O
0.87520676 0.12578012 0.87422262 1 31 O
0.62509749 0.37360301 0.87681091 1 32 O
-0.00000321 0.50000072 -0.00000374 2 33 Zn
0.24738867 0.75042155 0.00352698 2 34 Zn
0.00314209 0.74941842 0.25058201 2 35 Zn
0.25361309 0.49552485 0.25047815 2 36 Zn
0.12763693 0.62193028 0.12809736 1 37 O
0.37658817 0.87278086 0.12721985 1 38 O
0.38926186 0.61353655 0.38646351 1 39 O
0.12763841 0.87190286 0.37806763 1 40 O
0.00000539 0.50000038 0.50000003 2 41 Zn
0.25361463 0.74952333 0.50447501 2 42 Zn
-0.00313643 0.74941906 0.74941878 2 43 Zn
0.25361507 0.50447579 0.74952284 2 44 Zn
0.12710013 0.62503011 0.62502842 1 45 O
0.37490448 0.87681205 0.62639662 1 46 O
0.37490303 0.62639654 0.87681250 1 47 O
0.12479466 0.87422237 0.87422331 1 48 O
0.50000246 0.49999738 0.00000422 2 49 Zn
0.75261029 0.75041603 -0.00352866 2 50 Zn
0.50443300 0.75027536 0.24972437 2 51 Zn
0.74638693 0.50447566 0.25047852 2 52 Zn
0.62509954 0.62639634 0.12319044 1 53 O
0.87520707 0.87422183 0.12577946 1 54 O
0.87290413 0.62503003 0.37497332 1 55 O
0.62509674 0.87681055 0.37360392 1 56 O
0.74638717 0.74952228 0.49552566 2 57 Zn
0.49556737 0.75027507 0.75027562 2 58 Zn
0.74638707 0.49552491 0.74952124 2 59 Zn
0.61073844 0.61353608 0.61353561 1 60 O
0.87236211 0.87190220 0.62193632 1 61 O
0.87236269 0.62193384 0.87190109 1 62 O
0.62341499 0.87278040 0.87277880 1 63 O
0.50000056 0.50000147 0.49999936 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7922 -60052.7652 -60052.7800 0.0191 -3.6549
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 -60052.8010 -60052.7745 -60052.7886 0.0081 -3.6507
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 -60052.7880 -60052.7756 -60052.7905 0.0063 -3.6517
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 -60052.7852 -60052.7794 -60052.7941 0.0030 -3.6531
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 -60052.7854 -60052.7800 -60052.7946 0.0029 -3.6535
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 -60052.7846 -60052.7822 -60052.7967 0.0005 -3.6533
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 -60052.7846 -60052.7822 -60052.7966 0.0006 -3.6533
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 -60052.7844 -60052.7832 -60052.7977 0.0002 -3.6531
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) = -60052.7835
siesta: Atomic forces (eV/Ang):
1 0.000020 0.000176 0.000099
2 -0.032815 0.008082 0.033700
3 0.032122 -0.010082 -0.010038
4 -0.032997 0.033943 0.008216
5 -0.098050 0.023742 0.023817
6 -0.027213 0.036551 -0.014652
7 -0.027162 -0.014660 0.036358
8 -0.102619 0.010349 0.010458
9 -0.000166 -0.000138 -0.000041
10 0.067511 -0.021372 -0.032609
11 -0.032231 -0.010131 0.010100
12 -0.033057 -0.034056 -0.007317
13 -0.046468 0.001856 -0.006151
14 -0.000613 -0.013891 0.013796
15 -0.070939 0.016317 -0.016420
16 -0.046328 0.006099 -0.001813
17 0.000192 0.000236 -0.000214
18 0.032889 0.008011 -0.033760
19 0.026734 -0.032912 -0.032754
20 0.032804 -0.033679 0.008005
21 0.070975 0.016242 0.016306
22 0.046288 0.006147 0.001791
23 0.046326 0.001766 0.006104
24 0.000585 -0.013916 -0.013881
25 0.000174 0.000299 -0.000123
26 -0.067385 -0.021387 0.032547
27 -0.026642 -0.032804 0.032895
28 0.032956 0.034188 -0.007373
29 0.027160 -0.014704 -0.036348
30 0.102636 0.010356 -0.010474
31 0.097965 0.023517 -0.023924
32 0.027223 0.036580 0.014665
33 -0.000149 -0.000132 -0.000144
34 -0.032776 -0.008107 -0.033845
35 -0.032222 0.010037 -0.010179
36 0.067613 -0.032629 -0.021365
37 -0.046176 -0.005937 0.001918
38 -0.070936 -0.016462 0.016287
39 -0.000989 0.015729 -0.015831
40 -0.046199 -0.001832 0.006092
41 0.000356 0.000007 0.000023
42 0.067595 0.021241 0.032579
43 0.032149 0.010124 0.010167
44 0.067508 0.032483 0.021339
45 -0.102622 -0.010377 -0.010276
46 -0.027080 0.014734 -0.036656
47 -0.027046 -0.036472 0.014856
48 -0.097976 -0.023558 -0.023935
49 0.000117 -0.000160 0.000141
50 0.032943 -0.007323 0.034081
51 -0.027486 0.032160 -0.032095
52 -0.067303 0.032456 -0.021202
53 0.027192 -0.036410 -0.014728
54 0.097888 -0.023988 0.023574
55 0.102564 -0.010444 0.010188
56 0.027304 0.014695 0.036553
57 -0.067574 0.021228 -0.032674
58 0.027399 0.032073 0.032125
59 -0.067632 -0.032733 0.021299
60 0.001043 0.015762 0.015856
61 0.046318 -0.002048 -0.006306
62 0.046321 -0.006178 -0.002010
63 0.070955 -0.016580 -0.016388
64 -0.000041 -0.001843 -0.000002
----------------------------------------
Tot 0.000930 0.000242 0.000408
----------------------------------------
Max 0.102636
Res 0.034534 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.102636 constrained
Stress-tensor-Voigt (kbar): 63.07 20.58 20.58 0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60071.1569
Target enthalpy (eV/cell) -60052.7979
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 6.770 1.863 -0.039 1.742 1.742 1.719 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.781 1.860 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.781 1.860 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.774 1.861 -0.038 1.751 1.751 1.708 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
13 6.775 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
14 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.772 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
16 6.775 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
21 6.772 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
22 6.775 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
23 6.775 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
24 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.781 1.860 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.774 1.861 -0.038 1.751 1.751 1.708 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
31 6.770 1.863 -0.039 1.742 1.742 1.719 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.781 1.860 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.775 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
38 6.772 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
39 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.775 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
45 6.774 1.861 -0.038 1.751 1.751 1.708 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
46 6.781 1.860 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.781 1.860 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.770 1.863 -0.039 1.742 1.742 1.719 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.781 1.860 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.770 1.863 -0.039 1.742 1.742 1.719 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.774 1.861 -0.038 1.751 1.751 1.708 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
56 6.781 1.860 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.775 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
62 6.775 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
63 6.772 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.253 0.484 0.160 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.225 0.225 0.237
2 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
3 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
9 11.236 0.481 0.161 1.975 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.006 0.222 0.216 0.235
10 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
17 11.234 0.477 0.162 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.231
18 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
19 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
20 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
25 11.226 0.459 0.170 1.975 1.975 1.984 1.974 1.983 0.007
0.006 0.004 0.007 0.005 0.222 0.221 0.234
26 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
28 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
33 11.236 0.481 0.161 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.005 0.008 0.005 0.216 0.222 0.235
34 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
35 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.235 0.478 0.160 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.237
42 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.226 0.459 0.170 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.222 0.234
50 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
51 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
52 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
59 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.135 0.541 0.029 0.213 0.213 0.230 0.093 0.093 0.092
0.131 0.123 0.122 0.131 0.125
mulliken: Qtot = 567.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0148
* Maximum dynamic memory allocated = 91 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
0.00000087 0.00000635 0.00000708 2 1 Zn
0.24618961 0.24948982 -0.00344902 2 2 Zn
-0.00335577 0.25065220 0.25065264 2 3 Zn
0.24619083 -0.00344827 0.24949016 2 4 Zn
0.12356426 0.12603036 0.12603155 1 5 O
0.37471077 0.37315236 0.12276644 1 6 O
0.37471079 0.12276785 0.37315242 1 7 O
0.12656560 0.37488857 0.37488959 1 8 O
-0.00000516 -0.00000691 0.50000106 2 9 Zn
0.25403533 0.25026736 0.49482087 2 10 Zn
0.00335682 0.25065163 0.74934800 2 11 Zn
0.24619070 0.00345154 0.75050629 2 12 Zn
0.12719061 0.12816627 0.62127189 1 13 O
0.38874311 0.38655067 0.61344924 1 14 O
0.37547415 0.12706909 0.87292978 1 15 O
0.12719263 0.37872668 0.87183248 1 16 O
0.50000474 0.00000324 -0.00000896 2 17 Zn
0.75381080 0.24948939 0.00344895 2 18 Zn
0.49592360 0.24957196 0.24957136 2 19 Zn
0.75381140 0.00344895 0.24948896 2 20 Zn
0.62452511 0.12706784 0.12706868 1 21 O
0.87280826 0.37872583 0.12816743 1 22 O
0.87280850 0.12816630 0.37872511 1 23 O
0.61125765 0.38655026 0.38654968 1 24 O
0.50000390 0.00000910 0.49999667 2 25 Zn
0.74596620 0.25026895 0.50517854 2 26 Zn
0.50407590 0.24957304 0.75042775 2 27 Zn
0.75380948 -0.00345086 0.75050858 2 28 Zn
0.62529004 0.12276902 0.62684702 1 29 O
0.87343781 0.37489020 0.62510995 1 30 O
0.87643824 0.12602910 0.87397069 1 31 O
0.62528839 0.37315287 0.87723444 1 32 O
-0.00000554 0.49999927 -0.00000618 2 33 Zn
0.24618720 0.75051058 0.00345077 2 34 Zn
0.00335657 0.74934681 0.25065220 2 35 Zn
0.25403497 0.49482001 0.25026689 2 36 Zn
0.12719134 0.62127378 0.12816694 1 37 O
0.37547690 0.87293056 0.12706786 1 38 O
0.38873886 0.61343684 0.38656248 1 39 O
0.12719298 0.87183305 0.37872523 1 40 O
0.00000996 0.50000060 0.50000041 2 41 Zn
0.25403725 0.74973380 0.50517987 2 42 Zn
-0.00335121 0.74934860 0.74934871 2 43 Zn
0.25403737 0.50518001 0.74973482 2 44 Zn
0.12656912 0.62511115 0.62511057 1 45 O
0.37471609 0.87723571 0.62684642 1 46 O
0.37471430 0.62684789 0.87723749 1 47 O
0.12356353 0.87397359 0.87397124 1 48 O
0.50000479 0.49999594 0.00000669 2 49 Zn
0.75381174 0.75050815 -0.00345348 2 50 Zn
0.50407743 0.75043026 0.24957024 2 51 Zn
0.74596618 0.50517930 0.25026819 2 52 Zn
0.62529014 0.62684832 0.12276728 1 53 O
0.87643795 0.87396875 0.12602878 1 54 O
0.87343619 0.62511038 0.37489087 1 55 O
0.62528710 0.87723379 0.37315335 1 56 O
0.74596504 0.74973200 0.49482001 2 57 Zn
0.49592226 0.75042891 0.75042986 2 58 Zn
0.74596539 0.49481913 0.74973172 2 59 Zn
0.61126213 0.61343635 0.61343675 1 60 O
0.87280881 0.87183011 0.62127821 1 61 O
0.87280958 0.62127662 0.87182994 1 62 O
0.62452790 0.87292871 0.87292907 1 63 O
0.50000041 0.49998511 0.49999941 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7985 -60052.7778 -60052.7923 0.0075 -3.6532
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 -60052.8305 -60052.7755 -60052.7898 0.0105 -3.6572
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 -60052.7919 -60052.7820 -60052.7967 0.0040 -3.6536
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 -60052.7914 -60052.7837 -60052.7980 0.0027 -3.6534
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 -60052.7916 -60052.7873 -60052.8016 0.0010 -3.6532
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 -60052.7912 -60052.7903 -60052.8047 0.0003 -3.6533
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) = -60052.7903
siesta: Atomic forces (eV/Ang):
1 0.000096 0.000193 0.000272
2 0.048803 0.024902 -0.009168
3 0.007243 0.025332 0.025341
4 0.048876 -0.009346 0.024778
5 -0.042016 0.001363 0.001240
6 0.010699 0.035770 -0.011349
7 0.010651 -0.011209 0.035914
8 -0.028739 0.005897 0.005903
9 -0.000359 -0.000415 -0.000034
10 -0.031597 0.001843 0.036925
11 -0.007308 0.025276 -0.025412
12 0.048666 0.008928 -0.024578
13 0.017991 0.013338 0.013774
14 0.070993 -0.017418 0.017127
15 -0.028603 0.020625 -0.020512
16 0.018014 -0.013948 -0.013354
17 0.000412 0.000092 -0.000534
18 -0.048790 0.024825 0.009121
19 -0.012907 -0.034326 -0.034325
20 -0.048905 0.008986 0.024880
21 0.028720 0.020610 0.020457
22 -0.018085 -0.013889 0.013297
23 -0.018099 0.013375 -0.013800
24 -0.071014 -0.017433 -0.017145
25 0.000417 0.000480 -0.000171
26 0.031633 0.001874 -0.036809
27 0.012940 -0.034296 0.034338
28 -0.048546 -0.008935 -0.024650
29 -0.010496 -0.011234 -0.035863
30 0.028853 0.005957 -0.006021
31 0.041962 0.001271 -0.001312
32 -0.010555 0.035803 0.011375
33 -0.000299 0.000003 -0.000315
34 0.049064 -0.024819 0.009067
35 -0.007305 -0.025280 0.025286
36 -0.031432 0.037059 0.001988
37 0.017879 0.013622 0.013239
38 -0.028678 -0.020256 0.020457
39 0.071710 0.017294 -0.017615
40 0.017987 -0.013413 -0.013796
41 0.000886 0.000118 0.000070
42 -0.031279 -0.001966 -0.036974
43 0.007288 -0.025245 -0.025261
44 -0.031397 -0.036803 -0.001930
45 -0.028863 -0.006001 -0.005840
46 0.010691 0.011501 -0.035978
47 0.010689 -0.036122 0.011392
48 -0.042139 -0.001204 -0.001281
49 0.000384 -0.000133 0.000392
50 -0.048818 -0.024593 -0.008844
51 0.012517 0.033721 -0.033705
52 0.031464 -0.036750 0.001944
53 -0.010450 -0.036056 -0.011274
54 0.042022 -0.001088 0.001197
55 0.028958 -0.006080 0.005983
56 -0.010489 0.011484 0.035871
57 0.031300 -0.002041 0.036948
58 -0.012595 0.033650 0.033612
59 0.031412 0.037015 -0.002081
60 -0.071659 0.017178 0.017496
61 -0.018262 -0.013388 0.013738
62 -0.018157 0.013675 -0.013416
63 0.028595 -0.020438 -0.020568
64 0.000018 0.000885 -0.000021
----------------------------------------
Tot 0.001992 -0.000180 -0.000515
----------------------------------------
Max 0.071710
Res 0.024643 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.071710 constrained
Stress-tensor-Voigt (kbar): 63.26 21.00 21.00 0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60071.3474
Target enthalpy (eV/cell) -60052.8046
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 6.772 1.863 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.780 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.780 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
13 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
14 6.753 1.822 -0.023 1.734 1.734 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.771 1.863 -0.039 1.746 1.746 1.711 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
16 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
21 6.771 1.863 -0.039 1.746 1.746 1.711 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
22 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
23 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
24 6.753 1.822 -0.023 1.734 1.734 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.780 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
31 6.772 1.863 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.780 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
38 6.771 1.863 -0.039 1.746 1.746 1.711 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
39 6.753 1.822 -0.023 1.734 1.734 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
45 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
46 6.780 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.780 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.772 1.863 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.780 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.772 1.863 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
56 6.780 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.753 1.822 -0.023 1.734 1.734 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
62 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
63 6.771 1.863 -0.039 1.746 1.746 1.711 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.249 0.478 0.163 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.226 0.226 0.237
2 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
3 11.237 0.473 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
9 11.232 0.474 0.164 1.974 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.006 0.222 0.216 0.235
10 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.237 0.473 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
17 11.238 0.483 0.159 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.232
18 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
19 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
20 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
25 11.227 0.461 0.169 1.975 1.975 1.984 1.974 1.983 0.007
0.006 0.004 0.007 0.005 0.222 0.221 0.234
26 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
28 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
33 11.232 0.474 0.164 1.975 1.976 1.984 1.974 1.982 0.007
0.006 0.005 0.008 0.005 0.216 0.222 0.235
34 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
35 11.237 0.473 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.232 0.474 0.162 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.219 0.219 0.237
42 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.237 0.473 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.227 0.461 0.169 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.222 0.234
50 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
51 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
52 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
59 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.141 0.544 0.029 0.214 0.214 0.229 0.092 0.092 0.092
0.132 0.123 0.122 0.132 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 91 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
0.00000083 0.00000552 0.00000645 2 1 Zn
0.24652679 0.24951488 -0.00347017 2 2 Zn
-0.00329546 0.25063233 0.25063264 2 3 Zn
0.24652821 -0.00346979 0.24951498 2 4 Zn
0.12390988 0.12596000 0.12596090 1 5 O
0.37476436 0.37327874 0.12288524 1 6 O
0.37476435 0.12288652 0.37327918 1 7 O
0.12671497 0.37491153 0.37491212 1 8 O
-0.00000452 -0.00000617 0.50000113 2 9 Zn
0.25391697 0.25032667 0.49501860 2 10 Zn
0.00329673 0.25063190 0.74936784 2 11 Zn
0.24652790 0.00347280 0.75048059 2 12 Zn
0.12731618 0.12814678 0.62145675 1 13 O
0.38888887 0.38652166 0.61347842 1 14 O
0.37578620 0.12711154 0.87288766 1 15 O
0.12731778 0.37854197 0.87185211 1 16 O
0.50000403 0.00000267 -0.00000796 2 17 Zn
0.75347342 0.24951458 0.00347020 2 18 Zn
0.49582490 0.24961611 0.24961540 2 19 Zn
0.75347417 0.00346992 0.24951419 2 20 Zn
0.62421309 0.12711052 0.12711113 1 21 O
0.87268311 0.37854106 0.12814784 1 22 O
0.87268326 0.12814693 0.37854057 1 23 O
0.61111186 0.38652132 0.38652069 1 24 O
0.50000326 0.00000802 0.49999711 2 25 Zn
0.74608432 0.25032815 0.50498099 2 26 Zn
0.50417455 0.24961694 0.75038358 2 27 Zn
0.75347236 -0.00347198 0.75048266 2 28 Zn
0.62523644 0.12288767 0.62672024 1 29 O
0.87328815 0.37491305 0.62508747 1 30 O
0.87609265 0.12595923 0.87404139 1 31 O
0.62523482 0.37327920 0.87711559 1 32 O
-0.00000489 0.49999968 -0.00000550 2 33 Zn
0.24652436 0.75048560 0.00347216 2 34 Zn
0.00329638 0.74936691 0.25063250 2 35 Zn
0.25391658 0.49501781 0.25032618 2 36 Zn
0.12731639 0.62145801 0.12814741 1 37 O
0.37578876 0.87288855 0.12711051 1 38 O
0.38888562 0.61346482 0.38653471 1 39 O
0.12731798 0.87185264 0.37854069 1 40 O
0.00000868 0.50000054 0.50000030 2 41 Zn
0.25391865 0.74967473 0.50498207 2 42 Zn
-0.00329094 0.74936837 0.74936837 2 43 Zn
0.25391886 0.50498238 0.74967534 2 44 Zn
0.12671814 0.62508841 0.62508752 1 45 O
0.37476895 0.87711682 0.62672020 1 46 O
0.37476727 0.62672123 0.87711823 1 47 O
0.12390902 0.87404340 0.87404198 1 48 O
0.50000414 0.49999634 0.00000600 2 49 Zn
0.75347458 0.75048230 -0.00347458 2 50 Zn
0.50417722 0.75038680 0.24961350 2 51 Zn
0.74608425 0.50498184 0.25032722 2 52 Zn
0.62523665 0.62672148 0.12288603 1 53 O
0.87609253 0.87403977 0.12595881 1 54 O
0.87328688 0.62508783 0.37491401 1 55 O
0.62523368 0.87711502 0.37327980 1 56 O
0.74608350 0.74967314 0.49501803 2 57 Zn
0.49582267 0.75038574 0.75038657 2 58 Zn
0.74608373 0.49501719 0.74967266 2 59 Zn
0.61111517 0.61346433 0.61346449 1 60 O
0.87268345 0.87185034 0.62146289 1 61 O
0.87268417 0.62146105 0.87184991 1 62 O
0.62421559 0.87288709 0.87288690 1 63 O
0.50000045 0.49998970 0.49999940 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
New_DM. Step: 16
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
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 -60052.7928 -60052.7934 -60052.8077 0.0021 -3.6534
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 -60052.7955 -60052.7908 -60052.8052 0.0031 -3.6530
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 -60052.7922 -60052.7929 -60052.8072 0.0011 -3.6532
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 -60052.7923 -60052.7925 -60052.8069 0.0003 -3.6532
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) = -60052.7923
siesta: Atomic forces (eV/Ang):
1 0.000049 0.000188 0.000216
2 0.014821 0.024271 0.004858
3 0.010757 0.018170 0.018181
4 0.014852 0.004769 0.024208
5 -0.058790 0.007842 0.007762
6 0.000272 0.033233 -0.012167
7 0.000288 -0.012126 0.033244
8 -0.047926 0.007023 0.007044
9 -0.000283 -0.000325 -0.000052
10 -0.002061 -0.002629 0.016509
11 -0.010797 0.018096 -0.018208
12 0.014684 -0.005127 -0.023774
13 0.001624 0.011713 0.008309
14 0.050311 -0.015911 0.015742
15 -0.041370 0.019501 -0.019456
16 0.001561 -0.008433 -0.011812
17 0.000324 0.000120 -0.000437
18 -0.014789 0.024178 -0.004909
19 -0.003932 -0.035234 -0.035192
20 -0.014891 -0.004995 0.024218
21 0.041471 0.019497 0.019407
22 -0.001624 -0.008404 0.011767
23 -0.001624 0.011809 -0.008338
24 -0.050331 -0.015911 -0.015770
25 0.000292 0.000397 -0.000163
26 0.002115 -0.002610 -0.016408
27 0.003995 -0.035167 0.035237
28 -0.014593 0.005169 -0.023885
29 -0.000182 -0.012187 -0.033185
30 0.048023 0.007065 -0.007140
31 0.058764 0.007727 -0.007754
32 -0.000106 0.033232 0.012163
33 -0.000243 -0.000016 -0.000260
34 0.015027 -0.024196 -0.004964
35 -0.010797 -0.018128 0.018088
36 -0.001894 0.016597 -0.002510
37 0.001537 0.008309 0.011669
38 -0.041428 -0.019277 0.019393
39 0.050767 0.016460 -0.016678
40 0.001583 -0.011841 -0.008340
41 0.000696 0.000087 0.000057
42 -0.001753 0.002471 -0.016496
43 0.010762 -0.018085 -0.018074
44 -0.001891 -0.016452 0.002475
45 -0.048031 -0.007099 -0.006940
46 0.000227 0.012319 -0.033376
47 0.000268 -0.033429 0.012229
48 -0.058804 -0.007647 -0.007793
49 0.000282 -0.000155 0.000330
50 -0.014790 -0.023811 0.005235
51 0.003266 0.034082 -0.034058
52 0.002028 -0.016396 -0.002499
53 -0.000142 -0.033363 -0.012187
54 0.058792 -0.007767 0.007636
55 0.048085 -0.007151 0.007054
56 -0.000019 0.012270 0.033272
57 0.001809 0.002429 0.016482
58 -0.003360 0.034015 0.033999
59 0.001890 0.016555 0.002446
60 -0.050785 0.016487 0.016689
61 -0.001708 -0.011844 0.008212
62 -0.001682 0.008195 -0.011900
63 0.041371 -0.019433 -0.019489
64 -0.000078 -0.000142 -0.000015
----------------------------------------
Tot 0.001894 -0.001013 -0.000097
----------------------------------------
Max 0.058804
Res 0.020343 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.058804 constrained
Stress-tensor-Voigt (kbar): 63.18 20.87 20.87 0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60071.2870
Target enthalpy (eV/cell) -60052.8067
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 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.781 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.781 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
13 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
14 6.753 1.822 -0.022 1.735 1.735 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.771 1.862 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
16 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
21 6.771 1.862 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
22 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
23 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
24 6.753 1.822 -0.022 1.735 1.735 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.781 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
31 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.781 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
38 6.771 1.862 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
39 6.753 1.822 -0.022 1.734 1.735 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
45 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
46 6.781 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.781 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.781 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
56 6.781 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.753 1.822 -0.022 1.734 1.734 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
62 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
63 6.771 1.862 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.250 0.479 0.163 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.226 0.226 0.237
2 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
3 11.238 0.474 0.164 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
9 11.233 0.475 0.164 1.974 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.006 0.222 0.216 0.235
10 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.238 0.474 0.164 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
17 11.237 0.482 0.160 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.232
18 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
19 11.219 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
20 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
25 11.227 0.460 0.169 1.975 1.975 1.984 1.974 1.983 0.007
0.006 0.004 0.007 0.005 0.222 0.221 0.234
26 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.219 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
28 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
33 11.233 0.475 0.164 1.975 1.976 1.984 1.974 1.982 0.007
0.006 0.005 0.008 0.005 0.216 0.222 0.235
34 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
35 11.238 0.474 0.164 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.233 0.475 0.161 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.237
42 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.238 0.474 0.164 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.227 0.460 0.169 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.222 0.234
50 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
51 11.219 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
52 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.219 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
59 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.139 0.544 0.029 0.214 0.214 0.230 0.092 0.092 0.092
0.131 0.122 0.122 0.131 0.125
mulliken: Qtot = 567.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0106
* Maximum dynamic memory allocated = 91 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (fractional):
0.00000161 0.00000890 0.00001028 2 1 Zn
0.24670650 0.24992927 -0.00338300 2 2 Zn
-0.00313509 0.25094882 0.25094933 2 3 Zn
0.24670838 -0.00338407 0.24992831 2 4 Zn
0.12292391 0.12610663 0.12610620 1 5 O
0.37475997 0.37383118 0.12265620 1 6 O
0.37476022 0.12265819 0.37383176 1 7 O
0.12593269 0.37502889 0.37502990 1 8 O
-0.00000910 -0.00001189 0.50000022 2 9 Zn
0.25390357 0.25027171 0.49527114 2 10 Zn
0.00313571 0.25094708 0.74905070 2 11 Zn
0.24670545 0.00338095 0.75007489 2 12 Zn
0.12732149 0.12835189 0.62157001 1 13 O
0.38966099 0.38625205 0.61374509 1 14 O
0.37508122 0.12744085 0.87255907 1 15 O
0.12732215 0.37842655 0.87164529 1 16 O
0.50000926 0.00000483 -0.00001566 2 17 Zn
0.75329425 0.24992734 0.00338212 2 18 Zn
0.49577873 0.24900150 0.24900153 2 19 Zn
0.75329336 0.00338040 0.24992763 2 20 Zn
0.62491967 0.12743973 0.12743882 1 21 O
0.87267774 0.37842615 0.12835389 1 22 O
0.87267790 0.12835368 0.37842676 1 23 O
0.61033943 0.38625169 0.38625350 1 24 O
0.50000799 0.00001504 0.49999423 2 25 Zn
0.74609862 0.25027354 0.50473016 2 26 Zn
0.50422174 0.24900352 0.75099826 2 27 Zn
0.75329625 -0.00337944 0.75007508 2 28 Zn
0.62524226 0.12265831 0.62616868 1 29 O
0.87407201 0.37503115 0.62496803 1 30 O
0.87707820 0.12610379 0.87389624 1 31 O
0.62524184 0.37383163 0.87734457 1 32 O
-0.00000883 0.49999934 -0.00001008 2 33 Zn
0.24670734 0.75007249 0.00338311 2 34 Zn
0.00313537 0.74905111 0.25094754 2 35 Zn
0.25390583 0.49527185 0.25027328 2 36 Zn
0.12732040 0.62157136 0.12835176 1 37 O
0.37508288 0.87256303 0.12743794 1 38 O
0.38966479 0.61374407 0.38625167 1 39 O
0.12732274 0.87164531 0.37842686 1 40 O
0.00001990 0.50000204 0.50000130 2 41 Zn
0.25391018 0.74972693 0.50472977 2 42 Zn
-0.00313050 0.74905337 0.74905358 2 43 Zn
0.25390818 0.50473080 0.74972766 2 44 Zn
0.12593425 0.62496971 0.62497162 1 45 O
0.37476397 0.87734850 0.62616525 1 46 O
0.37476291 0.62616545 0.87734841 1 47 O
0.12292285 0.87390023 0.87389614 1 48 O
0.50000871 0.49999361 0.00001180 2 49 Zn
0.75329535 0.75007599 -0.00338091 2 50 Zn
0.50421269 0.75098144 0.24901931 2 51 Zn
0.74609717 0.50473120 0.25027455 2 52 Zn
0.62524308 0.62616687 0.12265666 1 53 O
0.87707850 0.87389434 0.12610181 1 54 O
0.87407167 0.62496821 0.37503187 1 55 O
0.62524205 0.87734584 0.37383291 1 56 O
0.74609288 0.74972457 0.49527006 2 57 Zn
0.49578569 0.75097918 0.75097976 2 58 Zn
0.74609442 0.49527046 0.74972441 2 59 Zn
0.61033575 0.61374404 0.61374772 1 60 O
0.87267678 0.87164285 0.62157450 1 61 O
0.87267792 0.62157241 0.87164151 1 62 O
0.62492064 0.87255880 0.87255774 1 63 O
0.49999921 0.49998651 0.49999915 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7983 -60052.7848 -60052.7992 0.0178 -3.6552
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 -60052.8118 -60052.7781 -60052.7922 0.0089 -3.6532
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 -60052.7911 -60052.7865 -60052.8011 0.0091 -3.6538
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 -60052.7902 -60052.7871 -60052.8014 0.0063 -3.6539
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 -60052.7908 -60052.7874 -60052.8017 0.0027 -3.6539
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 -60052.7900 -60052.7886 -60052.8028 0.0005 -3.6541
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) = -60052.7886
siesta: Atomic forces (eV/Ang):
1 0.000311 0.000611 0.000652
2 -0.069879 -0.043640 0.027291
3 -0.014203 -0.033881 -0.033924
4 -0.069778 0.027232 -0.043674
5 0.074174 0.007709 0.007751
6 -0.000470 -0.041918 0.020202
7 -0.000451 0.020233 -0.042020
8 0.075548 -0.004237 -0.004484
9 -0.000742 -0.000485 0.000146
10 -0.015706 0.038051 -0.010537
11 0.014213 -0.033901 0.033752
12 -0.069756 -0.027306 0.042955
13 0.007468 -0.016297 -0.011711
14 -0.033170 -0.012618 0.012541
15 0.026908 -0.042891 0.043035
16 0.007694 0.011724 0.016050
17 0.001178 -0.000031 -0.001183
18 0.069994 -0.043497 -0.027259
19 -0.031809 0.068500 0.068493
20 0.069930 -0.027315 -0.043624
21 -0.026890 -0.043053 -0.043107
22 -0.007694 0.011692 -0.016133
23 -0.007711 -0.016295 0.011631
24 0.033134 -0.012597 -0.012498
25 0.000984 0.001124 -0.000480
26 0.015734 0.038371 0.010562
27 0.031795 0.068448 -0.068517
28 0.069669 0.026839 0.043236
29 0.000677 0.020300 0.042045
30 -0.074891 -0.004064 0.004273
31 -0.073741 0.007617 -0.007376
32 0.000478 -0.041963 -0.020134
33 -0.000881 -0.000146 -0.000808
34 -0.069717 0.043580 -0.027318
35 0.014208 0.033749 -0.033904
36 -0.016132 -0.010732 0.037817
37 0.007648 -0.011856 -0.016135
38 0.027474 0.042813 -0.042839
39 -0.033269 0.011692 -0.011773
40 0.007688 0.015974 0.011773
41 0.003472 0.000182 0.000120
42 -0.016108 -0.037785 0.010674
43 -0.014359 0.033894 0.033872
44 -0.015823 0.010429 -0.037810
45 0.075660 0.004595 0.004318
46 -0.000121 -0.020174 0.042039
47 -0.000086 0.041972 -0.020193
48 0.073646 -0.007669 -0.007167
49 0.000998 -0.000400 0.000665
50 0.069759 0.043089 0.027091
51 0.032942 -0.066494 0.066508
52 0.015838 0.010455 0.038231
53 0.000431 0.042273 0.020499
54 -0.073824 -0.007255 0.007803
55 -0.074904 0.004297 -0.004087
56 0.000294 -0.020488 -0.042163
57 0.016182 -0.038136 -0.010607
58 -0.032940 -0.066600 -0.066626
59 0.016103 -0.010795 -0.038133
60 0.033137 0.011564 0.011601
61 -0.007920 0.015978 -0.011631
62 -0.008012 -0.011472 0.016184
63 -0.026991 0.042736 0.042604
64 0.000261 0.000681 0.000009
----------------------------------------
Tot 0.007653 0.002410 -0.001433
----------------------------------------
Max 0.075660
Res 0.033429 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.075660 constrained
Stress-tensor-Voigt (kbar): 63.19 21.05 21.05 -0.00 0.00 0.00
(Free)E + p*V (eV/cell) -60071.3473
Target enthalpy (eV/cell) -60052.8028
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 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.781 1.861 -0.039 1.744 1.749 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
13 6.775 1.863 -0.040 1.746 1.747 1.718 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
14 6.753 1.822 -0.022 1.735 1.735 1.720 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
16 6.775 1.863 -0.040 1.747 1.746 1.718 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
21 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
22 6.775 1.863 -0.040 1.747 1.746 1.718 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
23 6.775 1.863 -0.040 1.746 1.747 1.718 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
24 6.753 1.822 -0.022 1.735 1.735 1.720 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.781 1.861 -0.039 1.744 1.749 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
31 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.781 1.861 -0.039 1.749 1.744 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.775 1.863 -0.040 1.747 1.746 1.718 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
38 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
39 6.753 1.822 -0.022 1.735 1.735 1.720 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.775 1.863 -0.040 1.746 1.747 1.718 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
45 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
46 6.781 1.861 -0.039 1.744 1.749 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
56 6.781 1.861 -0.039 1.744 1.749 1.726 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.753 1.822 -0.022 1.735 1.735 1.720 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.775 1.863 -0.040 1.746 1.747 1.718 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
62 6.775 1.863 -0.040 1.747 1.746 1.718 -0.097 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
63 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.246 0.474 0.165 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.226 0.226 0.237
2 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
3 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
9 11.234 0.477 0.162 1.974 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.006 0.222 0.216 0.235
10 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
17 11.244 0.492 0.156 1.975 1.976 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.232
18 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
19 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
20 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
25 11.223 0.455 0.172 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.221 0.234
26 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
28 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
33 11.234 0.477 0.162 1.975 1.976 1.984 1.974 1.982 0.007
0.006 0.005 0.008 0.005 0.216 0.222 0.235
34 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
35 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.229 0.467 0.164 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.237
42 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.223 0.455 0.172 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.222 0.234
50 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
51 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
52 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
59 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.134 0.541 0.029 0.213 0.213 0.231 0.092 0.092 0.091
0.131 0.122 0.122 0.131 0.125
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 92 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
0.00000117 0.00000699 0.00000811 2 1 Zn
0.24660476 0.24969466 -0.00343235 2 2 Zn
-0.00322588 0.25076963 0.25077003 2 3 Zn
0.24660638 -0.00343260 0.24969430 2 4 Zn
0.12348213 0.12602361 0.12602394 1 5 O
0.37476246 0.37351841 0.12278587 1 6 O
0.37476256 0.12278746 0.37351891 1 7 O
0.12637559 0.37496244 0.37496322 1 8 O
-0.00000650 -0.00000866 0.50000073 2 9 Zn
0.25391116 0.25030282 0.49512816 2 10 Zn
0.00322687 0.25076864 0.74923025 2 11 Zn
0.24660493 0.00343295 0.75030458 2 12 Zn
0.12731848 0.12823576 0.62150589 1 13 O
0.38922385 0.38640469 0.61359411 1 14 O
0.37548035 0.12725441 0.87274510 1 15 O
0.12731968 0.37849189 0.87176238 1 16 O
0.50000630 0.00000361 -0.00001130 2 17 Zn
0.75339569 0.24969365 0.00343199 2 18 Zn
0.49580487 0.24934947 0.24934908 2 19 Zn
0.75339573 0.00343108 0.24969355 2 20 Zn
0.62451963 0.12725334 0.12725330 1 21 O
0.87268078 0.37849121 0.12823723 1 22 O
0.87268093 0.12823663 0.37849120 1 23 O
0.61077675 0.38640435 0.38640477 1 24 O
0.50000531 0.00001107 0.49999586 2 25 Zn
0.74609052 0.25030446 0.50487217 2 26 Zn
0.50419502 0.24935081 0.75065025 2 27 Zn
0.75339596 -0.00343183 0.75030584 2 28 Zn
0.62523896 0.12278816 0.62648095 1 29 O
0.87362822 0.37496428 0.62503565 1 30 O
0.87652022 0.12602194 0.87397842 1 31 O
0.62523786 0.37351887 0.87721493 1 32 O
-0.00000660 0.49999953 -0.00000749 2 33 Zn
0.24660375 0.75030637 0.00343353 2 34 Zn
0.00322653 0.74922990 0.25076918 2 35 Zn
0.25391192 0.49512802 0.25030323 2 36 Zn
0.12731813 0.62150719 0.12823607 1 37 O
0.37548252 0.87274733 0.12725256 1 38 O
0.38922366 0.61358597 0.38641191 1 39 O
0.12732005 0.87176269 0.37849131 1 40 O
0.00001354 0.50000119 0.50000073 2 41 Zn
0.25391498 0.74969738 0.50487261 2 42 Zn
-0.00322133 0.74923171 0.74923180 2 43 Zn
0.25391423 0.50487324 0.74969804 2 44 Zn
0.12637806 0.62503691 0.62503724 1 45 O
0.37476679 0.87721733 0.62647944 1 46 O
0.37476538 0.62648011 0.87721809 1 47 O
0.12348118 0.87398129 0.87397871 1 48 O
0.50000612 0.49999516 0.00000851 2 49 Zn
0.75339682 0.75030603 -0.00343394 2 50 Zn
0.50419261 0.75064477 0.24935571 2 51 Zn
0.74608986 0.50487310 0.25030437 2 52 Zn
0.62523944 0.62648087 0.12278652 1 53 O
0.87652028 0.87397668 0.12602085 1 54 O
0.87362735 0.62503593 0.37496514 1 55 O
0.62523731 0.87721516 0.37351976 1 56 O
0.74608757 0.74969546 0.49512737 2 57 Zn
0.49580662 0.75064320 0.75064392 2 58 Zn
0.74608837 0.49512707 0.74969511 2 59 Zn
0.61077702 0.61358568 0.61358737 1 60 O
0.87268056 0.87176032 0.62151131 1 61 O
0.87268146 0.62150936 0.87175949 1 62 O
0.62452147 0.87274466 0.87274409 1 63 O
0.49999991 0.49998832 0.49999929 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):
10.019703 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 846.6649
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 -60052.7974 -60052.7919 -60052.8061 0.0078 -3.6531
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 -60052.8032 -60052.7908 -60052.8052 0.0049 -3.6544
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 -60052.7951 -60052.7929 -60052.8071 0.0031 -3.6535
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 -60052.7949 -60052.7935 -60052.8078 0.0010 -3.6535
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 -60052.7950 -60052.7938 -60052.8080 0.0008 -3.6535
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 -60052.7948 -60052.7945 -60052.8088 0.0004 -3.6534
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) = -60052.7945
siesta: Atomic forces (eV/Ang):
1 0.000164 0.000319 0.000372
2 -0.022613 -0.007912 0.014530
3 -0.002376 -0.008709 -0.008720
4 -0.022549 0.014456 -0.007991
5 -0.001417 0.006850 0.006888
6 -0.000502 0.000814 0.002739
7 -0.000530 0.002747 0.000818
8 0.008355 0.003611 0.003501
9 -0.000475 -0.000577 0.000004
10 -0.008297 0.014924 0.004149
11 0.002362 -0.008773 0.008635
12 -0.022609 -0.014650 0.007880
13 0.002182 -0.001220 0.000302
14 0.012711 -0.013210 0.013049
15 -0.011419 -0.007742 0.007832
16 0.002321 -0.000344 0.001134
17 0.000667 0.000101 -0.000794
18 0.022654 -0.007916 -0.014531
19 -0.011876 0.017677 0.017711
20 0.022581 -0.014613 -0.007949
21 0.011481 -0.007822 -0.007912
22 -0.002347 -0.000342 -0.001186
23 -0.002367 -0.001224 -0.000367
24 -0.012734 -0.013177 -0.013034
25 0.000581 0.000684 -0.000293
26 0.008335 0.015078 -0.004130
27 0.011899 0.017711 -0.017732
28 0.022686 0.014576 0.007970
29 0.000636 0.002774 -0.000742
30 -0.008095 0.003711 -0.003655
31 0.001528 0.006819 -0.006733
32 0.000611 0.000786 -0.002731
33 -0.000449 -0.000102 -0.000405
34 -0.022426 0.007939 -0.014588
35 0.002364 0.008684 -0.008770
36 -0.008345 0.004142 0.014899
37 0.002235 0.000152 -0.001207
38 -0.011097 0.007806 -0.007757
39 0.012863 0.012975 -0.013170
40 0.002321 0.001071 -0.000277
41 0.001525 0.000134 0.000101
42 -0.008244 -0.014837 -0.004086
43 -0.002425 0.008748 0.008742
44 -0.008201 -0.004139 -0.014822
45 0.008348 -0.003449 -0.003509
46 -0.000338 -0.002629 -0.000936
47 -0.000307 -0.000956 -0.002689
48 -0.001662 -0.006806 -0.006622
49 0.000583 -0.000219 0.000492
50 0.022559 0.007920 0.014611
51 0.013167 -0.015743 0.015765
52 0.008339 -0.004176 0.015065
53 0.000555 -0.000679 0.002866
54 0.001500 -0.006645 0.006877
55 -0.008079 -0.003645 0.003684
56 0.000491 -0.002768 0.000808
57 0.008304 -0.015072 0.004118
58 -0.013197 -0.015842 -0.015852
59 0.008314 0.004101 -0.015086
60 -0.012920 0.012911 0.013078
61 -0.002490 0.001214 0.000317
62 -0.002522 0.000335 0.001266
63 0.011378 0.007707 0.007611
64 0.000120 0.000364 -0.000003
----------------------------------------
Tot 0.003812 0.003905 -0.000468
----------------------------------------
Max 0.022686
Res 0.009180 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.022686 constrained
Stress-tensor-Voigt (kbar): 63.27 20.99 20.99 -0.00 0.00 0.00
(Free)E + p*V (eV/cell) -60071.3484
Target enthalpy (eV/cell) -60052.8089
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 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
6 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
7 6.781 1.861 -0.039 1.744 1.749 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
8 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
13 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
14 6.753 1.822 -0.022 1.735 1.734 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
15 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
16 6.775 1.863 -0.040 1.746 1.746 1.718 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
21 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
22 6.775 1.863 -0.040 1.746 1.746 1.718 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
23 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
24 6.753 1.822 -0.022 1.735 1.734 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
29 6.781 1.861 -0.039 1.744 1.749 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
30 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
31 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
32 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
37 6.775 1.863 -0.040 1.746 1.746 1.718 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
38 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
39 6.753 1.822 -0.022 1.734 1.734 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
40 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
45 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
46 6.781 1.861 -0.039 1.744 1.749 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
47 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
48 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
53 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
54 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094
0.005 0.005 0.007 0.005 0.008
55 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093
0.005 0.005 0.007 0.005 0.008
56 6.781 1.861 -0.039 1.744 1.749 1.725 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
60 6.753 1.822 -0.022 1.734 1.734 1.719 -0.086 -0.086 -0.087
0.005 0.005 0.005 0.005 0.005
61 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.096 -0.095
0.005 0.005 0.007 0.005 0.008
62 6.775 1.863 -0.040 1.746 1.746 1.718 -0.096 -0.097 -0.095
0.005 0.005 0.007 0.005 0.008
63 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093
0.005 0.005 0.007 0.005 0.008
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
1 11.248 0.477 0.164 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.226 0.226 0.237
2 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
3 11.236 0.472 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
4 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
9 11.233 0.476 0.163 1.974 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.006 0.222 0.216 0.235
10 11.223 0.459 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
11 11.236 0.472 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
12 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
17 11.241 0.486 0.158 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.232
18 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
19 11.220 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
20 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
25 11.226 0.458 0.171 1.975 1.975 1.983 1.974 1.983 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.234
26 11.223 0.459 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
27 11.220 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
28 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.222 0.235
33 11.233 0.476 0.163 1.975 1.976 1.984 1.974 1.982 0.007
0.006 0.005 0.008 0.005 0.216 0.222 0.235
34 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
35 11.236 0.472 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
36 11.223 0.459 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
41 11.231 0.471 0.163 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.220 0.237
42 11.223 0.459 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
43 11.236 0.472 0.165 1.975 1.976 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
44 11.223 0.459 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
49 11.226 0.458 0.171 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.234
50 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.223 0.235
51 11.220 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
52 11.223 0.459 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
57 11.223 0.459 0.176 1.973 1.975 1.982 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.221 0.216 0.233
58 11.220 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.220 0.220 0.231
59 11.223 0.459 0.176 1.974 1.975 1.983 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.216 0.221 0.233
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.138 0.542 0.029 0.214 0.214 0.230 0.092 0.092 0.092
0.131 0.122 0.122 0.131 0.125
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 92 MB
outcoor: Relaxed atomic coordinates (fractional):
0.00000117 0.00000699 0.00000811 2 1 Zn
0.24660476 0.24969466 -0.00343235 2 2 Zn
-0.00322588 0.25076963 0.25077003 2 3 Zn
0.24660638 -0.00343260 0.24969430 2 4 Zn
0.12348213 0.12602361 0.12602394 1 5 O
0.37476246 0.37351841 0.12278587 1 6 O
0.37476256 0.12278746 0.37351891 1 7 O
0.12637559 0.37496244 0.37496322 1 8 O
-0.00000650 -0.00000866 0.50000073 2 9 Zn
0.25391116 0.25030282 0.49512816 2 10 Zn
0.00322687 0.25076864 0.74923025 2 11 Zn
0.24660493 0.00343295 0.75030458 2 12 Zn
0.12731848 0.12823576 0.62150589 1 13 O
0.38922385 0.38640469 0.61359411 1 14 O
0.37548035 0.12725441 0.87274510 1 15 O
0.12731968 0.37849189 0.87176238 1 16 O
0.50000630 0.00000361 -0.00001130 2 17 Zn
0.75339569 0.24969365 0.00343199 2 18 Zn
0.49580487 0.24934947 0.24934908 2 19 Zn
0.75339573 0.00343108 0.24969355 2 20 Zn
0.62451963 0.12725334 0.12725330 1 21 O
0.87268078 0.37849121 0.12823723 1 22 O
0.87268093 0.12823663 0.37849120 1 23 O
0.61077675 0.38640435 0.38640477 1 24 O
0.50000531 0.00001107 0.49999586 2 25 Zn
0.74609052 0.25030446 0.50487217 2 26 Zn
0.50419502 0.24935081 0.75065025 2 27 Zn
0.75339596 -0.00343183 0.75030584 2 28 Zn
0.62523896 0.12278816 0.62648095 1 29 O
0.87362822 0.37496428 0.62503565 1 30 O
0.87652022 0.12602194 0.87397842 1 31 O
0.62523786 0.37351887 0.87721493 1 32 O
-0.00000660 0.49999953 -0.00000749 2 33 Zn
0.24660375 0.75030637 0.00343353 2 34 Zn
0.00322653 0.74922990 0.25076918 2 35 Zn
0.25391192 0.49512802 0.25030323 2 36 Zn
0.12731813 0.62150719 0.12823607 1 37 O
0.37548252 0.87274733 0.12725256 1 38 O
0.38922366 0.61358597 0.38641191 1 39 O
0.12732005 0.87176269 0.37849131 1 40 O
0.00001354 0.50000119 0.50000073 2 41 Zn
0.25391498 0.74969738 0.50487261 2 42 Zn
-0.00322133 0.74923171 0.74923180 2 43 Zn
0.25391423 0.50487324 0.74969804 2 44 Zn
0.12637806 0.62503691 0.62503724 1 45 O
0.37476679 0.87721733 0.62647944 1 46 O
0.37476538 0.62648011 0.87721809 1 47 O
0.12348118 0.87398129 0.87397871 1 48 O
0.50000612 0.49999516 0.00000851 2 49 Zn
0.75339682 0.75030603 -0.00343394 2 50 Zn
0.50419261 0.75064477 0.24935571 2 51 Zn
0.74608986 0.50487310 0.25030437 2 52 Zn
0.62523944 0.62648087 0.12278652 1 53 O
0.87652028 0.87397668 0.12602085 1 54 O
0.87362735 0.62503593 0.37496514 1 55 O
0.62523731 0.87721516 0.37351976 1 56 O
0.74608757 0.74969546 0.49512737 2 57 Zn
0.49580662 0.75064320 0.75064392 2 58 Zn
0.74608837 0.49512707 0.74969511 2 59 Zn
0.61077702 0.61358568 0.61358737 1 60 O
0.87268056 0.87176032 0.62151131 1 61 O
0.87268146 0.62150936 0.87175949 1 62 O
0.62452147 0.87274466 0.87274409 1 63 O
0.49999991 0.49998832 0.49999929 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 0.165919 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 0.165919 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 0.165919 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 0.165919 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 -23.32 -22.83 -22.79 -22.79 -22.77 -22.52 -22.52 -22.51 -22.45 -22.45
-22.37 -22.36 -22.35 -22.35 -22.34 -22.31 -22.31 -22.31 -22.29 -22.29
-22.28 -22.27 -22.27 -22.21 -22.19 -22.19 -22.18 -22.12 -22.12 -22.12
-22.06 -22.06 -11.72 -11.53 -11.52 -11.49 -11.47 -11.46 -11.46 -11.45
-11.43 -11.39 -11.31 -11.31 -11.29 -11.29 -11.26 -11.26 -11.26 -11.26
-11.25 -11.25 -11.23 -11.22 -11.22 -11.22 -11.21 -11.20 -11.20 -11.20
-11.19 -11.19 -11.19 -11.19 -11.16 -11.16 -11.16 -11.14 -11.12 -11.12
-11.11 -11.11 -11.11 -11.09 -11.07 -11.07 -11.07 -11.06 -11.06 -11.06
-11.06 -11.04 -11.04 -11.04 -11.04 -11.03 -11.02 -11.02 -11.00 -11.00
-11.00 -11.00 -10.99 -10.98 -10.98 -10.98 -10.98 -10.96 -10.96 -10.96
-10.95 -10.95 -10.92 -10.89 -10.89 -10.83 -10.83 -10.80 -10.80 -10.80
-10.80 -10.75 -10.75 -10.75 -10.75 -10.74 -10.73 -10.70 -10.70 -10.68
-10.68 -10.68 -10.66 -10.65 -10.65 -10.64 -10.63 -10.60 -10.56 -10.56
-10.56 -10.55 -10.54 -10.54 -10.54 -10.54 -10.54 -10.52 -10.52 -10.52
-10.50 -10.50 -10.50 -10.50 -10.49 -10.48 -10.47 -10.47 -10.47 -10.45
-10.45 -10.45 -10.45 -10.45 -10.45 -10.43 -10.43 -10.43 -10.42 -10.42
-10.42 -10.42 -10.40 -10.40 -10.39 -10.39 -10.39 -10.39 -10.38 -10.38
-10.36 -10.36 -10.35 -10.35 -10.35 -10.35 -10.32 -10.32 -10.32 -10.32
-10.31 -10.20 -10.18 -10.18 -10.14 -10.12 -10.12 -10.11 -10.04 -10.03
-10.03 -9.68 -9.28 -9.26 -9.25 -9.25 -9.22 -9.19 -9.19 -9.10
-9.08 -9.07 -9.07 -8.94 -8.90 -8.88 -8.88 -8.87 -8.87 -8.86
-8.74 -8.68 -8.47 -8.45 -8.45 -8.18 -8.17 -8.12 -8.12 -8.09
-8.08 -7.99 -7.99 -7.92 -7.88 -7.85 -7.80 -7.80 -7.79 -7.77
-7.75 -7.69 -7.69 -7.69 -7.64 -7.64 -7.64 -7.59 -7.55 -7.54
-7.54 -7.49 -7.49 -7.49 -7.48 -7.48 -7.40 -7.40 -7.13 -6.96
-6.96 -6.85 -6.83 -6.83 -6.68 -6.67 -6.62 -6.61 -6.61 -6.59
-6.54 -6.54 -6.53 -6.53 -6.52 -6.52 -6.50 -6.47 -6.47 -6.45
-6.45 -6.45 -6.36 -6.35 -6.35 -6.29 -6.22 -6.22 -6.20 -6.20
-5.95 -5.69 -5.69 -5.02 -2.13 -2.11 -1.87 -1.86 -1.86 -1.82
-0.57 -0.57 -0.47 -0.47 -0.33 -0.28 -0.28 -0.24 -0.24 -0.18
-0.18 -0.12 -0.11 -0.09 -0.09 -0.01 -0.01 0.09 0.15 1.58
1.58 1.73 1.94 1.94 1.96 1.97 2.07 2.07 2.09 2.42
2.43 2.49 2.49 2.58 2.88 2.91 3.02 3.22 3.22 3.43
3.43 3.57 3.57 3.61 3.69 3.76 3.81 3.81 3.81 3.91
4.45 4.45 4.62 4.79 4.79 4.81 4.88 4.89 4.89 4.96
5.05 5.17 5.33 5.38 5.40 5.40 5.42 5.42 5.43 5.51
5.53 5.62 5.62 5.69 6.04 6.06 6.06 6.17 6.89 6.89
6.93 7.06 7.17 7.24 7.24 7.29 7.30 7.42 7.52 7.52
7.76 7.76 7.85 7.97 8.00 8.00 8.08 8.08 8.10 8.15
8.15 8.31 8.36 8.38 8.39 8.39 8.39 8.42 8.42 8.42
8.47 8.66 8.66 8.70 8.71 8.78 8.78 8.82 8.88 9.00
9.00 9.03 9.05 9.50 11.88 11.88 14.77 14.77 14.90 16.47
16.47 16.53 18.61 18.80 19.51 19.78 19.78 20.02 20.42 21.38
21.48 21.78 22.32 22.32 22.73 25.44 25.44 25.57 25.60 25.66
25.84 25.84 26.16 26.26 26.26 26.35 27.01 27.53 27.53 27.69
28.16 28.16 28.26 28.33 28.41 28.63 28.69 28.69 28.78 29.02
29.09 29.19 29.19 29.19 29.36 29.41 29.41 29.42 29.53 29.53
29.74 29.75 29.77 29.77 29.92 30.05 30.05 30.06 30.10 30.14
30.16 30.18 30.18 30.24 30.33 30.39 30.47 30.47 30.50 30.59
30.65 30.71 30.71 30.96 30.96 30.98 31.10 31.11 31.11 31.32
31.36 31.36 31.43 31.44 31.44 31.52 31.52 31.54 31.58 31.70
31.70 31.75 31.75 31.80 31.81 31.81 31.88 31.88 31.91 31.91
31.98 31.98 32.02 32.04 32.04 32.18 32.19 32.19 32.55 32.55
32.68 32.68 33.05 33.14 33.14 33.15 33.17 33.33 33.33 33.43
33.44 33.48 33.48 33.52 33.55 33.55 33.62 33.62 33.70 33.76
33.76 33.86 33.86 33.88 33.89 34.11 34.17 34.26 34.46 34.62
34.62 34.84 34.88 34.99 34.99 35.16 35.16 35.16 35.17 35.27
35.54 35.54 36.57 36.57 37.11 37.29 37.29 37.34 37.68 37.68
38.02 38.46 39.34 39.34 39.54 39.98 40.32 40.32 41.07 41.92
42.26 42.26 42.28 42.64 42.64 42.71 42.97 42.97 43.63 44.12
44.48 44.48 44.63 44.80 44.80 44.93 45.06 45.10 45.10 45.47
45.47 45.48 45.52 45.71 45.76 45.95 45.95 46.34 46.47 46.49
46.52 46.65 46.67 46.67 46.76 46.76 46.79 46.98 46.98 47.38
47.42 47.53 47.60 47.60 47.78 47.80 47.85 47.91 47.91 47.96
48.08 48.17 48.21 48.30 48.38 48.38 48.46 48.48 48.61 48.77
48.82 48.88 48.88 49.02 49.16 49.16 49.19 49.25 49.25 49.28
49.50 49.50 49.55 49.66 49.66 49.69 49.72 49.93 50.02 50.30
50.30 50.33 50.48 50.48 50.63 50.63 50.73 50.80 50.84 50.84
51.03 51.15 51.23 51.23 51.25 51.44 51.58 51.67 51.67 51.81
51.82 51.96 51.98 51.99 52.02 52.02 52.35 52.52 52.73 52.73
52.80 53.50 53.50 53.58 53.95 54.22 54.61 54.61 55.25 55.67
55.80 55.99 55.99 56.14 56.21 56.49 56.49 57.22 57.29 57.29
58.06 59.57 60.35 60.38 60.67 60.67 61.49 61.83 62.98 63.45
63.45 64.20 64.72 64.73 64.73 65.85 66.04 67.17 68.78 96.32
97.25 97.44 101.81 102.17 103.25 103.25 103.43 103.63 104.12 104.19
104.19 104.22 104.36 104.54 104.54 104.78 104.84 104.84 104.92 104.97
104.98 105.04 105.04 105.10 105.10 105.12 105.15 105.29 105.29 105.29
105.31 105.37 105.48 105.66 105.75 105.86 105.88 105.88 105.93 105.93
106.03 106.31 106.45 106.45 106.52 107.77 107.80 108.28 108.45 108.55
108.95 108.95 109.07 109.56 109.63 109.80 110.19 110.19 110.41 110.58
111.22 112.90 113.35 113.66 113.66 113.69 113.86 114.10 114.10 114.40
114.52 114.97 114.97 115.61 115.61 115.63 115.64 115.96 116.03 116.35
116.35 116.66 116.88 116.98 117.07 117.07 117.20 117.26 117.82 118.05
118.05 118.29 118.30 118.77 118.77 119.45 120.34 120.34 120.62 120.62
120.65 120.77 121.11 121.55 121.72 121.75 121.77 121.77 121.85 122.15
122.15 122.21 122.40 122.40 122.63 122.63 122.70 122.70 122.73 122.75
122.75 122.88 122.93 123.15 123.16 123.27 123.27 123.36 123.49 123.69
123.69 123.79 123.88 123.88 123.97 123.97 124.11 124.11 124.21 124.21
124.33 124.39 124.71 124.71 124.74 124.78 124.89 125.25 125.53 125.75
125.75 125.85 125.85 126.96
2 1 -23.31 -22.86 -22.79 -22.79 -22.69 -22.68 -22.49 -22.46 -22.44 -22.44
-22.39 -22.39 -22.36 -22.35 -22.33 -22.32 -22.29 -22.29 -22.27 -22.27
-22.27 -22.25 -22.24 -22.22 -22.20 -22.17 -22.17 -22.14 -22.13 -22.13
-22.06 -22.06 -11.71 -11.54 -11.48 -11.45 -11.43 -11.39 -11.38 -11.38
-11.38 -11.35 -11.34 -11.34 -11.34 -11.33 -11.33 -11.29 -11.28 -11.28
-11.27 -11.27 -11.26 -11.26 -11.24 -11.22 -11.21 -11.21 -11.21 -11.21
-11.21 -11.20 -11.20 -11.19 -11.19 -11.19 -11.19 -11.19 -11.18 -11.18
-11.18 -11.16 -11.13 -11.13 -11.13 -11.12 -11.09 -11.09 -11.07 -11.07
-11.06 -11.06 -11.04 -11.04 -11.03 -11.02 -11.02 -11.01 -11.01 -11.00
-11.00 -10.99 -10.98 -10.96 -10.94 -10.94 -10.93 -10.92 -10.92 -10.91
-10.91 -10.90 -10.89 -10.88 -10.88 -10.87 -10.85 -10.84 -10.84 -10.83
-10.83 -10.77 -10.76 -10.76 -10.71 -10.71 -10.69 -10.68 -10.68 -10.67
-10.63 -10.59 -10.59 -10.58 -10.58 -10.58 -10.57 -10.57 -10.57 -10.56
-10.56 -10.55 -10.55 -10.54 -10.54 -10.54 -10.53 -10.52 -10.52 -10.52
-10.51 -10.49 -10.49 -10.48 -10.48 -10.48 -10.47 -10.46 -10.46 -10.46
-10.45 -10.45 -10.45 -10.43 -10.43 -10.43 -10.43 -10.41 -10.40 -10.40
-10.40 -10.40 -10.39 -10.39 -10.39 -10.39 -10.38 -10.37 -10.37 -10.37
-10.35 -10.35 -10.35 -10.35 -10.32 -10.31 -10.30 -10.30 -10.30 -10.28
-10.28 -10.27 -10.27 -10.27 -10.26 -10.22 -10.22 -9.90 -9.70 -9.67
-9.67 -9.63 -9.63 -9.63 -9.53 -9.47 -9.45 -9.42 -9.42 -9.32
-9.32 -9.31 -9.29 -9.07 -8.90 -8.87 -8.87 -8.78 -8.71 -8.62
-8.62 -8.48 -8.30 -8.30 -8.29 -8.28 -8.27 -8.16 -8.07 -8.06
-8.06 -8.02 -7.95 -7.95 -7.92 -7.92 -7.92 -7.91 -7.84 -7.82
-7.82 -7.82 -7.77 -7.51 -7.48 -7.48 -7.48 -7.29 -7.29 -7.19
-7.17 -7.16 -7.16 -7.13 -7.13 -7.10 -7.10 -7.09 -7.08 -7.05
-7.04 -7.04 -7.04 -7.03 -6.98 -6.98 -6.98 -6.97 -6.93 -6.93
-6.92 -6.91 -6.86 -6.57 -6.57 -6.52 -6.51 -6.44 -6.41 -6.41
-6.41 -6.35 -6.35 -6.32 -6.30 -6.22 -6.22 -6.21 -6.21 -5.98
-5.98 -5.88 -5.88 -3.81 -3.79 -1.49 -1.49 -1.42 -1.41 -1.37
-1.37 -1.37 -1.36 -0.70 -0.60 -0.36 -0.28 -0.28 -0.25 -0.25
-0.20 -0.19 -0.08 0.53 0.53 0.69 0.69 1.20 1.21 1.21
1.24 1.24 1.25 1.40 1.44 2.22 2.26 2.42 2.42 2.43
2.45 2.53 2.53 2.56 2.56 2.57 2.58 2.66 2.77 2.77
2.80 3.04 3.07 3.08 3.15 3.17 3.58 4.38 4.38 4.59
4.65 4.68 4.69 4.69 4.73 5.20 5.20 5.25 5.25 5.28
5.33 5.33 5.36 5.81 5.81 5.91 6.02 6.04 6.04 6.05
6.07 6.27 6.27 6.32 6.34 6.34 6.49 6.49 6.53 6.55
6.59 6.59 6.62 6.85 7.08 7.12 7.20 7.20 7.20 7.22
7.29 7.29 7.40 7.49 7.53 7.69 7.69 7.74 7.85 7.85
7.89 8.20 8.23 8.23 8.33 8.33 8.41 8.45 8.46 8.48
8.48 8.56 8.62 8.62 8.80 8.80 8.87 8.96 8.96 8.96
8.97 9.27 9.99 11.10 12.17 12.97 13.32 14.57 15.24 15.24
15.35 16.22 16.32 16.32 18.42 20.94 20.94 21.04 21.58 21.58
21.93 22.15 22.44 22.84 22.96 24.60 24.89 24.96 24.96 25.26
25.26 25.51 26.11 26.77 26.80 26.91 26.91 27.00 27.00 27.29
27.89 27.92 28.15 28.17 28.17 28.20 28.24 28.24 28.67 28.88
29.19 29.25 29.25 29.34 29.37 29.48 29.48 29.50 29.52 29.55
29.55 29.64 29.69 29.69 29.71 29.77 29.77 29.77 29.77 29.79
29.80 29.80 29.84 30.04 30.40 30.40 30.49 30.73 30.74 30.82
30.86 30.86 30.95 30.99 31.25 31.25 31.28 31.36 31.36 31.42
31.52 31.52 31.59 31.78 31.86 31.87 31.87 31.87 31.89 31.89
32.10 32.14 32.15 32.16 32.16 32.18 32.30 32.30 32.36 32.37
32.39 32.43 32.52 32.52 32.54 32.57 32.58 32.69 32.70 32.72
32.72 32.80 32.80 32.87 32.97 32.97 33.04 33.05 33.06 33.06
33.12 33.12 33.14 33.29 33.32 33.36 33.36 33.38 33.45 33.49
33.49 33.51 33.51 33.59 33.72 33.87 33.91 33.91 34.18 34.23
34.23 34.36 34.36 34.38 34.56 34.67 34.83 34.83 35.13 35.27
35.27 35.38 35.38 35.52 35.52 35.63 36.43 36.93 36.93 37.20
37.20 39.22 39.22 39.32 40.24 40.35 40.44 40.44 40.84 40.84
40.91 41.25 43.55 43.55 43.60 43.65 44.05 44.05 44.18 44.41
44.41 44.50 44.92 44.92 44.98 45.05 45.19 45.20 45.47 45.55
45.55 45.76 45.91 45.91 46.15 46.15 46.25 46.51 46.53 46.53
46.70 46.82 46.85 46.86 46.86 47.08 47.26 47.29 47.29 47.39
47.43 47.43 47.43 47.69 47.69 47.71 47.77 47.89 47.90 47.92
47.92 48.00 48.07 48.09 48.09 48.24 48.31 48.39 48.39 48.43
48.59 48.75 48.77 48.83 48.99 48.99 49.05 49.06 49.25 49.29
49.31 49.42 49.57 49.64 49.99 50.01 50.01 50.23 50.23 50.27
50.27 50.35 50.41 50.60 50.62 50.62 50.79 50.80 50.80 50.85
50.85 50.98 50.98 51.13 51.15 51.15 51.52 51.52 51.58 51.60
51.66 51.98 51.98 52.07 52.10 52.22 52.22 52.34 52.36 52.36
52.37 53.28 53.28 53.72 54.21 54.38 54.45 54.45 54.64 55.08
55.08 55.56 57.27 57.85 57.85 57.90 58.20 58.30 59.37 59.37
59.48 60.76 60.87 61.31 61.31 61.40 61.64 61.77 61.77 62.21
62.63 62.85 63.07 63.30 63.45 64.24 64.24 67.73 68.75 97.75
98.21 98.91 99.04 99.69 99.77 103.60 103.91 103.91 103.97 104.00
104.09 104.09 104.16 104.37 104.37 104.38 104.46 104.63 104.78 104.81
104.81 104.81 104.81 105.09 105.09 105.13 105.20 105.27 105.30 105.31
105.40 105.47 105.47 105.62 105.74 105.74 105.90 106.01 106.19 106.25
106.25 106.33 106.51 106.98 106.98 107.34 107.35 107.77 107.77 107.77
107.90 107.90 108.10 108.99 109.28 109.34 109.75 109.83 110.09 110.53
110.89 113.15 113.73 114.15 114.27 114.27 114.48 114.48 114.52 115.66
115.70 115.70 115.74 115.86 115.96 115.96 116.15 116.71 117.06 117.06
117.20 117.24 117.42 117.42 117.60 118.18 118.32 118.62 118.62 118.64
118.64 118.65 119.22 119.23 119.49 119.61 119.81 119.84 119.84 119.87
120.19 120.46 120.46 120.57 120.57 120.87 121.05 121.40 121.40 121.60
121.60 121.69 121.89 121.89 121.92 122.22 122.24 122.24 122.78 122.78
122.86 122.96 122.96 123.11 123.38 123.49 123.55 123.55 123.65 123.78
123.78 123.78 123.85 123.86 123.93 123.95 124.01 124.15 124.15 124.56
124.56 124.67 124.69 124.90 124.90 125.03 125.18 125.19 125.41 125.41
125.64 125.64 126.05 126.47
3 1 -23.31 -22.84 -22.83 -22.79 -22.67 -22.66 -22.48 -22.47 -22.46 -22.46
-22.41 -22.41 -22.38 -22.35 -22.31 -22.31 -22.30 -22.30 -22.27 -22.26
-22.23 -22.22 -22.21 -22.21 -22.21 -22.16 -22.15 -22.14 -22.14 -22.14
-22.10 -22.09 -11.70 -11.49 -11.45 -11.44 -11.44 -11.43 -11.41 -11.40
-11.39 -11.38 -11.38 -11.36 -11.36 -11.35 -11.35 -11.34 -11.33 -11.30
-11.28 -11.25 -11.25 -11.24 -11.23 -11.22 -11.22 -11.21 -11.21 -11.21
-11.20 -11.19 -11.19 -11.18 -11.17 -11.16 -11.16 -11.15 -11.14 -11.14
-11.12 -11.10 -11.09 -11.09 -11.09 -11.09 -11.09 -11.08 -11.07 -11.07
-11.07 -11.06 -11.05 -11.05 -11.04 -11.04 -11.03 -11.02 -11.01 -11.00
-11.00 -10.99 -10.98 -10.98 -10.98 -10.97 -10.97 -10.96 -10.93 -10.92
-10.91 -10.91 -10.88 -10.88 -10.87 -10.86 -10.85 -10.84 -10.81 -10.80
-10.77 -10.76 -10.74 -10.73 -10.72 -10.71 -10.70 -10.68 -10.68 -10.67
-10.66 -10.64 -10.63 -10.62 -10.62 -10.61 -10.60 -10.59 -10.58 -10.57
-10.56 -10.56 -10.55 -10.54 -10.54 -10.53 -10.53 -10.52 -10.52 -10.51
-10.50 -10.50 -10.50 -10.50 -10.49 -10.49 -10.48 -10.47 -10.47 -10.46
-10.45 -10.45 -10.44 -10.44 -10.44 -10.43 -10.43 -10.42 -10.42 -10.41
-10.40 -10.39 -10.39 -10.38 -10.38 -10.38 -10.38 -10.37 -10.37 -10.36
-10.36 -10.36 -10.36 -10.36 -10.34 -10.34 -10.32 -10.29 -10.29 -10.26
-10.26 -10.24 -10.24 -10.22 -10.21 -10.20 -10.19 -9.91 -9.66 -9.65
-9.64 -9.62 -9.59 -9.56 -9.51 -9.45 -9.37 -9.35 -9.33 -9.32
-9.28 -9.25 -9.20 -9.18 -9.16 -9.00 -8.87 -8.74 -8.65 -8.64
-8.50 -8.46 -8.40 -8.40 -8.39 -8.35 -8.28 -8.27 -8.24 -8.24
-8.23 -8.13 -8.08 -8.08 -8.07 -8.02 -7.97 -7.89 -7.87 -7.75
-7.73 -7.67 -7.61 -7.55 -7.52 -7.50 -7.37 -7.37 -7.34 -7.27
-7.17 -7.13 -7.11 -7.09 -7.07 -7.05 -7.03 -7.01 -6.98 -6.97
-6.96 -6.93 -6.88 -6.86 -6.85 -6.83 -6.83 -6.83 -6.83 -6.83
-6.82 -6.72 -6.69 -6.64 -6.63 -6.62 -6.50 -6.47 -6.43 -6.42
-6.41 -6.41 -6.41 -6.40 -6.40 -6.30 -6.29 -6.29 -6.28 -6.23
-6.16 -5.97 -5.92 -3.64 -3.61 -1.60 -1.58 -1.51 -1.49 -1.37
-1.35 -1.33 -1.32 -0.65 -0.50 -0.44 -0.36 -0.35 -0.30 -0.30
-0.27 -0.27 -0.14 0.61 0.73 0.80 0.89 1.23 1.24 1.25
1.39 1.40 1.40 1.42 1.56 2.24 2.35 2.39 2.48 2.49
2.52 2.54 2.60 2.60 2.63 2.64 2.65 2.67 2.79 2.82
2.85 2.85 2.86 2.95 3.09 3.49 3.65 3.93 4.10 4.10
4.22 4.24 4.34 4.34 4.36 4.56 4.57 4.68 4.78 4.80
4.80 4.81 4.92 6.09 6.14 6.20 6.39 6.40 6.45 6.50
6.58 6.75 6.78 6.78 6.82 6.87 6.87 6.88 6.93 7.01
7.03 7.06 7.06 7.12 7.12 7.14 7.16 7.19 7.20 7.26
7.32 7.38 7.39 7.73 7.73 7.77 7.83 7.96 7.96 7.96
8.04 8.09 8.12 8.19 8.20 8.23 8.26 8.28 8.30 8.33
8.34 8.35 8.40 8.42 8.42 8.46 8.51 8.51 8.52 8.66
8.70 9.40 10.32 11.08 12.97 13.76 14.13 15.28 15.39 15.65
15.76 16.06 16.21 16.62 18.29 21.74 21.75 21.88 21.93 22.02
22.07 22.20 22.28 22.31 22.40 22.42 22.73 23.38 23.54 23.56
23.68 23.72 23.90 24.32 24.48 25.00 26.27 26.32 26.39 26.70
27.96 28.15 28.30 28.33 28.56 28.69 28.72 28.81 28.84 28.93
28.98 29.23 29.25 29.31 29.37 29.41 29.47 29.55 29.55 29.59
29.65 29.74 29.92 30.00 30.09 30.18 30.19 30.33 30.33 30.35
30.39 30.48 30.50 30.55 30.67 30.67 30.68 30.73 30.74 30.78
30.81 30.84 30.85 30.92 30.93 30.95 30.97 31.02 31.04 31.05
31.08 31.19 31.20 31.27 31.27 31.28 31.43 31.53 31.62 31.63
31.64 31.65 31.66 31.68 31.74 31.87 32.05 32.18 32.37 32.53
32.63 32.67 32.72 32.75 32.90 32.96 33.02 33.05 33.07 33.11
33.13 33.14 33.14 33.15 33.20 33.21 33.24 33.28 33.33 33.36
33.39 33.44 33.47 33.49 33.84 33.94 33.94 33.95 34.03 34.06
34.09 34.19 34.23 34.23 34.24 34.30 34.32 34.39 34.39 34.42
34.46 34.56 34.59 34.94 35.26 35.30 35.33 35.51 35.71 35.74
35.85 35.92 36.03 36.09 36.20 36.50 36.72 36.92 36.94 37.22
37.22 37.46 37.49 37.54 38.08 38.30 38.41 38.62 40.38 40.41
40.42 40.52 42.50 42.57 42.79 42.86 43.40 43.51 44.19 44.24
44.52 44.59 44.63 44.65 44.72 44.96 45.06 45.10 45.25 45.32
45.36 45.41 45.68 45.82 45.84 45.97 46.02 46.06 46.25 46.33
46.46 46.48 46.51 46.58 46.69 46.74 46.80 46.81 46.88 46.92
46.96 47.01 47.05 47.19 47.22 47.23 47.30 47.44 47.57 47.61
47.69 48.06 48.23 48.41 48.47 48.69 48.79 48.85 48.87 49.11
49.20 49.21 49.27 49.27 49.27 49.46 49.48 49.59 49.61 49.62
49.77 49.79 49.91 49.93 49.95 49.95 50.04 50.04 50.06 50.07
50.14 50.22 50.28 50.32 50.35 50.48 50.61 50.62 50.66 50.84
50.96 50.96 50.98 50.99 50.99 51.10 51.24 51.38 51.54 51.54
51.67 51.71 51.73 51.86 51.91 52.09 52.30 52.56 52.65 53.15
53.23 53.25 53.34 53.52 53.97 54.64 54.68 55.07 56.09 56.37
56.49 56.73 56.89 57.13 57.18 57.19 57.87 58.22 58.58 58.67
59.71 59.88 60.30 60.40 60.52 60.73 61.42 62.98 63.35 63.39
63.65 63.84 64.32 64.71 64.75 65.72 65.89 67.48 68.74 98.31
98.34 98.77 99.24 99.30 99.55 102.74 102.97 103.02 103.07 103.60
103.70 103.88 103.95 104.13 104.22 104.29 104.39 104.41 104.45 104.68
104.76 104.76 104.89 104.94 104.97 105.01 105.16 105.18 105.23 105.23
105.31 105.45 105.48 105.57 105.58 105.66 105.78 105.89 105.95 105.99
106.12 106.52 106.57 106.77 107.36 107.41 107.70 107.75 107.78 108.12
108.18 108.37 108.65 108.66 108.66 109.31 109.71 109.83 110.00 110.07
110.18 112.44 112.66 112.75 113.04 113.25 113.52 113.87 113.93 114.20
114.66 115.52 115.57 115.88 116.46 116.65 116.68 116.78 116.86 117.07
117.32 117.34 117.43 117.59 118.05 118.49 118.59 118.64 118.82 118.96
119.00 119.32 119.38 119.65 119.86 119.87 120.04 120.20 120.25 120.34
120.48 120.53 120.67 120.78 120.81 120.88 121.44 121.49 121.60 121.71
121.79 121.87 121.87 122.32 122.33 122.42 122.47 122.65 122.70 122.74
122.77 123.02 123.12 123.39 123.44 123.50 123.55 123.57 123.65 123.65
123.73 123.74 123.75 123.86 124.01 124.19 124.25 124.30 124.44 124.48
124.50 124.52 124.68 124.72 124.75 125.08 125.10 125.11 125.29 125.36
125.39 125.64 126.12 126.18
4 1 -23.31 -22.85 -22.83 -22.79 -22.65 -22.62 -22.61 -22.58 -22.41 -22.39
-22.38 -22.38 -22.37 -22.36 -22.34 -22.30 -22.27 -22.27 -22.26 -22.25
-22.23 -22.22 -22.22 -22.21 -22.21 -22.19 -22.18 -22.16 -22.14 -22.12
-22.10 -22.09 -11.69 -11.44 -11.43 -11.42 -11.40 -11.39 -11.39 -11.39
-11.38 -11.35 -11.35 -11.34 -11.34 -11.32 -11.32 -11.32 -11.29 -11.29
-11.29 -11.29 -11.28 -11.28 -11.27 -11.26 -11.25 -11.25 -11.25 -11.24
-11.23 -11.23 -11.21 -11.21 -11.21 -11.20 -11.20 -11.18 -11.18 -11.17
-11.17 -11.17 -11.16 -11.16 -11.15 -11.15 -11.13 -11.12 -11.11 -11.11
-11.08 -11.06 -11.05 -11.04 -11.03 -11.02 -11.02 -11.01 -11.00 -10.98
-10.97 -10.97 -10.96 -10.96 -10.95 -10.95 -10.94 -10.94 -10.92 -10.92
-10.88 -10.88 -10.88 -10.87 -10.86 -10.83 -10.82 -10.80 -10.78 -10.77
-10.74 -10.74 -10.73 -10.73 -10.69 -10.69 -10.68 -10.68 -10.66 -10.66
-10.66 -10.65 -10.64 -10.63 -10.62 -10.61 -10.60 -10.60 -10.57 -10.56
-10.56 -10.56 -10.55 -10.54 -10.54 -10.53 -10.52 -10.52 -10.52 -10.51
-10.50 -10.49 -10.49 -10.48 -10.47 -10.47 -10.46 -10.46 -10.44 -10.44
-10.44 -10.44 -10.42 -10.42 -10.41 -10.41 -10.40 -10.40 -10.40 -10.40
-10.40 -10.40 -10.39 -10.39 -10.39 -10.38 -10.37 -10.37 -10.37 -10.36
-10.36 -10.35 -10.35 -10.34 -10.33 -10.32 -10.31 -10.30 -10.26 -10.22
-10.21 -10.20 -10.19 -10.19 -10.16 -10.16 -10.14 -10.09 -9.92 -9.89
-9.81 -9.74 -9.73 -9.73 -9.72 -9.43 -9.31 -9.25 -9.23 -9.20
-9.14 -9.12 -9.06 -8.96 -8.93 -8.92 -8.90 -8.88 -8.86 -8.83
-8.83 -8.77 -8.72 -8.71 -8.66 -8.40 -8.34 -8.28 -8.22 -7.98
-7.97 -7.97 -7.80 -7.71 -7.70 -7.70 -7.69 -7.63 -7.63 -7.57
-7.57 -7.53 -7.51 -7.51 -7.46 -7.46 -7.46 -7.43 -7.42 -7.41
-7.38 -7.34 -7.30 -7.27 -7.23 -7.22 -7.21 -7.19 -7.19 -7.17
-7.13 -7.05 -6.90 -6.89 -6.89 -6.81 -6.79 -6.78 -6.77 -6.75
-6.75 -6.68 -6.67 -6.66 -6.64 -6.62 -6.61 -6.55 -6.48 -6.48
-6.47 -6.38 -6.38 -6.37 -6.37 -6.30 -6.24 -6.23 -6.21 -5.99
-5.99 -5.95 -5.91 -3.03 -3.01 -3.00 -3.00 -1.23 -1.19 -1.17
-1.15 -1.14 -1.11 -1.11 -1.11 -0.09 -0.05 -0.05 0.06 0.07
0.12 0.13 0.15 0.86 0.89 0.93 0.97 0.99 1.03 1.04
1.10 1.20 1.34 1.34 1.36 1.93 2.04 2.04 2.07 2.14
2.14 2.19 2.24 2.37 2.39 2.41 2.59 2.92 3.09 3.17
3.21 3.34 3.34 3.36 3.36 3.37 3.41 3.50 3.53 3.54
3.54 3.60 3.88 5.15 5.23 5.34 5.36 5.38 5.42 5.48
5.57 5.62 5.66 5.73 5.76 5.79 5.95 5.97 5.98 6.02
6.06 6.08 6.14 6.61 6.63 6.67 6.81 6.85 6.92 7.02
7.08 7.16 7.30 7.30 7.32 7.33 7.41 7.44 7.48 7.56
7.61 7.67 7.67 7.70 7.75 7.93 7.94 7.99 8.02 8.04
8.08 8.09 8.11 8.11 8.15 8.15 8.21 8.22 8.23 8.24
8.25 8.28 8.30 8.31 8.33 8.36 8.37 8.42 8.46 8.47
8.48 9.83 10.33 13.60 13.68 14.21 14.55 15.15 15.19 15.73
15.84 15.98 16.32 17.00 17.15 17.35 17.71 18.88 19.15 20.18
20.80 21.67 21.71 21.71 21.80 22.26 22.69 22.99 23.70 23.76
23.98 24.49 25.89 26.32 26.33 26.34 26.55 26.55 26.64 26.72
28.09 28.21 28.24 28.28 28.29 28.40 28.40 28.48 28.68 28.72
28.86 29.29 29.36 29.36 29.41 29.44 29.48 29.63 29.70 29.74
29.84 29.92 30.11 30.19 30.32 30.41 30.41 30.48 30.49 30.53
30.58 30.59 30.65 30.70 30.75 30.76 30.77 30.79 30.80 30.80
30.83 30.85 30.97 31.03 31.04 31.09 31.15 31.16 31.26 31.26
31.26 31.28 31.29 31.45 31.55 31.56 31.59 31.69 31.76 31.80
31.82 31.82 31.84 31.85 31.89 31.93 32.03 32.12 32.12 32.22
32.31 32.32 32.40 32.46 32.48 32.51 32.71 32.96 33.07 33.11
33.12 33.12 33.16 33.22 33.23 33.39 33.41 33.61 33.64 33.69
33.70 33.72 33.75 33.80 33.90 33.94 33.96 34.02 34.06 34.12
34.14 34.14 34.17 34.19 34.26 34.27 34.30 34.32 34.36 34.38
34.39 34.45 34.46 34.49 34.55 34.58 34.66 35.36 35.49 35.57
35.66 35.70 35.72 35.88 35.99 36.04 36.23 36.33 36.47 36.59
36.71 36.80 37.44 37.46 38.40 39.01 39.04 39.15 39.41 39.59
40.48 40.83 41.14 41.85 42.92 43.02 43.29 43.31 43.66 43.75
43.99 44.14 44.25 44.25 44.29 44.60 44.84 45.47 45.51 45.60
45.61 45.68 45.91 45.97 46.21 46.25 46.31 46.31 46.40 46.46
46.62 46.74 46.87 47.10 47.11 47.14 47.33 47.34 47.41 47.56
47.62 47.64 47.72 47.75 47.77 47.90 47.94 47.97 47.99 48.06
48.10 48.15 48.17 48.18 48.31 48.35 48.39 48.40 48.43 48.44
48.48 48.61 48.62 48.64 48.85 48.87 48.91 49.06 49.17 49.20
49.40 49.50 49.52 49.65 49.70 49.84 49.86 49.95 50.03 50.03
50.22 50.31 50.40 50.41 50.51 50.51 50.53 50.77 50.78 51.00
51.10 51.18 51.28 51.39 51.44 51.54 51.61 51.62 51.64 51.69
51.80 51.91 51.95 51.96 51.97 52.05 52.10 52.25 52.30 52.53
52.79 52.84 53.09 53.62 54.46 54.96 56.71 56.74 57.07 57.16
57.41 57.68 57.71 57.94 58.60 59.41 59.48 59.61 59.70 59.75
60.23 60.34 60.51 60.55 60.74 60.85 61.05 61.29 61.50 62.06
62.22 62.22 62.87 62.97 63.20 64.65 64.94 67.71 68.73 99.41
99.44 99.50 99.66 99.87 100.10 100.25 100.42 100.50 100.65 101.07
101.09 103.20 103.41 103.52 103.53 103.83 103.87 104.04 104.05 104.23
104.34 104.39 104.45 104.47 104.64 104.65 105.08 105.48 105.51 105.52
105.60 105.64 105.73 106.08 106.11 106.18 106.33 106.43 106.82 106.93
106.99 106.99 107.00 107.04 107.14 107.90 108.11 108.13 108.13 108.42
108.55 108.82 108.84 108.93 109.17 109.18 109.19 109.42 109.52 109.54
109.75 112.00 112.20 112.92 112.96 113.93 115.06 115.31 115.52 115.65
115.68 115.96 116.01 116.25 116.32 116.33 116.35 116.83 117.16 117.25
117.35 117.38 117.57 117.60 117.60 117.75 118.03 118.29 118.36 118.76
118.87 118.97 118.99 119.07 119.20 119.65 119.99 120.11 120.56 120.62
120.68 120.72 120.88 121.06 121.40 121.44 121.63 121.79 121.86 122.00
122.06 122.27 122.29 122.37 122.41 122.49 122.50 122.59 122.59 122.66
122.70 122.73 122.76 122.80 122.91 122.98 123.04 123.11 123.27 123.45
123.59 123.66 123.85 123.90 123.92 123.98 124.20 124.37 124.41 124.45
124.58 124.62 124.63 124.70 124.93 124.97 125.24 125.27 125.27 125.38
125.89 126.01 126.16 126.38
5 1 -23.31 -22.84 -22.83 -22.79 -22.67 -22.66 -22.48 -22.47 -22.46 -22.46
-22.41 -22.41 -22.38 -22.35 -22.31 -22.31 -22.30 -22.30 -22.27 -22.26
-22.23 -22.22 -22.21 -22.21 -22.21 -22.16 -22.15 -22.14 -22.14 -22.14
-22.10 -22.09 -11.70 -11.49 -11.45 -11.44 -11.44 -11.43 -11.41 -11.40
-11.39 -11.38 -11.38 -11.36 -11.36 -11.35 -11.35 -11.34 -11.33 -11.30
-11.28 -11.25 -11.25 -11.24 -11.23 -11.22 -11.22 -11.21 -11.21 -11.21
-11.20 -11.19 -11.19 -11.18 -11.17 -11.16 -11.16 -11.15 -11.14 -11.14
-11.12 -11.10 -11.09 -11.09 -11.09 -11.09 -11.09 -11.08 -11.07 -11.07
-11.07 -11.06 -11.05 -11.05 -11.04 -11.04 -11.03 -11.02 -11.01 -11.00
-11.00 -10.99 -10.98 -10.98 -10.98 -10.97 -10.97 -10.96 -10.93 -10.92
-10.91 -10.91 -10.88 -10.88 -10.87 -10.86 -10.85 -10.84 -10.81 -10.80
-10.77 -10.76 -10.74 -10.73 -10.72 -10.71 -10.70 -10.68 -10.68 -10.67
-10.66 -10.64 -10.63 -10.62 -10.62 -10.61 -10.60 -10.59 -10.58 -10.57
-10.56 -10.56 -10.55 -10.54 -10.54 -10.53 -10.53 -10.52 -10.52 -10.51
-10.50 -10.50 -10.50 -10.50 -10.49 -10.49 -10.48 -10.47 -10.47 -10.46
-10.45 -10.45 -10.44 -10.44 -10.44 -10.43 -10.43 -10.42 -10.42 -10.41
-10.40 -10.39 -10.39 -10.38 -10.38 -10.38 -10.38 -10.37 -10.37 -10.36
-10.36 -10.36 -10.36 -10.36 -10.34 -10.34 -10.32 -10.29 -10.29 -10.26
-10.26 -10.24 -10.24 -10.22 -10.21 -10.20 -10.19 -9.91 -9.66 -9.65
-9.64 -9.62 -9.59 -9.56 -9.51 -9.45 -9.37 -9.35 -9.33 -9.32
-9.28 -9.25 -9.20 -9.18 -9.16 -9.00 -8.87 -8.74 -8.65 -8.64
-8.50 -8.46 -8.40 -8.40 -8.39 -8.35 -8.28 -8.27 -8.24 -8.24
-8.23 -8.13 -8.08 -8.08 -8.07 -8.02 -7.97 -7.89 -7.87 -7.75
-7.73 -7.67 -7.61 -7.55 -7.52 -7.50 -7.37 -7.37 -7.34 -7.27
-7.17 -7.13 -7.11 -7.09 -7.07 -7.05 -7.03 -7.01 -6.98 -6.97
-6.96 -6.93 -6.88 -6.86 -6.85 -6.83 -6.83 -6.83 -6.83 -6.83
-6.82 -6.72 -6.69 -6.64 -6.63 -6.62 -6.50 -6.47 -6.43 -6.42
-6.41 -6.41 -6.41 -6.40 -6.40 -6.30 -6.29 -6.29 -6.28 -6.23
-6.16 -5.97 -5.92 -3.64 -3.61 -1.60 -1.58 -1.51 -1.49 -1.37
-1.35 -1.33 -1.32 -0.65 -0.50 -0.44 -0.36 -0.35 -0.30 -0.30
-0.27 -0.27 -0.14 0.61 0.73 0.80 0.89 1.23 1.24 1.25
1.39 1.40 1.40 1.42 1.56 2.24 2.35 2.39 2.48 2.49
2.52 2.54 2.60 2.60 2.63 2.64 2.65 2.67 2.79 2.82
2.85 2.85 2.86 2.95 3.09 3.49 3.65 3.93 4.10 4.10
4.22 4.24 4.34 4.34 4.36 4.56 4.57 4.68 4.78 4.80
4.80 4.81 4.92 6.09 6.14 6.20 6.39 6.40 6.45 6.50
6.58 6.75 6.78 6.78 6.82 6.87 6.87 6.88 6.93 7.01
7.03 7.06 7.06 7.12 7.12 7.14 7.16 7.19 7.20 7.26
7.32 7.38 7.39 7.73 7.73 7.77 7.83 7.96 7.96 7.96
8.04 8.09 8.12 8.19 8.20 8.23 8.26 8.28 8.30 8.33
8.34 8.35 8.40 8.42 8.42 8.46 8.51 8.51 8.52 8.66
8.70 9.40 10.32 11.08 12.97 13.76 14.13 15.28 15.39 15.65
15.76 16.06 16.21 16.62 18.29 21.74 21.75 21.88 21.93 22.02
22.07 22.20 22.28 22.31 22.40 22.42 22.73 23.38 23.54 23.56
23.68 23.72 23.90 24.32 24.48 25.00 26.27 26.32 26.39 26.70
27.96 28.15 28.30 28.33 28.56 28.69 28.72 28.81 28.84 28.93
28.98 29.23 29.25 29.31 29.37 29.41 29.47 29.55 29.55 29.59
29.65 29.74 29.92 30.00 30.09 30.18 30.19 30.33 30.33 30.35
30.39 30.48 30.50 30.55 30.67 30.67 30.68 30.73 30.74 30.78
30.81 30.84 30.85 30.92 30.93 30.95 30.97 31.02 31.04 31.05
31.08 31.19 31.20 31.27 31.27 31.28 31.43 31.53 31.62 31.63
31.64 31.65 31.66 31.68 31.74 31.87 32.05 32.18 32.37 32.53
32.63 32.67 32.72 32.75 32.90 32.96 33.02 33.05 33.07 33.11
33.13 33.14 33.14 33.15 33.20 33.21 33.24 33.28 33.33 33.36
33.39 33.44 33.47 33.49 33.84 33.94 33.94 33.95 34.03 34.06
34.09 34.19 34.23 34.23 34.24 34.30 34.32 34.39 34.39 34.42
34.46 34.56 34.59 34.94 35.26 35.30 35.33 35.51 35.71 35.74
35.85 35.92 36.03 36.09 36.20 36.50 36.72 36.92 36.94 37.22
37.22 37.46 37.49 37.54 38.08 38.30 38.41 38.62 40.38 40.41
40.42 40.52 42.50 42.57 42.79 42.86 43.40 43.51 44.19 44.24
44.52 44.59 44.63 44.65 44.72 44.96 45.06 45.10 45.25 45.32
45.36 45.41 45.68 45.82 45.84 45.97 46.02 46.06 46.25 46.33
46.46 46.48 46.51 46.58 46.69 46.74 46.80 46.81 46.88 46.92
46.96 47.01 47.05 47.19 47.22 47.23 47.30 47.44 47.57 47.61
47.69 48.06 48.23 48.41 48.47 48.69 48.79 48.85 48.87 49.11
49.20 49.21 49.27 49.27 49.27 49.46 49.48 49.59 49.61 49.62
49.77 49.79 49.91 49.93 49.95 49.95 50.04 50.04 50.06 50.07
50.14 50.22 50.28 50.32 50.35 50.48 50.61 50.62 50.66 50.84
50.96 50.96 50.98 50.99 50.99 51.10 51.24 51.38 51.54 51.54
51.67 51.71 51.73 51.86 51.91 52.09 52.30 52.56 52.65 53.15
53.23 53.25 53.34 53.52 53.97 54.64 54.68 55.07 56.09 56.37
56.49 56.73 56.89 57.13 57.18 57.19 57.87 58.22 58.58 58.67
59.71 59.88 60.30 60.40 60.52 60.73 61.42 62.98 63.35 63.39
63.65 63.84 64.32 64.71 64.75 65.72 65.89 67.48 68.74 98.31
98.34 98.77 99.24 99.30 99.55 102.74 102.97 103.02 103.07 103.60
103.70 103.88 103.95 104.13 104.22 104.29 104.39 104.41 104.45 104.68
104.76 104.76 104.89 104.94 104.97 105.01 105.16 105.18 105.23 105.23
105.31 105.45 105.48 105.57 105.58 105.66 105.78 105.89 105.95 105.99
106.12 106.52 106.57 106.77 107.36 107.41 107.70 107.75 107.78 108.12
108.18 108.37 108.65 108.66 108.66 109.31 109.71 109.83 110.00 110.07
110.18 112.44 112.66 112.75 113.04 113.25 113.52 113.87 113.93 114.20
114.66 115.52 115.57 115.88 116.46 116.65 116.68 116.78 116.86 117.07
117.32 117.34 117.43 117.59 118.05 118.49 118.59 118.64 118.82 118.96
119.00 119.32 119.38 119.65 119.86 119.87 120.04 120.20 120.25 120.34
120.48 120.53 120.67 120.78 120.81 120.88 121.44 121.49 121.60 121.71
121.79 121.87 121.87 122.32 122.33 122.42 122.47 122.65 122.70 122.74
122.77 123.02 123.12 123.39 123.44 123.50 123.55 123.57 123.65 123.65
123.73 123.74 123.75 123.86 124.01 124.19 124.25 124.30 124.44 124.48
124.50 124.52 124.68 124.72 124.75 125.08 125.10 125.11 125.29 125.36
125.39 125.64 126.12 126.18
6 1 -23.31 -22.85 -22.83 -22.79 -22.65 -22.62 -22.61 -22.58 -22.41 -22.39
-22.38 -22.38 -22.37 -22.36 -22.34 -22.30 -22.27 -22.27 -22.26 -22.25
-22.23 -22.22 -22.22 -22.21 -22.21 -22.19 -22.18 -22.16 -22.14 -22.12
-22.10 -22.09 -11.69 -11.44 -11.43 -11.42 -11.40 -11.39 -11.39 -11.39
-11.38 -11.35 -11.35 -11.34 -11.34 -11.32 -11.32 -11.32 -11.29 -11.29
-11.29 -11.29 -11.28 -11.28 -11.27 -11.26 -11.25 -11.25 -11.25 -11.24
-11.23 -11.23 -11.21 -11.21 -11.21 -11.20 -11.20 -11.18 -11.18 -11.17
-11.17 -11.17 -11.16 -11.16 -11.15 -11.15 -11.13 -11.12 -11.11 -11.11
-11.08 -11.06 -11.05 -11.04 -11.03 -11.02 -11.02 -11.01 -11.00 -10.98
-10.97 -10.97 -10.96 -10.96 -10.95 -10.95 -10.94 -10.94 -10.92 -10.92
-10.88 -10.88 -10.88 -10.87 -10.86 -10.83 -10.82 -10.80 -10.78 -10.77
-10.74 -10.74 -10.73 -10.73 -10.69 -10.69 -10.68 -10.68 -10.66 -10.66
-10.66 -10.65 -10.64 -10.63 -10.62 -10.61 -10.60 -10.60 -10.57 -10.56
-10.56 -10.56 -10.55 -10.54 -10.54 -10.53 -10.52 -10.52 -10.52 -10.51
-10.50 -10.49 -10.49 -10.48 -10.47 -10.47 -10.46 -10.46 -10.44 -10.44
-10.44 -10.44 -10.42 -10.42 -10.41 -10.41 -10.40 -10.40 -10.40 -10.40
-10.40 -10.40 -10.39 -10.39 -10.39 -10.38 -10.37 -10.37 -10.37 -10.36
-10.36 -10.35 -10.35 -10.34 -10.33 -10.32 -10.31 -10.30 -10.26 -10.22
-10.21 -10.20 -10.19 -10.19 -10.16 -10.16 -10.14 -10.09 -9.92 -9.89
-9.81 -9.74 -9.73 -9.73 -9.72 -9.43 -9.31 -9.25 -9.23 -9.20
-9.14 -9.12 -9.06 -8.96 -8.93 -8.92 -8.90 -8.88 -8.86 -8.83
-8.83 -8.77 -8.72 -8.71 -8.66 -8.40 -8.34 -8.28 -8.22 -7.98
-7.97 -7.97 -7.80 -7.71 -7.70 -7.70 -7.69 -7.63 -7.63 -7.57
-7.57 -7.53 -7.51 -7.51 -7.46 -7.46 -7.46 -7.43 -7.42 -7.41
-7.38 -7.34 -7.30 -7.27 -7.23 -7.22 -7.21 -7.19 -7.19 -7.17
-7.13 -7.05 -6.90 -6.89 -6.89 -6.81 -6.79 -6.78 -6.77 -6.75
-6.75 -6.68 -6.67 -6.66 -6.64 -6.62 -6.61 -6.55 -6.48 -6.48
-6.47 -6.38 -6.38 -6.37 -6.37 -6.30 -6.24 -6.23 -6.21 -5.99
-5.99 -5.95 -5.91 -3.03 -3.01 -3.00 -3.00 -1.23 -1.19 -1.17
-1.15 -1.14 -1.11 -1.11 -1.11 -0.09 -0.05 -0.05 0.06 0.07
0.12 0.13 0.15 0.86 0.89 0.93 0.97 0.99 1.03 1.04
1.10 1.20 1.34 1.34 1.36 1.93 2.04 2.04 2.07 2.14
2.14 2.19 2.24 2.37 2.39 2.41 2.59 2.92 3.09 3.17
3.21 3.34 3.34 3.36 3.36 3.37 3.41 3.50 3.53 3.54
3.54 3.60 3.88 5.15 5.23 5.34 5.36 5.38 5.42 5.48
5.57 5.62 5.66 5.73 5.76 5.79 5.95 5.97 5.98 6.02
6.06 6.08 6.14 6.61 6.63 6.67 6.81 6.85 6.92 7.02
7.08 7.16 7.30 7.30 7.32 7.33 7.41 7.44 7.48 7.56
7.61 7.67 7.67 7.70 7.75 7.93 7.94 7.99 8.02 8.04
8.08 8.09 8.11 8.11 8.15 8.15 8.21 8.22 8.23 8.24
8.25 8.28 8.30 8.31 8.33 8.36 8.37 8.42 8.46 8.47
8.48 9.83 10.33 13.60 13.68 14.21 14.55 15.15 15.19 15.73
15.84 15.98 16.32 17.00 17.15 17.35 17.71 18.88 19.15 20.18
20.80 21.67 21.71 21.71 21.80 22.26 22.69 22.99 23.70 23.76
23.98 24.49 25.89 26.32 26.33 26.34 26.55 26.55 26.64 26.72
28.09 28.21 28.24 28.28 28.29 28.40 28.40 28.48 28.68 28.72
28.86 29.29 29.36 29.36 29.41 29.44 29.48 29.63 29.70 29.74
29.84 29.92 30.11 30.19 30.32 30.41 30.41 30.48 30.49 30.53
30.58 30.59 30.65 30.70 30.75 30.76 30.77 30.79 30.80 30.80
30.83 30.85 30.97 31.03 31.04 31.09 31.15 31.16 31.26 31.26
31.26 31.28 31.29 31.45 31.55 31.56 31.59 31.69 31.76 31.80
31.82 31.82 31.84 31.85 31.89 31.93 32.03 32.12 32.12 32.22
32.31 32.32 32.40 32.46 32.48 32.51 32.71 32.96 33.07 33.11
33.12 33.12 33.16 33.22 33.23 33.39 33.41 33.61 33.64 33.69
33.70 33.72 33.75 33.80 33.90 33.94 33.96 34.02 34.06 34.12
34.14 34.14 34.17 34.19 34.26 34.27 34.30 34.32 34.36 34.38
34.39 34.45 34.46 34.49 34.55 34.58 34.66 35.36 35.49 35.57
35.66 35.70 35.72 35.88 35.99 36.04 36.23 36.33 36.47 36.59
36.71 36.80 37.44 37.46 38.40 39.01 39.04 39.15 39.41 39.59
40.48 40.83 41.14 41.85 42.92 43.02 43.29 43.31 43.66 43.75
43.99 44.14 44.25 44.25 44.29 44.60 44.84 45.47 45.51 45.60
45.61 45.68 45.91 45.97 46.21 46.25 46.31 46.31 46.40 46.46
46.62 46.74 46.87 47.10 47.11 47.14 47.33 47.34 47.41 47.56
47.62 47.64 47.72 47.75 47.77 47.90 47.94 47.97 47.99 48.06
48.10 48.15 48.17 48.18 48.31 48.35 48.39 48.40 48.43 48.44
48.48 48.61 48.62 48.64 48.85 48.87 48.91 49.06 49.17 49.20
49.40 49.50 49.52 49.65 49.70 49.84 49.86 49.95 50.03 50.03
50.22 50.31 50.40 50.41 50.51 50.51 50.53 50.77 50.78 51.00
51.10 51.18 51.28 51.39 51.44 51.54 51.61 51.62 51.64 51.69
51.80 51.91 51.95 51.96 51.97 52.05 52.10 52.25 52.30 52.53
52.79 52.84 53.09 53.62 54.46 54.96 56.71 56.74 57.07 57.16
57.41 57.68 57.71 57.94 58.60 59.41 59.48 59.61 59.70 59.75
60.23 60.34 60.51 60.55 60.74 60.85 61.05 61.29 61.50 62.06
62.22 62.22 62.87 62.97 63.20 64.65 64.94 67.71 68.73 99.41
99.44 99.50 99.66 99.87 100.10 100.25 100.42 100.50 100.65 101.07
101.09 103.20 103.41 103.52 103.53 103.83 103.87 104.04 104.05 104.23
104.34 104.39 104.45 104.47 104.64 104.65 105.08 105.48 105.51 105.52
105.60 105.64 105.73 106.08 106.11 106.18 106.33 106.43 106.82 106.93
106.99 106.99 107.00 107.04 107.14 107.90 108.11 108.13 108.13 108.42
108.55 108.82 108.84 108.93 109.17 109.18 109.19 109.42 109.52 109.54
109.75 112.00 112.20 112.92 112.96 113.93 115.06 115.31 115.52 115.65
115.68 115.96 116.01 116.25 116.32 116.33 116.35 116.83 117.16 117.25
117.35 117.38 117.57 117.60 117.60 117.75 118.03 118.29 118.36 118.76
118.87 118.97 118.99 119.07 119.20 119.65 119.99 120.11 120.56 120.62
120.68 120.72 120.88 121.06 121.40 121.44 121.63 121.79 121.86 122.00
122.06 122.27 122.29 122.37 122.41 122.49 122.50 122.59 122.59 122.66
122.70 122.73 122.76 122.80 122.91 122.98 123.04 123.11 123.27 123.45
123.59 123.66 123.85 123.90 123.92 123.98 124.20 124.37 124.41 124.45
124.58 124.62 124.63 124.70 124.93 124.97 125.24 125.27 125.27 125.38
125.89 126.01 126.16 126.38
7 1 -23.31 -22.83 -22.83 -22.83 -22.62 -22.61 -22.61 -22.52 -22.46 -22.46
-22.41 -22.41 -22.40 -22.40 -22.30 -22.28 -22.26 -22.25 -22.23 -22.23
-22.23 -22.22 -22.20 -22.18 -22.18 -22.18 -22.16 -22.16 -22.16 -22.14
-22.14 -22.13 -11.68 -11.43 -11.43 -11.41 -11.40 -11.40 -11.40 -11.37
-11.37 -11.37 -11.35 -11.35 -11.35 -11.34 -11.33 -11.33 -11.32 -11.32
-11.32 -11.31 -11.31 -11.30 -11.27 -11.26 -11.26 -11.26 -11.25 -11.24
-11.23 -11.21 -11.19 -11.19 -11.17 -11.17 -11.17 -11.16 -11.15 -11.14
-11.13 -11.13 -11.12 -11.12 -11.12 -11.11 -11.09 -11.09 -11.08 -11.08
-11.07 -11.06 -11.06 -11.05 -11.04 -11.04 -11.03 -11.02 -11.01 -11.00
-11.00 -11.00 -10.99 -10.99 -10.99 -10.98 -10.98 -10.98 -10.95 -10.95
-10.95 -10.89 -10.86 -10.86 -10.82 -10.81 -10.79 -10.79 -10.77 -10.76
-10.76 -10.76 -10.75 -10.73 -10.71 -10.71 -10.69 -10.69 -10.67 -10.67
-10.64 -10.64 -10.63 -10.62 -10.60 -10.60 -10.60 -10.60 -10.57 -10.57
-10.57 -10.57 -10.54 -10.54 -10.54 -10.54 -10.53 -10.51 -10.51 -10.50
-10.49 -10.49 -10.48 -10.48 -10.48 -10.48 -10.48 -10.47 -10.47 -10.46
-10.45 -10.44 -10.44 -10.43 -10.43 -10.42 -10.42 -10.41 -10.41 -10.40
-10.40 -10.40 -10.39 -10.38 -10.38 -10.38 -10.37 -10.37 -10.37 -10.36
-10.33 -10.33 -10.31 -10.30 -10.30 -10.30 -10.28 -10.28 -10.22 -10.22
-10.22 -10.21 -10.21 -10.18 -10.17 -10.16 -10.16 -10.08 -9.82 -9.82
-9.78 -9.69 -9.67 -9.67 -9.66 -9.58 -9.41 -9.39 -9.39 -9.18
-9.10 -9.10 -9.03 -8.91 -8.91 -8.91 -8.87 -8.82 -8.79 -8.77
-8.73 -8.73 -8.71 -8.71 -8.70 -8.46 -8.43 -8.43 -8.34 -8.06
-8.03 -8.03 -7.79 -7.79 -7.79 -7.79 -7.76 -7.76 -7.73 -7.68
-7.58 -7.55 -7.43 -7.43 -7.41 -7.41 -7.40 -7.34 -7.34 -7.25
-7.22 -7.22 -7.19 -7.17 -7.16 -7.15 -7.15 -7.15 -7.08 -7.08
-7.01 -6.99 -6.99 -6.98 -6.93 -6.93 -6.90 -6.90 -6.88 -6.75
-6.74 -6.71 -6.71 -6.65 -6.65 -6.64 -6.60 -6.50 -6.49 -6.49
-6.42 -6.41 -6.41 -6.38 -6.38 -6.38 -6.38 -6.36 -6.35 -5.85
-5.85 -5.80 -5.77 -2.96 -2.95 -2.93 -2.93 -1.35 -1.29 -1.29
-1.24 -1.23 -1.19 -1.19 -1.16 0.02 0.02 0.06 0.14 0.19
0.19 0.20 0.22 0.85 0.85 0.96 1.01 1.05 1.05 1.11
1.16 1.29 1.48 1.56 1.56 1.84 1.84 1.95 1.96 2.02
2.04 2.04 2.10 2.31 2.31 2.33 2.47 3.07 3.07 3.11
3.11 3.17 3.17 3.24 3.50 3.58 3.62 3.62 3.66 3.73
3.73 3.82 3.97 4.69 4.88 4.88 4.89 5.15 5.23 5.23
5.40 5.66 5.72 5.78 5.78 5.91 5.98 6.05 6.05 6.07
6.12 6.20 6.20 6.21 6.27 6.27 6.38 6.40 6.77 7.15
7.15 7.26 7.27 7.30 7.30 7.51 7.51 7.60 7.62 7.62
7.65 7.69 7.70 7.79 7.90 7.90 7.98 7.98 8.03 8.04
8.04 8.09 8.09 8.11 8.12 8.16 8.28 8.28 8.44 8.45
8.45 8.49 8.49 8.52 8.52 8.54 8.57 8.72 8.72 8.75
8.88 9.89 10.27 13.90 13.90 14.85 14.85 14.88 16.03 16.37
16.37 16.45 16.77 17.30 17.30 17.71 18.31 18.70 19.77 20.59
20.59 22.06 22.15 22.15 22.33 22.42 22.52 22.54 22.54 22.68
22.84 22.86 22.86 23.27 23.27 23.45 24.14 24.38 24.38 25.22
27.37 28.02 28.02 28.04 28.13 28.16 28.18 28.18 28.29 28.32
28.64 28.64 28.93 28.93 29.48 29.84 29.97 29.97 29.97 30.06
30.09 30.12 30.12 30.13 30.18 30.20 30.20 30.24 30.56 30.56
30.57 30.60 30.77 30.83 30.91 30.92 30.92 30.93 31.04 31.04
31.25 31.31 31.41 31.50 31.50 31.62 31.62 31.64 31.76 31.76
31.77 31.80 31.89 31.99 32.18 32.18 32.18 32.19 32.20 32.22
32.22 32.23 32.31 32.31 32.32 32.37 32.37 32.39 32.48 32.48
32.50 32.58 32.58 32.59 32.61 32.71 32.85 32.87 32.87 33.02
33.03 33.05 33.05 33.16 33.18 33.19 33.22 33.22 33.22 33.28
33.28 33.35 33.50 33.55 33.55 33.63 33.64 33.64 33.76 33.77
33.79 33.79 33.97 34.00 34.05 34.05 34.09 34.16 34.19 34.64
34.64 34.77 34.80 34.88 34.89 35.18 35.18 35.33 35.33 35.45
35.46 35.52 35.53 35.66 35.66 36.40 36.40 36.51 36.63 36.91
36.91 37.01 37.96 38.29 39.22 39.22 40.75 40.84 41.10 41.10
41.31 41.79 41.79 42.51 42.81 42.81 43.17 43.41 43.49 43.65
43.65 43.99 43.99 44.17 44.21 44.63 45.08 45.08 45.13 45.15
45.27 45.34 45.34 45.48 45.61 45.83 45.86 45.86 45.98 46.02
46.14 46.14 46.15 46.46 46.57 46.57 46.60 46.68 46.79 46.79
47.03 47.14 47.38 47.38 47.49 47.58 47.60 47.70 47.74 47.74
47.84 47.88 47.88 48.09 48.09 48.28 48.34 48.48 48.56 48.56
48.69 48.77 48.77 48.80 48.87 48.99 49.04 49.12 49.12 49.27
49.39 49.69 49.75 49.75 49.79 49.79 49.88 50.04 50.13 50.13
50.21 50.21 50.23 50.26 50.27 50.43 50.52 50.52 51.05 51.05
51.18 51.19 51.23 51.39 51.39 51.50 51.53 51.65 51.67 51.67
52.14 52.20 52.35 52.35 52.48 52.48 52.75 52.75 52.91 52.95
52.95 53.25 54.12 54.12 54.17 55.10 55.66 56.06 56.06 56.18
56.18 56.24 56.84 56.97 57.94 58.32 58.63 58.63 59.36 59.36
59.84 59.86 61.17 61.49 61.64 61.64 61.72 62.26 62.55 62.57
62.57 64.59 64.67 64.67 64.73 65.22 65.22 67.88 68.65 98.97
99.07 99.07 99.43 100.21 100.28 100.28 100.36 100.65 100.65 100.98
101.24 103.15 103.29 103.29 103.46 103.54 103.54 103.57 103.71 103.71
103.84 103.84 103.91 104.24 104.24 104.69 104.83 105.23 105.23 105.38
105.39 105.53 105.53 106.09 106.61 107.25 107.25 107.40 107.49 107.51
107.73 107.73 107.73 107.77 107.84 107.84 108.00 108.00 108.11 108.22
108.26 108.41 108.46 108.46 108.51 108.87 108.87 108.89 109.15 109.22
109.22 112.83 112.97 113.48 113.77 113.77 114.43 114.43 114.81 114.81
114.82 114.88 115.17 115.65 115.73 116.10 116.10 116.31 116.31 116.35
116.99 117.37 117.86 117.87 117.87 118.21 118.24 118.50 118.53 118.53
119.49 119.49 119.66 119.68 119.94 119.94 120.42 120.61 120.72 120.80
120.80 120.81 120.98 120.98 121.19 121.29 121.32 121.53 121.53 121.56
121.71 122.01 122.13 122.17 122.30 122.30 122.41 122.42 122.46 122.54
122.54 122.58 123.00 123.00 123.27 123.33 123.50 123.50 123.53 123.54
123.69 123.69 123.91 123.91 123.93 124.07 124.38 124.41 124.47 124.47
124.48 124.61 124.84 124.90 124.96 124.96 125.10 125.10 125.36 125.45
125.77 125.78 125.78 125.99
8 1 -23.30 -22.84 -22.82 -22.82 -22.60 -22.60 -22.58 -22.54 -22.53 -22.53
-22.50 -22.36 -22.29 -22.29 -22.27 -22.27 -22.26 -22.25 -22.24 -22.24
-22.23 -22.22 -22.21 -22.21 -22.18 -22.18 -22.17 -22.17 -22.17 -22.16
-22.14 -22.14 -11.68 -11.41 -11.41 -11.39 -11.39 -11.38 -11.37 -11.37
-11.36 -11.34 -11.34 -11.34 -11.34 -11.34 -11.31 -11.31 -11.31 -11.31
-11.29 -11.29 -11.29 -11.29 -11.27 -11.27 -11.26 -11.26 -11.26 -11.26
-11.25 -11.25 -11.24 -11.23 -11.21 -11.21 -11.21 -11.20 -11.19 -11.19
-11.19 -11.18 -11.18 -11.17 -11.15 -11.15 -11.14 -11.14 -11.12 -11.12
-11.04 -11.04 -11.04 -11.01 -11.00 -10.99 -10.99 -10.99 -10.98 -10.97
-10.95 -10.94 -10.94 -10.93 -10.93 -10.93 -10.91 -10.89 -10.88 -10.87
-10.87 -10.87 -10.86 -10.84 -10.84 -10.80 -10.80 -10.80 -10.78 -10.78
-10.78 -10.77 -10.77 -10.75 -10.75 -10.75 -10.74 -10.74 -10.73 -10.73
-10.72 -10.71 -10.70 -10.70 -10.70 -10.68 -10.68 -10.64 -10.56 -10.56
-10.56 -10.56 -10.56 -10.53 -10.53 -10.52 -10.52 -10.52 -10.50 -10.50
-10.48 -10.48 -10.48 -10.47 -10.47 -10.46 -10.45 -10.45 -10.44 -10.44
-10.41 -10.41 -10.41 -10.41 -10.39 -10.39 -10.39 -10.39 -10.39 -10.39
-10.39 -10.38 -10.38 -10.38 -10.37 -10.37 -10.37 -10.36 -10.36 -10.34
-10.33 -10.33 -10.33 -10.33 -10.32 -10.29 -10.29 -10.29 -10.29 -10.27
-10.27 -10.27 -10.25 -10.25 -10.23 -10.23 -10.23 -9.93 -9.61 -9.56
-9.55 -9.55 -9.46 -9.46 -9.41 -9.32 -9.31 -9.30 -9.30 -9.30
-9.27 -9.27 -9.27 -9.25 -9.25 -9.23 -9.21 -9.21 -9.19 -9.19
-9.19 -8.43 -8.42 -8.42 -8.15 -8.14 -8.14 -8.11 -8.08 -8.01
-7.92 -7.89 -7.86 -7.86 -7.69 -7.68 -7.68 -7.64 -7.58 -7.58
-7.58 -7.54 -7.52 -7.52 -7.46 -7.46 -7.44 -7.43 -7.43 -7.43
-7.40 -7.39 -7.39 -7.29 -7.29 -7.23 -7.21 -7.12 -7.10 -7.10
-7.09 -7.05 -7.04 -7.02 -7.02 -7.01 -7.01 -7.00 -6.98 -6.96
-6.96 -6.85 -6.84 -6.81 -6.79 -6.79 -6.76 -6.44 -6.35 -6.35
-6.23 -6.16 -6.16 -6.15 -6.15 -6.08 -6.08 -6.00 -6.00 -5.93
-5.93 -5.93 -5.92 -2.57 -2.55 -2.55 -2.53 -2.53 -2.50 -2.49
-2.49 0.17 0.17 0.19 0.24 0.25 0.27 0.27 0.30 0.39
0.43 0.43 0.48 0.49 0.49 0.51 0.52 0.54 0.54 0.55
0.57 0.61 0.61 0.67 0.86 2.33 2.35 2.35 2.43 2.54
2.56 2.56 2.62 2.62 2.65 2.71 2.78 2.80 2.81 2.81
2.81 2.83 2.90 2.90 2.95 2.96 2.96 2.96 3.33 4.44
4.45 4.45 4.54 4.71 4.71 4.75 4.78 5.30 5.38 5.48
5.56 5.63 5.63 5.66 5.66 5.79 5.83 5.83 5.91 6.03
6.06 6.14 6.17 6.18 6.18 6.20 6.24 6.24 6.28 6.28
6.42 7.29 7.51 7.51 7.55 7.86 7.89 7.92 7.92 7.92
7.97 7.97 7.97 7.97 8.08 8.08 8.08 8.10 8.13 8.16
8.16 8.19 8.21 8.21 8.23 8.24 8.24 8.27 8.43 8.43
8.46 8.48 8.53 8.56 8.56 8.56 8.69 8.69 8.69 8.70
8.82 9.78 10.26 14.30 14.30 14.81 14.95 14.95 15.45 18.03
18.03 18.06 18.19 18.19 18.21 18.22 18.25 18.25 18.31 18.45
18.51 18.67 18.72 18.72 19.88 19.88 20.12 21.21 21.55 22.28
22.32 22.32 22.89 23.04 23.04 23.04 23.82 23.84 24.82 24.82
27.36 28.32 28.39 28.39 28.46 28.46 28.57 28.88 29.70 29.99
29.99 30.07 30.11 30.11 30.14 30.20 30.23 30.23 30.24 30.25
30.29 30.30 30.30 30.30 30.35 30.35 30.36 30.48 30.55 30.57
30.57 30.58 30.78 30.91 31.12 31.17 31.17 31.20 31.23 31.23
31.28 31.28 31.28 31.46 31.46 31.46 31.52 31.52 31.54 31.56
31.59 31.59 31.67 31.67 31.71 31.80 31.84 31.86 31.93 31.93
31.94 31.94 32.02 32.09 32.17 32.18 32.20 32.20 32.35 32.39
32.44 32.53 32.53 32.55 32.55 32.57 32.85 32.87 33.01 33.01
33.12 33.19 33.19 33.24 33.25 33.25 33.25 33.28 33.39 33.42
33.46 33.46 33.48 33.49 33.51 33.51 33.82 34.04 34.04 34.29
34.34 34.34 34.34 34.37 34.45 34.48 34.49 34.55 34.55 34.64
34.72 34.72 35.10 35.13 35.13 35.19 35.25 35.25 35.26 35.28
35.30 35.36 35.42 35.43 35.46 35.48 35.48 35.64 35.64 37.91
37.91 38.27 40.70 40.76 40.94 40.94 41.14 41.18 41.27 41.27
41.37 41.47 41.47 41.48 41.70 41.72 41.72 41.74 41.74 41.79
41.80 42.16 43.24 43.24 43.50 43.89 44.43 45.53 45.53 45.53
45.95 46.15 46.30 46.37 46.37 46.47 46.54 46.57 46.62 46.62
46.68 46.86 46.86 46.88 47.01 47.03 47.03 47.08 47.15 47.15
47.20 47.20 47.22 47.36 47.36 47.37 47.41 47.42 47.47 47.66
47.75 47.77 47.77 47.89 48.10 48.10 48.39 48.39 48.39 48.40
48.75 48.77 48.78 48.78 48.84 49.00 49.00 49.04 49.12 49.28
49.28 49.29 49.50 49.71 50.04 50.12 50.12 50.19 50.27 50.27
50.33 50.44 50.44 50.44 50.49 50.50 50.64 50.70 50.70 51.01
51.04 51.04 51.08 51.10 51.42 51.42 51.53 51.71 51.85 51.85
51.87 51.90 52.07 52.07 52.10 52.19 52.19 52.33 52.83 52.83
53.34 53.95 54.01 54.08 54.08 54.74 55.47 55.49 56.19 56.19
58.88 59.77 59.94 59.94 59.99 59.99 60.00 60.25 60.51 60.54
60.64 60.64 60.77 60.77 60.83 60.90 60.90 60.93 61.04 61.14
61.82 61.84 62.14 62.14 62.41 65.09 65.09 67.82 68.71 100.15
100.23 100.23 100.36 100.49 100.56 100.56 100.88 100.91 100.91 101.03
101.04 101.04 101.04 101.11 101.18 101.26 101.26 101.40 101.77 101.77
101.96 103.33 103.36 106.02 106.14 106.14 106.15 106.32 106.32 106.53
106.68 106.98 107.12 107.33 107.33 107.37 107.44 107.46 107.48 107.58
107.58 107.62 107.69 107.69 107.76 107.76 107.82 107.82 107.91 108.00
108.01 108.13 108.14 108.16 108.16 108.36 108.36 108.36 108.64 108.64
108.74 112.87 113.89 113.89 114.42 114.46 114.53 114.60 114.60 114.79
114.94 114.95 114.95 114.96 115.16 115.22 115.30 115.37 115.37 115.42
115.42 115.67 116.51 116.78 116.78 118.46 118.73 118.73 119.27 119.64
119.64 119.65 119.99 120.42 120.81 120.98 120.98 121.12 121.20 121.21
121.27 121.29 121.31 121.34 121.35 121.35 121.50 121.50 121.55 121.70
121.70 121.89 121.89 122.26 122.36 122.36 122.36 122.52 122.65 122.65
122.77 122.87 122.87 122.89 122.95 123.01 123.04 123.13 123.18 123.18
123.21 123.34 123.41 123.44 123.44 123.57 123.57 123.81 124.02 124.02
124.69 124.74 125.09 125.09 125.22 125.49 125.49 125.66 125.82 125.87
125.88 126.32 126.35 126.35
siesta: Fermi energy = -3.653438 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 = -6265.320773
siesta: Eions = 70769.615775
siesta: Ena = 5966.484051
siesta: Ekin = 58035.157360
siesta: Enl = -43183.251582
siesta: DEna = -87.131530
siesta: DUscf = 25.217370
siesta: DUext = 0.000000
siesta: Exc = -10039.654438
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -60052.794805
siesta: Etot = -60052.794543
siesta: FreeEng = -60052.808857
siesta: Final energy (eV):
siesta: Band Struct. = -6265.320773
siesta: Kinetic = 58035.157360
siesta: Hartree = 19160.473566
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -10039.654438
siesta: Ion-electron = -89652.521986
siesta: Ion-ion = -37556.249045
siesta: Ekinion = 0.000000
siesta: Total = -60052.794543
siesta: Stress tensor (static) (eV/Ang**3):
siesta: 0.039491 -0.000000 0.000001
siesta: -0.000000 0.013100 0.000001
siesta: 0.000001 0.000001 0.013100
siesta: Cell volume = 846.664868 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: -0.00023849 -0.00023948 Ry/Bohr**3
siesta: -0.02189711 -0.02198833 eV/Ang**3
siesta: -35.08341780 -35.22957663 kBar
(Free)E+ p_basis*V_orbitals = -60025.783041
(Free)Eharris+ p_basis*V_orbitals = -60025.783351
Hirshfeld Net Atomic Populations:
Atom # Qatom Species
1 0.332 Zn
2 0.342 Zn
3 0.344 Zn
4 0.342 Zn
5 -0.353 O
6 -0.350 O
7 -0.350 O
8 -0.354 O
9 0.356 Zn
10 0.356 Zn
11 0.344 Zn
12 0.342 Zn
13 -0.351 O
14 -0.325 O
15 -0.353 O
16 -0.351 O
17 0.355 Zn
18 0.342 Zn
19 0.351 Zn
20 0.342 Zn
21 -0.353 O
22 -0.351 O
23 -0.351 O
24 -0.325 O
25 0.343 Zn
26 0.356 Zn
27 0.351 Zn
28 0.342 Zn
29 -0.350 O
30 -0.354 O
31 -0.353 O
32 -0.350 O
33 0.356 Zn
34 0.342 Zn
35 0.344 Zn
36 0.356 Zn
37 -0.351 O
38 -0.353 O
39 -0.325 O
40 -0.351 O
41 0.347 Zn
42 0.356 Zn
43 0.344 Zn
44 0.356 Zn
45 -0.354 O
46 -0.350 O
47 -0.350 O
48 -0.353 O
49 0.343 Zn
50 0.342 Zn
51 0.351 Zn
52 0.356 Zn
53 -0.350 O
54 -0.353 O
55 -0.354 O
56 -0.350 O
57 0.356 Zn
58 0.351 Zn
59 0.356 Zn
60 -0.325 O
61 -0.351 O
62 -0.351 O
63 -0.353 O
64 0.344 Al
Voronoi Net Atomic Populations:
Atom # Qatom Species
1 0.411 Zn
2 0.421 Zn
3 0.423 Zn
4 0.421 Zn
5 -0.433 O
6 -0.431 O
7 -0.431 O
8 -0.435 O
9 0.434 Zn
10 0.434 Zn
11 0.423 Zn
12 0.421 Zn
13 -0.430 O
14 -0.404 O
15 -0.434 O
16 -0.430 O
17 0.434 Zn
18 0.421 Zn
19 0.429 Zn
20 0.421 Zn
21 -0.434 O
22 -0.430 O
23 -0.430 O
24 -0.404 O
25 0.423 Zn
26 0.434 Zn
27 0.429 Zn
28 0.421 Zn
29 -0.431 O
30 -0.435 O
31 -0.433 O
32 -0.431 O
33 0.434 Zn
34 0.421 Zn
35 0.423 Zn
36 0.434 Zn
37 -0.430 O
38 -0.434 O
39 -0.404 O
40 -0.430 O
41 0.429 Zn
42 0.434 Zn
43 0.423 Zn
44 0.434 Zn
45 -0.435 O
46 -0.431 O
47 -0.431 O
48 -0.433 O
49 0.423 Zn
50 0.421 Zn
51 0.429 Zn
52 0.434 Zn
53 -0.431 O
54 -0.433 O
55 -0.435 O
56 -0.431 O
57 0.434 Zn
58 0.429 Zn
59 0.434 Zn
60 -0.404 O
61 -0.430 O
62 -0.430 O
63 -0.434 O
64 0.478 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 = 102 MB
* Maximum dynamic memory allocated : Node 1 = 99 MB
* Maximum dynamic memory allocated : Node 2 = 95 MB
* Maximum dynamic memory allocated : Node 3 = 96 MB
* Maximum dynamic memory allocated : Node 4 = 97 MB
* Maximum dynamic memory allocated : Node 5 = 97 MB
* Maximum dynamic memory allocated : Node 6 = 95 MB
* Maximum dynamic memory allocated : Node 7 = 95 MB
* Maximum dynamic memory allocated : Node 8 = 97 MB
* Maximum dynamic memory allocated : Node 9 = 96 MB
* Maximum dynamic memory allocated : Node 10 = 95 MB
* Maximum dynamic memory allocated : Node 11 = 95 MB
* Maximum memory occured during cdiag
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 24971.645 24971.645 100.00
timer: Setup 1 26.427 26.427 0.11
timer: bands 1 0.012 0.012 0.00
timer: writewave 2 43.059 86.117 0.34
timer: KSV_init 1 0.003 0.003 0.00
timer: IterMD 18 1340.411 24127.400 96.62
timer: hsparse 18 1.378 24.796 0.10
timer: overlap 18 1.384 24.917 0.10
timer: IterSCF 132 170.046 22446.109 89.89
timer: kinefsm 36 0.894 32.175 0.13
timer: nlefsm 36 14.815 533.337 2.14
timer: DHSCF 151 42.428 6406.686 25.66
timer: DHSCF1 1 2.109 2.109 0.01
timer: DHSCF2 18 85.267 1534.800 6.15
timer: REORD 1257 0.002 2.569 0.01
timer: POISON 169 0.315 53.219 0.21
timer: DHSCF3 151 28.645 4325.415 17.32
timer: rhoofd 151 12.485 1885.181 7.55
timer: cellXC 151 2.298 346.928 1.39
timer: vmat 150 12.415 1862.298 7.46
timer: MolMec 36 0.000 0.001 0.00
timer: diagon 132 120.437 15897.659 63.66
timer: c-eigval 1056 5.606 5920.045 23.71
timer: c-buildHS 1056 0.040 42.638 0.17
timer: cdiag 2129 6.212 13224.549 52.96
timer: cdiag1 2129 0.737 1569.075 6.28
timer: cdiag2 2129 2.343 4988.887 19.98
timer: cdiag3 2129 2.782 5922.774 23.72
timer: cdiag4 2128 0.145 308.139 1.23
timer: c-eigvec 1064 6.863 7302.032 29.24
timer: c-buildD 1056 2.583 2727.410 10.92
timer: DHSCF4 18 30.145 542.617 2.17
timer: dfscf 18 25.449 458.090 1.83
timer: overfsm 18 0.410 7.380 0.03
timer: pdos 1 554.784 554.784 2.22
timer: optical 1 122.589 122.589 0.49
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 2085.761 2085.761 100.00
elaps: Setup 1 2.280 2.280 0.11
elaps: bands 1 0.001 0.001 0.00
elaps: writewave 2 3.631 7.262 0.35
elaps: KSV_init 1 0.001 0.001 0.00
elaps: IterMD 18 111.950 2015.108 96.61
elaps: hsparse 18 0.139 2.495 0.12
elaps: overlap 18 0.136 2.453 0.12
elaps: IterSCF 132 14.203 1874.768 89.88
elaps: kinefsm 36 0.090 3.253 0.16
elaps: nlefsm 36 1.404 50.527 2.42
elaps: DHSCF 151 3.553 536.519 25.72
elaps: DHSCF1 1 0.181 0.181 0.01
elaps: DHSCF2 18 7.110 127.989 6.14
elaps: REORD 1257 0.000 0.232 0.01
elaps: POISON 169 0.026 4.458 0.21
elaps: DHSCF3 151 2.389 360.803 17.30
elaps: rhoofd 151 1.090 164.551 7.89
elaps: cellXC 151 0.191 28.865 1.38
elaps: vmat 150 1.036 155.330 7.45
elaps: MolMec 36 0.000 0.000 0.00
elaps: diagon 132 10.056 1327.440 63.64
elaps: c-eigval 1056 0.468 493.977 23.68
elaps: c-buildHS 1056 0.004 4.282 0.21
elaps: cdiag 2129 0.511 1088.645 52.19
elaps: cdiag1 2129 0.062 131.176 6.29
elaps: cdiag2 2129 0.195 416.080 19.95
elaps: cdiag3 2129 0.232 494.371 23.70
elaps: cdiag4 2128 0.010 21.636 1.04
elaps: c-eigvec 1064 0.560 595.718 28.56
elaps: c-buildD 1056 0.229 241.645 11.59
elaps: DHSCF4 18 2.633 47.396 2.27
elaps: dfscf 18 2.227 40.083 1.92
elaps: overfsm 18 0.044 0.796 0.04
elaps: pdos 1 56.451 56.451 2.71
elaps: optical 1 0.004 0.004 0.00
>> End of run: 31-MAY-2017 17:50:10