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 16:50:54
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel Al-subs-nuexp-zincblende222
NumberOfAtoms 64
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 8 O
2 30 Zn
3 13 Al
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeParameters
9.83585516 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: 4.64570 4.34177 0.00703 2 2
siesta: 0.00753 4.34177 4.34177 2 3
siesta: 4.64570 0.00704 4.34177 2 4
siesta: 2.32777 2.17548 2.17548 1 5
siesta: 6.97582 6.51945 2.17999 1 6
siesta: 6.97582 2.17999 6.51945 1 7
siesta: 2.33259 6.51945 6.51945 1 8
siesta: -0.00000 -0.00000 8.68555 2 9
siesta: 4.65418 4.34970 8.65304 2 10
siesta: -0.00753 4.34177 13.02933 2 11
siesta: 4.64570 -0.00704 13.02933 2 12
siesta: 2.35680 2.20261 10.84698 1 13
siesta: 7.18080 6.71103 10.66007 1 14
siesta: 6.98082 2.20261 15.16849 1 15
siesta: 2.35679 6.52412 15.16849 1 16
siesta: 9.29354 -0.00000 -0.00000 2 17
siesta: 13.94138 4.34177 -0.00704 2 18
siesta: 9.25875 4.34970 4.34970 2 19
siesta: 13.94138 -0.00704 4.34177 2 20
siesta: 11.60626 2.20261 2.20261 1 21
siesta: 16.23029 6.52413 2.20261 1 22
siesta: 16.23029 2.20261 6.52412 1 23
siesta: 11.40628 6.71103 6.71103 1 24
siesta: 9.29354 0.00000 8.68555 2 25
siesta: 13.93290 4.34970 8.71806 2 26
siesta: 9.32833 4.34970 13.02140 2 27
siesta: 13.94138 0.00704 13.02933 2 28
siesta: 11.61126 2.17999 10.85165 1 29
siesta: 16.25449 6.51945 10.85165 1 30
siesta: 16.25932 2.17548 15.19562 1 31
siesta: 11.61126 6.51945 15.19111 1 32
siesta: -0.00000 8.68555 -0.00000 2 33
siesta: 4.64570 13.02933 -0.00704 2 34
siesta: -0.00753 13.02933 4.34177 2 35
siesta: 4.65418 8.65304 4.34970 2 36
siesta: 2.35680 10.84697 2.20261 1 37
siesta: 6.98081 15.16849 2.20261 1 38
siesta: 7.18080 10.66007 6.71103 1 39
siesta: 2.35680 15.16849 6.52412 1 40
siesta: 0.00000 8.68555 8.68555 2 41
siesta: 4.65418 13.02141 8.71806 2 42
siesta: 0.00754 13.02933 13.02933 2 43
siesta: 4.65418 8.71806 13.02140 2 44
siesta: 2.33259 10.85165 10.85165 1 45
siesta: 6.97582 15.19112 10.85165 1 46
siesta: 6.97582 10.85165 15.19111 1 47
siesta: 2.32776 15.19562 15.19562 1 48
siesta: 9.29354 8.68555 0.00000 2 49
siesta: 13.94138 13.02933 0.00704 2 50
siesta: 9.32833 13.02141 4.34970 2 51
siesta: 13.93290 8.71806 4.34970 2 52
siesta: 11.61126 10.85165 2.17999 1 53
siesta: 16.25932 15.19562 2.17548 1 54
siesta: 16.25449 10.85165 6.51946 1 55
siesta: 11.61126 15.19111 6.51946 1 56
siesta: 13.93290 13.02140 8.65304 2 57
siesta: 9.25875 13.02140 13.02140 2 58
siesta: 13.93290 8.65304 13.02140 2 59
siesta: 11.40627 10.66007 10.66007 1 60
siesta: 16.23028 15.16849 10.84699 1 61
siesta: 16.23028 10.84698 15.16849 1 62
siesta: 11.60627 15.16849 15.16849 1 63
siesta: 9.29354 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 0.169020 0.000000 0.000000 0.125000
siesta: 3 0.000000 0.180852 0.000000 0.125000
siesta: 4 0.169020 0.180852 0.000000 0.125000
siesta: 5 0.000000 0.000000 0.180852 0.125000
siesta: 6 0.169020 0.000000 0.180852 0.125000
siesta: 7 0.000000 0.180852 0.180852 0.125000
siesta: 8 0.169020 0.180852 0.180852 0.125000
siesta: k-grid: Number of k-points = 8
siesta: k-grid: Cutoff (effective) = 9.192 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 2 0 0 0.000
siesta: k-grid: 0 2 0 0.000
siesta: k-grid: 0 0 2 0.000
Naive supercell factors: 3 3 3
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
* Maximum dynamic memory allocated = 3 MB
siesta: ==============================
Begin CG move = 0
==============================
outcoor: Atomic coordinates (fractional):
0.00000013 0.00000016 0.00000029 2 1 Zn
0.24994236 0.24994233 0.00040494 2 2 Zn
0.00040518 0.24994233 0.24994231 2 3 Zn
0.24994235 0.00040507 0.24994235 2 4 Zn
0.12523578 0.12523566 0.12523575 1 5 O
0.37530456 0.37530449 0.12549509 1 6 O
0.37530455 0.12549508 0.37530452 1 7 O
0.12549503 0.37530457 0.37530457 1 8 O
-0.00000012 -0.00000017 0.50000009 2 9 Zn
0.25039853 0.25039852 0.49812856 2 10 Zn
-0.00040515 0.24994234 0.75005765 2 11 Zn
0.24994234 -0.00040523 0.75005767 2 12 Zn
0.12679758 0.12679754 0.62442658 1 13 O
0.38633296 0.38633284 0.61366697 1 14 O
0.37557363 0.12679747 0.87320256 1 15 O
0.12679748 0.37557342 0.87320239 1 16 O
0.50000001 -0.00000016 -0.00000013 2 17 Zn
0.75005767 0.24994238 -0.00040499 2 18 Zn
0.49812839 0.25039854 0.25039852 2 19 Zn
0.75005762 -0.00040524 0.24994233 2 20 Zn
0.62442605 0.12679744 0.12679751 1 21 O
0.87320256 0.37557364 0.12679748 1 22 O
0.87320254 0.12679752 0.37557308 1 23 O
0.61366699 0.38633285 0.38633285 1 24 O
0.50000008 0.00000021 0.49999994 2 25 Zn
0.74960158 0.25039858 0.50187143 2 26 Zn
0.50187166 0.25039858 0.74960147 2 27 Zn
0.75005769 0.00040553 0.75005771 2 28 Zn
0.62469542 0.12549530 0.62469536 1 29 O
0.87450495 0.37530459 0.62469545 1 30 O
0.87476454 0.12523566 0.87476442 1 31 O
0.62469546 0.37530455 0.87450486 1 32 O
-0.00000009 0.50000008 -0.00000011 2 33 Zn
0.24994237 0.75005765 -0.00040503 2 34 Zn
-0.00040523 0.75005763 0.24994233 2 35 Zn
0.25039851 0.49812840 0.25039852 2 36 Zn
0.12679749 0.62442619 0.12679758 1 37 O
0.37557344 0.87320262 0.12679758 1 38 O
0.38633295 0.61366700 0.38633288 1 39 O
0.12679758 0.87320249 0.37557310 1 40 O
0.00000017 0.50000009 0.49999998 2 41 Zn
0.25039859 0.74960160 0.50187141 2 42 Zn
0.00040555 0.75005768 0.75005770 2 43 Zn
0.25039860 0.50187166 0.74960146 2 44 Zn
0.12549532 0.62469541 0.62469532 1 45 O
0.37530465 0.87450495 0.62469539 1 46 O
0.37530461 0.62469545 0.87450484 1 47 O
0.12523561 0.87476449 0.87476445 1 48 O
0.50000002 0.50000006 0.00000022 2 49 Zn
0.75005766 0.75005768 0.00040531 2 50 Zn
0.50187158 0.74960153 0.25039864 2 51 Zn
0.74960153 0.50187163 0.25039865 2 52 Zn
0.62469530 0.62469536 0.12549536 1 53 O
0.87476449 0.87476447 0.12523568 1 54 O
0.87450493 0.62469549 0.37530462 1 55 O
0.62469542 0.87450488 0.37530465 1 56 O
0.74960146 0.74960147 0.49812871 2 57 Zn
0.49812844 0.74960144 0.74960135 2 58 Zn
0.74960146 0.49812846 0.74960140 2 59 Zn
0.61366674 0.61366676 0.61366677 1 60 O
0.87320248 0.87320243 0.62442707 1 61 O
0.87320242 0.62442695 0.87320237 1 62 O
0.62442684 0.87320237 0.87320236 1 63 O
0.49999992 0.49999988 0.49999990 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 96 x 90 x 90 = 777600
InitMesh: Mesh cutoff (required, used) = 250.000 263.281 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 = 73 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -6130.599817
siesta: Eions = 70769.615775
siesta: Ena = 5962.428513
siesta: Ekin = 57982.740268
siesta: Enl = -43152.740235
siesta: DEna = -0.001507
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -10037.614212
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -60097.098766
siesta: Etot = -60014.802948
siesta: FreeEng = -60014.802948
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60097.0988 -60014.8029 -60014.8029 1.8418 -4.3682
timer: Routine,Calls,Time,% = IterSCF 1 347.069 87.67
elaps: Routine,Calls,Wall,% = IterSCF 1 30.164 88.17
Dipole moment in 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 -60240.2919 -59970.9648 -59970.9827 0.8645 -0.5693
Dipole moment in 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 -60065.2464 -60024.5955 -60024.6049 0.7391 -2.9884
Dipole moment in 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 -60062.1489 -60025.4935 -60025.5070 0.8153 -3.0915
Dipole moment in 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 -60059.7562 -60033.7562 -60033.7700 0.2942 -4.0295
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 6 -60054.1565 -60034.5846 -60034.6008 0.1837 -3.7724
Dipole moment in 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 -60053.7499 -60035.4503 -60035.4658 0.1543 -3.7272
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 8 -60053.3403 -60042.5747 -60042.5901 0.0617 -3.6463
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 9 -60053.3086 -60043.4075 -60043.4231 0.0584 -3.6406
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 10 -60053.1776 -60048.4899 -60048.5055 0.0115 -3.5892
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 11 -60053.1772 -60048.6581 -60048.6733 0.0110 -3.5893
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 12 -60053.1766 -60051.5616 -60051.5769 0.0038 -3.5896
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 13 -60053.1760 -60052.7906 -60052.8060 0.0010 -3.5901
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 14 -60053.1756 -60052.9080 -60052.9233 0.0011 -3.5904
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 15 -60053.1757 -60053.1175 -60053.1329 0.0005 -3.5898
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 16 -60053.1757 -60053.1238 -60053.1391 0.0004 -3.5902
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.1724
siesta: E_KS - E_eggbox = -60053.1724
siesta: Atomic forces (eV/Ang):
1 0.000010 0.000016 0.000027
2 0.000960 0.007720 -0.030340
3 -0.039859 0.011486 0.011467
4 0.000963 -0.030321 0.007715
5 -0.012930 0.028183 0.028174
6 0.002318 0.012143 0.038207
7 0.002312 0.038210 0.012125
8 0.029460 -0.012188 -0.012159
9 -0.000008 -0.000013 0.000001
10 0.043047 -0.047630 -0.116389
11 0.039868 0.011479 -0.011476
12 0.000966 0.030320 -0.007712
13 -0.011305 0.004706 0.006076
14 0.187777 0.069365 -0.069377
15 0.034952 0.023711 -0.023761
16 -0.011284 -0.006095 -0.004725
17 0.000001 -0.000026 -0.000018
18 -0.000963 0.007708 0.030344
19 -0.109612 -0.048444 -0.048435
20 -0.000975 0.030317 0.007707
21 -0.034933 0.023700 0.023705
22 0.011278 -0.006109 0.004742
23 0.011282 0.004743 -0.006056
24 -0.187761 0.069364 0.069376
25 0.000003 0.000019 -0.000004
26 -0.043023 -0.047629 0.116371
27 0.109598 -0.048446 0.048446
28 -0.000954 -0.030291 -0.007721
29 -0.002288 0.038182 -0.012131
30 -0.029428 -0.012172 0.012161
31 0.012925 0.028184 -0.028166
32 -0.002329 0.012147 -0.038183
33 -0.000015 0.000008 -0.000023
34 0.000952 -0.007716 0.030337
35 0.039863 -0.011485 0.011468
36 0.043048 -0.116402 -0.047626
37 -0.011298 0.006116 0.004716
38 0.034982 -0.023758 0.023718
39 0.187761 -0.069380 0.069380
40 -0.011307 -0.004743 -0.006075
41 0.000016 0.000002 -0.000005
42 0.043058 0.047622 0.116372
43 -0.039835 -0.011480 -0.011480
44 0.043060 0.116382 0.047629
45 0.029397 0.012184 0.012158
46 0.002319 -0.038206 -0.012127
47 0.002330 -0.012145 -0.038176
48 -0.012931 -0.028190 -0.028188
49 -0.000002 -0.000002 0.000011
50 -0.000956 -0.007720 -0.030302
51 0.109587 0.048446 -0.048450
52 -0.043032 0.116392 -0.047638
53 -0.002299 -0.012128 0.038178
54 0.012922 -0.028183 0.028180
55 -0.029429 0.012181 -0.012151
56 -0.002307 -0.038202 0.012138
57 -0.043045 0.047624 -0.116358
58 -0.109595 0.048447 0.048449
59 -0.043050 -0.116377 0.047638
60 -0.187774 -0.069375 -0.069378
61 0.011279 -0.004724 0.006076
62 0.011274 0.006075 -0.004722
63 -0.035002 -0.023712 -0.023737
64 -0.000012 -0.000012 -0.000018
----------------------------------------
Tot 0.000027 -0.000120 -0.000014
----------------------------------------
Max 0.187777
Res 0.047783 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.187777 constrained
Stress-tensor-Voigt (kbar): 33.70 2.76 2.76 -0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60059.9678
Target enthalpy (eV/cell) -60053.1877
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 6.787 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
6 6.789 1.859 -0.040 1.751 1.749 1.732 -0.098 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
7 6.789 1.859 -0.040 1.749 1.751 1.732 -0.098 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
8 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
13 6.781 1.861 -0.040 1.745 1.751 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
14 6.763 1.821 -0.024 1.739 1.739 1.724 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.782 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
16 6.781 1.861 -0.040 1.751 1.745 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
21 6.782 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
22 6.781 1.861 -0.040 1.751 1.745 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
23 6.781 1.861 -0.040 1.745 1.751 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
24 6.763 1.821 -0.024 1.739 1.739 1.724 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.789 1.859 -0.040 1.749 1.751 1.732 -0.098 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
30 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
31 6.787 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
32 6.789 1.859 -0.040 1.751 1.749 1.732 -0.098 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
37 6.781 1.861 -0.040 1.751 1.745 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
38 6.782 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
39 6.763 1.821 -0.024 1.739 1.739 1.724 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.781 1.861 -0.040 1.745 1.751 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
45 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
46 6.789 1.859 -0.040 1.749 1.751 1.732 -0.098 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
47 6.789 1.859 -0.040 1.751 1.749 1.732 -0.098 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
48 6.787 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
53 6.789 1.859 -0.040 1.751 1.749 1.732 -0.098 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
54 6.787 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
55 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
56 6.789 1.859 -0.040 1.749 1.751 1.732 -0.098 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
60 6.763 1.821 -0.024 1.739 1.739 1.724 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.781 1.861 -0.040 1.745 1.751 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
62 6.781 1.861 -0.040 1.751 1.745 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
63 6.782 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.096
0.005 0.005 0.008 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 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.234
2 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.234 0.464 0.170 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.220 0.235
10 11.213 0.437 0.188 1.973 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.233 0.462 0.171 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.224 0.224 0.231
18 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.211 0.433 0.190 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
20 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.219 0.440 0.180 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.222 0.233
26 11.213 0.437 0.188 1.973 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.211 0.433 0.190 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
28 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.234 0.464 0.170 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.224 0.235
34 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.213 0.437 0.188 1.974 1.975 1.982 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.217 0.440 0.179 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.235
42 11.213 0.437 0.188 1.973 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.213 0.437 0.188 1.974 1.975 1.982 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.219 0.440 0.180 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.225 0.233
50 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.211 0.433 0.190 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
52 11.213 0.437 0.188 1.974 1.975 1.982 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.213 0.437 0.188 1.973 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.211 0.433 0.190 1.974 1.972 1.982 1.974 1.981 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
59 11.213 0.437 0.188 1.974 1.975 1.982 1.973 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.128 0.548 0.028 0.208 0.208 0.223 0.095 0.095 0.095
0.131 0.122 0.119 0.131 0.123
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 84 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
0.00000028 0.00000043 0.00000073 2 1 Zn
0.24995710 0.25006917 -0.00009355 2 2 Zn
-0.00020687 0.25013105 0.25013072 2 3 Zn
0.24995713 -0.00009312 0.25006911 2 4 Zn
0.12503723 0.12569872 0.12569867 1 5 O
0.37534016 0.37550401 0.12612285 1 6 O
0.37534005 0.12612289 0.37550373 1 7 O
0.12594740 0.37510431 0.37510479 1 8 O
-0.00000024 -0.00000039 0.50000010 2 9 Zn
0.25105954 0.24961595 0.49621624 2 10 Zn
0.00020705 0.25013094 0.74986909 2 11 Zn
0.24995717 0.00009294 0.74993095 2 12 Zn
0.12662398 0.12687487 0.62452642 1 13 O
0.38921637 0.38747253 0.61252708 1 14 O
0.37611034 0.12718704 0.87281216 1 15 O
0.12662421 0.37547327 0.87312475 1 16 O
0.50000003 -0.00000058 -0.00000043 2 17 Zn
0.75004289 0.25006902 0.00009358 2 18 Zn
0.49644524 0.24960258 0.24960272 2 19 Zn
0.75004265 0.00009289 0.25006896 2 20 Zn
0.62388963 0.12718685 0.12718700 1 21 O
0.87337575 0.37547327 0.12687540 1 22 O
0.87337577 0.12687545 0.37547358 1 23 O
0.61078382 0.38747253 0.38747273 1 24 O
0.50000012 0.00000052 0.49999988 2 25 Zn
0.74894094 0.24961602 0.50378346 2 26 Zn
0.50355459 0.24960259 0.75039746 2 27 Zn
0.75004304 -0.00009216 0.74993086 2 28 Zn
0.62466029 0.12612265 0.62449605 1 29 O
0.87405307 0.37510460 0.62489525 1 30 O
0.87496302 0.12569874 0.87430164 1 31 O
0.62465969 0.37550412 0.87387750 1 32 O
-0.00000031 0.50000022 -0.00000049 2 33 Zn
0.24995699 0.74993087 0.00009342 2 34 Zn
0.00020689 0.74986893 0.25013075 2 35 Zn
0.25105953 0.49621588 0.24961600 2 36 Zn
0.12662401 0.62452668 0.12687506 1 37 O
0.37611060 0.87281227 0.12718728 1 38 O
0.38921612 0.61252706 0.38747282 1 39 O
0.12662396 0.87312457 0.37547329 1 40 O
0.00000042 0.50000013 0.49999989 2 41 Zn
0.25105976 0.75038405 0.50378345 2 42 Zn
-0.00020614 0.74986906 0.74986908 2 43 Zn
0.25105981 0.50378387 0.75038402 2 44 Zn
0.12594673 0.62489560 0.62489508 1 45 O
0.37534025 0.87387721 0.62449614 1 46 O
0.37534040 0.62449590 0.87387759 1 47 O
0.12503705 0.87430131 0.87430131 1 48 O
0.49999998 0.50000003 0.00000041 2 49 Zn
0.75004298 0.74993084 -0.00009257 2 50 Zn
0.50355435 0.75039752 0.24960259 2 51 Zn
0.74894075 0.50378400 0.24961594 2 52 Zn
0.62466000 0.62449609 0.12612263 1 53 O
0.87496292 0.87430141 0.12569869 1 54 O
0.87405303 0.62489563 0.37510497 1 55 O
0.62466000 0.87387720 0.37550408 1 56 O
0.74894048 0.75038395 0.49621690 2 57 Zn
0.49644555 0.75039744 0.75039738 2 58 Zn
0.74894041 0.49621634 0.75038412 2 59 Zn
0.61078337 0.61252690 0.61252687 1 60 O
0.87337568 0.87312481 0.62452690 1 61 O
0.87337554 0.62452677 0.87312479 1 62 O
0.62388936 0.87281277 0.87281235 1 63 O
0.49999973 0.49999968 0.49999961 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 2
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.1919 -60053.3040 -60053.3194 0.0455 -3.6052
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2277 -60053.1345 -60053.1478 0.0269 -3.5873
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.1707 -60053.2358 -60053.2513 0.0111 -3.5941
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.1714 -60053.2246 -60053.2391 0.0071 -3.5935
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.1695 -60053.1792 -60053.1939 0.0026 -3.5962
Dipole moment in 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 -60053.1680 -60053.1697 -60053.1840 0.0020 -3.5965
Dipole moment in 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 -60053.1675 -60053.1637 -60053.1780 0.0012 -3.5971
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 8 -60053.1672 -60053.1652 -60053.1793 0.0005 -3.5968
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.1653
siesta: Atomic forces (eV/Ang):
1 0.000013 0.000018 0.000034
2 -0.018909 -0.022796 -0.039266
3 -0.058084 -0.002115 -0.002064
4 -0.018937 -0.039251 -0.022792
5 0.037734 -0.014859 -0.014865
6 0.010804 -0.028209 -0.178078
7 0.010827 -0.178093 -0.028151
8 -0.037925 0.014530 0.014487
9 -0.000034 -0.000042 0.000003
10 0.078513 0.167948 0.128613
11 0.058091 -0.002120 0.002089
12 -0.018956 0.039196 0.022754
13 0.061209 0.018814 -0.064038
14 -0.238867 -0.223605 0.223623
15 0.006519 -0.021837 0.021926
16 0.061174 0.064062 -0.018808
17 -0.000004 -0.000042 -0.000044
18 0.018929 -0.022775 0.039255
19 0.091134 0.137749 0.137720
20 0.018933 0.039211 -0.022750
21 -0.006573 -0.021838 -0.021837
22 -0.061133 0.064049 0.018755
23 -0.061143 0.018749 0.063983
24 0.238818 -0.223614 -0.223636
25 0.000022 0.000032 0.000002
26 -0.078491 0.167986 -0.128558
27 -0.091055 0.137759 -0.137772
28 0.018942 -0.039225 0.022803
29 -0.010866 -0.178023 0.028139
30 0.037881 0.014564 -0.014498
31 -0.037673 -0.014872 0.014892
32 -0.010804 -0.028212 0.178042
33 -0.000031 0.000011 -0.000037
34 -0.018952 0.022771 0.039235
35 0.058068 0.002112 -0.002087
36 0.078485 0.128613 0.167953
37 0.061198 -0.064094 0.018811
38 0.006473 0.021903 -0.021854
39 -0.238844 0.223621 -0.223638
40 0.061199 -0.018775 0.064033
41 0.000031 -0.000009 -0.000016
42 0.078538 -0.167964 -0.128565
43 -0.058106 0.002142 0.002135
44 0.078533 -0.128573 -0.167977
45 -0.037791 -0.014547 -0.014488
46 0.010814 0.178076 0.028138
47 0.010798 0.028192 0.178032
48 0.037696 0.014920 0.014941
49 0.000009 0.000005 0.000031
50 0.018911 0.022825 -0.039227
51 -0.091044 -0.137788 0.137789
52 -0.078488 -0.128580 0.167995
53 -0.010853 0.028164 -0.178012
54 -0.037685 0.014878 -0.014880
55 0.037887 -0.014544 0.014507
56 -0.010852 0.178055 -0.028182
57 -0.078534 -0.167966 0.128560
58 0.091086 -0.137786 -0.137763
59 -0.078528 0.128565 -0.167996
60 0.238839 0.223595 0.223604
61 -0.061147 -0.018818 -0.064001
62 -0.061136 -0.064018 -0.018804
63 -0.006427 0.021844 0.021878
64 0.000037 -0.000006 0.000008
----------------------------------------
Tot 0.000271 -0.000038 0.000089
----------------------------------------
Max 0.238867
Res 0.091251 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.238867 constrained
Stress-tensor-Voigt (kbar): 31.54 1.15 1.15 -0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60059.0312
Target enthalpy (eV/cell) -60053.1795
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 6.784 1.861 -0.041 1.748 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
6 6.793 1.859 -0.041 1.752 1.751 1.734 -0.099 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
7 6.793 1.859 -0.041 1.751 1.752 1.734 -0.099 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
8 6.789 1.859 -0.040 1.753 1.753 1.727 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
13 6.781 1.861 -0.040 1.746 1.750 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
14 6.765 1.820 -0.023 1.741 1.741 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.005
15 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.781 1.861 -0.040 1.750 1.746 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
21 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.781 1.861 -0.040 1.750 1.746 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
23 6.781 1.861 -0.040 1.746 1.750 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
24 6.765 1.820 -0.023 1.741 1.741 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.005
29 6.793 1.859 -0.041 1.751 1.752 1.734 -0.099 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
30 6.789 1.859 -0.040 1.753 1.753 1.727 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
31 6.784 1.861 -0.041 1.748 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
32 6.793 1.859 -0.041 1.752 1.751 1.734 -0.099 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
37 6.781 1.861 -0.040 1.750 1.746 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
38 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.765 1.820 -0.023 1.741 1.741 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.005
40 6.781 1.861 -0.040 1.746 1.750 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
45 6.789 1.859 -0.040 1.753 1.753 1.727 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
46 6.793 1.859 -0.041 1.751 1.752 1.734 -0.099 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
47 6.793 1.859 -0.041 1.752 1.751 1.734 -0.099 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
48 6.784 1.861 -0.041 1.748 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
53 6.793 1.859 -0.041 1.752 1.751 1.734 -0.099 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
54 6.784 1.861 -0.041 1.748 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
55 6.789 1.859 -0.040 1.753 1.753 1.727 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
56 6.793 1.859 -0.041 1.751 1.752 1.734 -0.099 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
60 6.765 1.820 -0.023 1.741 1.741 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.005
61 6.781 1.861 -0.040 1.746 1.750 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
62 6.781 1.861 -0.040 1.750 1.746 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
63 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095
0.005 0.005 0.008 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 11.230 0.457 0.174 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.234
2 11.229 0.452 0.177 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.223 0.446 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.229 0.452 0.177 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.234 0.464 0.170 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.221 0.235
10 11.212 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.223 0.446 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.229 0.452 0.177 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.237 0.465 0.171 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.225 0.225 0.231
18 11.229 0.452 0.177 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.206 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
20 11.229 0.452 0.177 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.216 0.440 0.180 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.222 0.232
26 11.212 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.206 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
28 11.229 0.452 0.177 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.234 0.464 0.170 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.224 0.235
34 11.229 0.452 0.177 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.223 0.446 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.212 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.216 0.443 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.234
42 11.212 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.223 0.446 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.212 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.216 0.440 0.180 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.224 0.232
50 11.229 0.452 0.177 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.206 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
52 11.212 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.212 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.206 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
59 11.212 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.098 0.510 0.032 0.207 0.207 0.224 0.093 0.093 0.092
0.132 0.124 0.124 0.132 0.127
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 86 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
0.00000019 0.00000027 0.00000047 2 1 Zn
0.24994849 0.24999508 0.00019763 2 2 Zn
0.00015065 0.25002081 0.25002066 2 3 Zn
0.24994850 0.00019789 0.24999507 2 4 Zn
0.12515321 0.12542823 0.12542826 1 5 O
0.37531936 0.37538746 0.12575615 1 6 O
0.37531931 0.12575617 0.37538737 1 7 O
0.12568316 0.37522129 0.37522149 1 8 O
-0.00000017 -0.00000026 0.50000010 2 9 Zn
0.25067342 0.25007307 0.49733329 2 10 Zn
-0.00015056 0.25002077 0.74997923 2 11 Zn
0.24994851 -0.00019806 0.75000497 2 12 Zn
0.12672539 0.12682970 0.62446810 1 13 O
0.38753208 0.38680680 0.61319292 1 14 O
0.37579683 0.12695948 0.87304021 1 15 O
0.12672542 0.37553177 0.87317010 1 16 O
0.50000002 -0.00000034 -0.00000025 2 17 Zn
0.75005152 0.24999505 -0.00019765 2 18 Zn
0.49742842 0.25006753 0.25006757 2 19 Zn
0.75005139 -0.00019809 0.24999499 2 20 Zn
0.62420297 0.12695938 0.12695949 1 21 O
0.87327458 0.37553190 0.12682988 1 22 O
0.87327458 0.12682993 0.37553170 1 23 O
0.61246797 0.38680681 0.38680689 1 24 O
0.50000010 0.00000034 0.49999992 2 25 Zn
0.74932684 0.25007314 0.50266658 2 26 Zn
0.50257154 0.25006755 0.74993250 2 27 Zn
0.75005160 0.00019856 0.75000496 2 28 Zn
0.62468081 0.12575620 0.62461247 1 29 O
0.87431703 0.37522142 0.62477854 1 30 O
0.87484708 0.12542824 0.87457197 1 31 O
0.62468058 0.37538755 0.87424396 1 32 O
-0.00000018 0.50000014 -0.00000027 2 33 Zn
0.24994845 0.75000493 -0.00019774 2 34 Zn
-0.00015067 0.74997916 0.25002069 2 35 Zn
0.25067341 0.49733304 0.25007309 2 36 Zn
0.12672534 0.62446798 0.12682980 1 37 O
0.37579683 0.87304029 0.12695964 1 38 O
0.38753197 0.61319294 0.38680694 1 39 O
0.12672538 0.87317008 0.37553159 1 40 O
0.00000027 0.50000011 0.49999994 2 41 Zn
0.25067355 0.74992699 0.50266656 2 42 Zn
0.00015117 0.74997924 0.74997926 2 43 Zn
0.25067357 0.50266688 0.74992690 2 44 Zn
0.12568305 0.62477866 0.62477839 1 45 O
0.37531946 0.87424389 0.62461253 1 46 O
0.37531949 0.62461246 0.87424399 1 47 O
0.12515304 0.87457187 0.87457185 1 48 O
0.50000001 0.50000005 0.00000030 2 49 Zn
0.75005155 0.75000493 0.00019826 2 50 Zn
0.50257139 0.74993256 0.25006759 2 51 Zn
0.74932673 0.50266692 0.25007315 2 52 Zn
0.62468062 0.62461249 0.12575622 1 53 O
0.87484701 0.87457190 0.12542823 1 54 O
0.87431700 0.62477872 0.37522159 1 55 O
0.62468069 0.87424385 0.37538759 1 56 O
0.74932658 0.74992688 0.49733365 2 57 Zn
0.49742858 0.74993247 0.74993239 2 58 Zn
0.74932655 0.49733327 0.74992691 2 59 Zn
0.61246764 0.61319273 0.61319272 1 60 O
0.87327451 0.87317015 0.62446859 1 61 O
0.87327441 0.62446846 0.87317011 1 62 O
0.62420332 0.87304035 0.87304017 1 63 O
0.49999984 0.49999980 0.49999978 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 3
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.1988 -60053.0971 -60053.1113 0.0274 -3.5892
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2145 -60053.1788 -60053.1942 0.0176 -3.6011
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.1926 -60053.1422 -60053.1561 0.0052 -3.5939
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.1919 -60053.1429 -60053.1576 0.0062 -3.5933
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.1920 -60053.1782 -60053.1930 0.0020 -3.5925
Dipole moment in 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 -60053.1913 -60053.1888 -60053.2036 0.0007 -3.5920
Dipole moment in 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 -60053.1914 -60053.1896 -60053.2046 0.0007 -3.5920
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 8 -60053.1915 -60053.1908 -60053.2057 0.0003 -3.5923
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.1907
siesta: Atomic forces (eV/Ang):
1 0.000011 0.000016 0.000027
2 -0.008687 -0.005544 -0.031898
3 -0.046320 0.008460 0.008474
4 -0.008688 -0.031879 -0.005544
5 0.007601 0.010228 0.010206
6 0.005710 -0.005252 -0.050137
7 0.005694 -0.050127 -0.005233
8 0.001353 -0.002468 -0.002477
9 -0.000020 -0.000027 0.000004
10 0.065416 0.043099 -0.032745
11 0.046325 0.008452 -0.008466
12 -0.008697 0.031857 0.005529
13 0.018717 0.010441 -0.023264
14 0.026924 -0.051475 0.051470
15 0.023370 0.004413 -0.004398
16 0.018680 0.023278 -0.010430
17 -0.000001 -0.000038 -0.000037
18 0.008688 -0.005537 0.031892
19 -0.048980 0.030005 0.029997
20 0.008685 0.031859 -0.005532
21 -0.023357 0.004375 0.004394
22 -0.018681 0.023253 0.010430
23 -0.018667 0.010407 0.023253
24 -0.026934 -0.051468 -0.051474
25 0.000015 0.000021 -0.000005
26 -0.065396 0.043113 0.032758
27 0.048999 0.030007 -0.030018
28 0.008712 -0.031828 0.005556
29 -0.005708 -0.050112 0.005210
30 -0.001370 -0.002469 0.002468
31 -0.007563 0.010230 -0.010169
32 -0.005706 -0.005233 0.050128
33 -0.000024 0.000013 -0.000031
34 -0.008705 0.005531 0.031881
35 0.046320 -0.008460 0.008459
36 0.065409 -0.032758 0.043099
37 0.018723 -0.023261 0.010438
38 0.023377 -0.004391 0.004427
39 0.026931 0.051449 -0.051466
40 0.018673 -0.010449 0.023256
41 0.000022 0.000000 -0.000006
42 0.065436 -0.043113 0.032752
43 -0.046300 -0.008456 -0.008455
44 0.065440 0.032760 -0.043113
45 0.001386 0.002440 0.002460
46 0.005696 0.050120 0.005247
47 0.005695 0.005252 0.050118
48 0.007605 -0.010206 -0.010170
49 0.000003 0.000002 0.000025
50 0.008694 0.005552 -0.031856
51 0.048997 -0.030018 0.030015
52 -0.065407 0.032760 0.043116
53 -0.005683 0.005238 -0.050121
54 -0.007574 -0.010204 0.010206
55 -0.001366 0.002463 -0.002478
56 -0.005705 0.050119 -0.005221
57 -0.065426 -0.043106 -0.032742
58 -0.048990 -0.030023 -0.030009
59 -0.065434 -0.032757 -0.043114
60 -0.026924 0.051465 0.051448
61 -0.018662 -0.010449 -0.023271
62 -0.018663 -0.023285 -0.010451
63 -0.023353 -0.004419 -0.004407
64 0.000006 -0.000013 -0.000008
----------------------------------------
Tot 0.000326 -0.000149 0.000002
----------------------------------------
Max 0.065440
Res 0.027833 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.065440 constrained
Stress-tensor-Voigt (kbar): 33.08 2.23 2.23 -0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60059.6983
Target enthalpy (eV/cell) -60053.2056
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 6.786 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
6 6.791 1.859 -0.040 1.752 1.750 1.733 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
7 6.791 1.859 -0.040 1.750 1.752 1.733 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
8 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
13 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
14 6.763 1.820 -0.023 1.740 1.740 1.726 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.781 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
21 6.781 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
23 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
24 6.763 1.820 -0.023 1.740 1.740 1.726 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.791 1.859 -0.040 1.750 1.752 1.733 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
30 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
31 6.786 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
32 6.791 1.859 -0.040 1.752 1.750 1.733 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
37 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
38 6.781 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.763 1.820 -0.023 1.740 1.740 1.726 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
45 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
46 6.791 1.859 -0.040 1.750 1.752 1.733 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
47 6.791 1.859 -0.040 1.752 1.750 1.733 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
48 6.786 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
53 6.791 1.859 -0.040 1.752 1.750 1.733 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
54 6.786 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
55 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
56 6.791 1.859 -0.040 1.750 1.752 1.733 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
60 6.763 1.820 -0.023 1.740 1.740 1.726 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
62 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
63 6.781 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.095
0.005 0.005 0.008 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 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.234
2 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.234 0.464 0.170 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.220 0.235
10 11.213 0.437 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.235 0.464 0.171 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.225 0.225 0.231
18 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
20 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.218 0.440 0.180 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.222 0.233
26 11.213 0.437 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
28 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.234 0.464 0.170 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.224 0.235
34 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.213 0.437 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.217 0.442 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.235
42 11.213 0.437 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.213 0.437 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.218 0.440 0.180 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.225 0.233
50 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
52 11.213 0.437 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.213 0.437 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
59 11.213 0.437 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.115 0.532 0.030 0.208 0.208 0.224 0.094 0.094 0.094
0.131 0.123 0.121 0.131 0.125
mulliken: Qtot = 567.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0098
* Maximum dynamic memory allocated = 86 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
0.00000032 0.00000047 0.00000082 2 1 Zn
0.24986760 0.24995759 -0.00020473 2 2 Zn
-0.00038561 0.25013611 0.25013606 2 3 Zn
0.24986760 -0.00020423 0.24995756 2 4 Zn
0.12519578 0.12560332 0.12560310 1 5 O
0.37537942 0.37536400 0.12533816 1 6 O
0.37537919 0.12533829 0.37536405 1 7 O
0.12576484 0.37516559 0.37516577 1 8 O
-0.00000038 -0.00000057 0.50000013 2 9 Zn
0.25139985 0.25039547 0.49670743 2 10 Zn
0.00038577 0.25013597 0.74986390 2 11 Zn
0.24986754 0.00020383 0.75004234 2 12 Zn
0.12687813 0.12694835 0.62424506 1 13 O
0.38822785 0.38645290 0.61354674 1 14 O
0.37610203 0.12706386 0.87293585 1 15 O
0.12687786 0.37575490 0.87305151 1 16 O
0.50000001 -0.00000079 -0.00000068 2 17 Zn
0.75013242 0.24995760 0.00020466 2 18 Zn
0.49670397 0.25025382 0.25025381 2 19 Zn
0.75013223 0.00020381 0.24995759 2 20 Zn
0.62389796 0.12706335 0.12706366 1 21 O
0.87312213 0.37575475 0.12694852 1 22 O
0.87312227 0.12694833 0.37575468 1 23 O
0.61177214 0.38645298 0.38645303 1 24 O
0.50000025 0.00000060 0.49999986 2 25 Zn
0.74860066 0.25039568 0.50329252 2 26 Zn
0.50329614 0.25025386 0.74974608 2 27 Zn
0.75013274 -0.00020296 0.75004257 2 28 Zn
0.62462085 0.12533840 0.62463554 1 29 O
0.87423525 0.37516575 0.62483417 1 30 O
0.87480486 0.12560335 0.87439753 1 31 O
0.62462054 0.37536428 0.87466192 1 32 O
-0.00000044 0.50000029 -0.00000064 2 33 Zn
0.24986737 0.75004230 0.00020444 2 34 Zn
0.00038560 0.74986386 0.25013593 2 35 Zn
0.25139978 0.49670702 0.25039550 2 36 Zn
0.12687815 0.62424507 0.12694845 1 37 O
0.37610215 0.87293602 0.12706419 1 38 O
0.38822776 0.61354653 0.38645317 1 39 O
0.12687769 0.87305125 0.37575455 1 40 O
0.00000052 0.50000011 0.49999987 2 41 Zn
0.25140020 0.74960444 0.50329245 2 42 Zn
-0.00038484 0.74986400 0.74986403 2 43 Zn
0.25140026 0.50329287 0.74960436 2 44 Zn
0.12576490 0.62483406 0.62483394 1 45 O
0.37537937 0.87466171 0.62463598 1 46 O
0.37537943 0.62463592 0.87466185 1 47 O
0.12519564 0.87439699 0.87439734 1 48 O
0.50000003 0.50000007 0.00000058 2 49 Zn
0.75013252 0.75004251 -0.00020358 2 50 Zn
0.50329595 0.74974614 0.25025397 2 51 Zn
0.74860043 0.50329294 0.25039570 2 52 Zn
0.62462088 0.62463584 0.12533833 1 53 O
0.87480468 0.87439705 0.12560309 1 54 O
0.87423526 0.62483435 0.37516589 1 55 O
0.62462071 0.87466166 0.37536443 1 56 O
0.74860005 0.74960439 0.49670790 2 57 Zn
0.49670407 0.74974601 0.74974608 2 58 Zn
0.74859994 0.49670733 0.74960437 2 59 Zn
0.61177188 0.61354650 0.61354631 1 60 O
0.87312224 0.87305137 0.62424548 1 61 O
0.87312212 0.62424521 0.87305131 1 62 O
0.62389818 0.87293590 0.87293579 1 63 O
0.49999987 0.49999964 0.49999966 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 4
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2043 -60053.2141 -60053.2290 0.0049 -3.5909
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2086 -60053.1986 -60053.2139 0.0039 -3.5923
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2026 -60053.2078 -60053.2227 0.0024 -3.5914
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.2022 -60053.2042 -60053.2193 0.0009 -3.5912
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.2022 -60053.2032 -60053.2184 0.0010 -3.5912
Dipole moment in 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 -60053.2022 -60053.2019 -60053.2171 0.0002 -3.5912
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2019
siesta: Atomic forces (eV/Ang):
1 0.000035 0.000037 0.000067
2 -0.011978 -0.007225 -0.047728
3 -0.072969 -0.007995 -0.007984
4 -0.011990 -0.047688 -0.007218
5 -0.001316 0.001249 0.001251
6 -0.004846 -0.016628 -0.034430
7 -0.004839 -0.034414 -0.016612
8 0.003598 0.008075 0.008072
9 -0.000019 -0.000055 0.000004
10 0.060554 -0.018606 0.026105
11 0.072993 -0.007957 0.007991
12 -0.011991 0.047647 0.007236
13 0.038142 0.027046 -0.046415
14 -0.014917 -0.001240 0.001241
15 0.020117 0.011700 -0.011761
16 0.038154 0.046409 -0.027067
17 -0.000007 -0.000067 -0.000065
18 0.011966 -0.007225 0.047720
19 0.007779 -0.029633 -0.029625
20 0.011967 0.047646 -0.007222
21 -0.020119 0.011733 0.011719
22 -0.038149 0.046416 0.027050
23 -0.038171 0.027059 0.046405
24 0.014937 -0.001269 -0.001265
25 0.000006 0.000035 -0.000012
26 -0.060652 -0.018665 -0.026071
27 -0.007764 -0.029596 0.029618
28 0.012030 -0.047588 0.007227
29 0.004850 -0.034402 0.016641
30 -0.003597 0.008100 -0.008083
31 0.001334 0.001228 -0.001248
32 0.004769 -0.016633 0.034472
33 -0.000031 0.000015 -0.000045
34 -0.011988 0.007240 0.047710
35 0.072965 0.007985 -0.007961
36 0.060554 0.026105 -0.018612
37 0.038118 -0.046444 0.027048
38 0.020124 -0.011748 0.011745
39 -0.014921 0.001251 -0.001271
40 0.038182 -0.027036 0.046425
41 0.000036 -0.000002 -0.000012
42 0.060582 0.018609 -0.026110
43 -0.072898 0.007974 0.007982
44 0.060585 -0.026123 0.018622
45 0.003665 -0.008041 -0.008055
46 -0.004823 0.034431 0.016590
47 -0.004836 0.016615 0.034433
48 -0.001374 -0.001236 -0.001239
49 -0.000003 0.000006 0.000038
50 0.012010 0.007222 -0.047656
51 -0.007750 0.029601 -0.029595
52 -0.060671 -0.026073 -0.018665
53 0.004811 0.016640 -0.034399
54 0.001342 -0.001242 0.001231
55 -0.003613 -0.008083 0.008100
56 0.004845 0.034410 -0.016635
57 -0.060558 0.018601 0.026100
58 0.007772 0.029606 0.029603
59 -0.060581 0.026106 0.018603
60 0.014936 0.001214 0.001217
61 -0.038164 -0.027048 -0.046374
62 -0.038170 -0.046369 -0.027053
63 -0.020065 -0.011743 -0.011766
64 0.000001 -0.000015 0.000004
----------------------------------------
Tot -0.000008 -0.000079 0.000015
----------------------------------------
Max 0.072993
Res 0.026734 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.072993 constrained
Stress-tensor-Voigt (kbar): 32.46 2.02 2.02 -0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60059.5290
Target enthalpy (eV/cell) -60053.2171
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 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
6 6.792 1.859 -0.040 1.752 1.750 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
7 6.792 1.859 -0.040 1.750 1.752 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
8 6.789 1.859 -0.040 1.753 1.753 1.725 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
13 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
14 6.764 1.821 -0.024 1.740 1.740 1.726 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
21 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
23 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
24 6.764 1.821 -0.024 1.740 1.740 1.726 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.792 1.859 -0.040 1.750 1.752 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
30 6.789 1.859 -0.040 1.753 1.753 1.725 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
31 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
32 6.792 1.859 -0.040 1.752 1.750 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
37 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
38 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.764 1.821 -0.024 1.740 1.740 1.726 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
45 6.789 1.859 -0.040 1.753 1.753 1.725 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
46 6.792 1.859 -0.040 1.750 1.752 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
47 6.792 1.859 -0.040 1.752 1.750 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
48 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
53 6.792 1.859 -0.040 1.752 1.750 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
54 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
55 6.789 1.859 -0.040 1.753 1.753 1.725 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
56 6.792 1.859 -0.040 1.750 1.752 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
60 6.764 1.821 -0.024 1.740 1.740 1.726 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
62 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
63 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095
0.005 0.005 0.008 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 11.230 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.224 0.234
2 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.233 0.465 0.170 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.220 0.235
10 11.214 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.234 0.462 0.171 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.225 0.225 0.231
18 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
20 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.214 0.436 0.182 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.222 0.232
26 11.214 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
28 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.233 0.465 0.170 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.220 0.224 0.235
34 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.214 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.217 0.443 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.235
42 11.214 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.214 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.214 0.436 0.182 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.225 0.232
50 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
52 11.214 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.214 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
59 11.214 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.122 0.533 0.030 0.208 0.208 0.225 0.095 0.095 0.093
0.132 0.124 0.122 0.132 0.125
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 87 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
0.00000052 0.00000080 0.00000137 2 1 Zn
0.24973818 0.24989760 -0.00084850 2 2 Zn
-0.00124362 0.25032058 0.25032069 2 3 Zn
0.24973817 -0.00084762 0.24989756 2 4 Zn
0.12526389 0.12588345 0.12588285 1 5 O
0.37547551 0.37532646 0.12466938 1 6 O
0.37547500 0.12466968 0.37532676 1 7 O
0.12589553 0.37507648 0.37507663 1 8 O
-0.00000071 -0.00000107 0.50000019 2 9 Zn
0.25256215 0.25091131 0.49570606 2 10 Zn
0.00124390 0.25032029 0.74967936 2 11 Zn
0.24973798 0.00084685 0.75010212 2 12 Zn
0.12712251 0.12713820 0.62388821 1 13 O
0.38934108 0.38588666 0.61411284 1 14 O
0.37659034 0.12723087 0.87276889 1 15 O
0.12712175 0.37611191 0.87286176 1 16 O
0.50000001 -0.00000152 -0.00000135 2 17 Zn
0.75026185 0.24989767 0.00084835 2 18 Zn
0.49554484 0.25055188 0.25055179 2 19 Zn
0.75026157 0.00084685 0.24989774 2 20 Zn
0.62340993 0.12722969 0.12723033 1 21 O
0.87287820 0.37611130 0.12713833 1 22 O
0.87287858 0.12713777 0.37611144 1 23 O
0.61065882 0.38588684 0.38588684 1 24 O
0.50000049 0.00000102 0.49999977 2 25 Zn
0.74743876 0.25091175 0.50429403 2 26 Zn
0.50445552 0.25055195 0.74944782 2 27 Zn
0.75026256 -0.00084540 0.75010275 2 28 Zn
0.62452491 0.12466993 0.62467244 1 29 O
0.87410442 0.37507668 0.62492318 1 30 O
0.87473731 0.12588353 0.87411843 1 31 O
0.62452448 0.37532707 0.87533065 1 32 O
-0.00000086 0.50000054 -0.00000124 2 33 Zn
0.24973764 0.75010208 0.00084792 2 34 Zn
0.00124362 0.74967939 0.25032031 2 35 Zn
0.25256197 0.49570539 0.25091134 2 36 Zn
0.12712265 0.62388843 0.12713829 1 37 O
0.37659066 0.87276919 0.12723146 1 38 O
0.38934103 0.61411229 0.38588714 1 39 O
0.12712139 0.87286112 0.37611128 1 40 O
0.00000091 0.50000013 0.49999976 2 41 Zn
0.25256283 0.74908835 0.50429386 2 42 Zn
-0.00124245 0.74967961 0.74967966 2 43 Zn
0.25256297 0.50429445 0.74908830 2 44 Zn
0.12589587 0.62492270 0.62492281 1 45 O
0.37547524 0.87533022 0.62467350 1 46 O
0.37547533 0.62467345 0.87533044 1 47 O
0.12526381 0.87411718 0.87411812 1 48 O
0.50000007 0.50000010 0.00000104 2 49 Zn
0.75026208 0.75010264 -0.00084652 2 50 Zn
0.50445524 0.74944788 0.25055218 2 51 Zn
0.74743833 0.50429457 0.25091179 2 52 Zn
0.62452529 0.62467321 0.12466970 1 53 O
0.87473696 0.87411730 0.12588285 1 54 O
0.87410449 0.62492336 0.37507675 1 55 O
0.62452475 0.87533016 0.37532738 1 56 O
0.74743760 0.74908841 0.49570671 2 57 Zn
0.49554484 0.74944766 0.74944797 2 58 Zn
0.74743736 0.49570582 0.74908832 2 59 Zn
0.61065866 0.61411253 0.61411206 1 60 O
0.87287862 0.87286132 0.62388851 1 61 O
0.87287845 0.62388800 0.87286122 1 62 O
0.62340995 0.87276878 0.87276878 1 63 O
0.49999991 0.49999938 0.49999946 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 5
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2049 -60053.2228 -60053.2380 0.0078 -3.5903
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2158 -60053.1903 -60053.2059 0.0062 -3.5923
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2001 -60053.2101 -60053.2252 0.0038 -3.5909
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.1992 -60053.2047 -60053.2201 0.0012 -3.5906
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.1996 -60053.2011 -60053.2165 0.0016 -3.5905
Dipole moment in 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 -60053.1991 -60053.1982 -60053.2136 0.0004 -3.5906
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.1981
siesta: Atomic forces (eV/Ang):
1 0.000082 0.000064 0.000124
2 -0.034006 -0.011308 -0.088755
3 -0.104825 -0.027590 -0.027598
4 -0.034033 -0.088682 -0.011310
5 -0.015983 -0.013397 -0.013368
6 -0.019475 -0.039148 -0.015572
7 -0.019408 -0.015576 -0.039150
8 0.007736 0.022688 0.022693
9 -0.000007 -0.000089 0.000005
10 0.021067 -0.112008 0.132140
11 0.104888 -0.027537 0.027575
12 -0.034022 0.088617 0.011367
13 0.068680 0.050649 -0.083221
14 -0.088286 0.074475 -0.074471
15 0.013969 0.022365 -0.022420
16 0.068782 0.083210 -0.050743
17 -0.000014 -0.000115 -0.000113
18 0.033981 -0.011316 0.088743
19 0.166950 -0.125213 -0.125185
20 0.033996 0.088618 -0.011329
21 -0.013990 0.022452 0.022438
22 -0.068740 0.083277 0.050700
23 -0.068728 0.050667 0.083221
24 0.088363 0.074440 0.074449
25 -0.000007 0.000048 -0.000017
26 -0.021047 -0.112046 -0.132203
27 -0.166958 -0.125147 0.125202
28 0.034184 -0.088613 0.011135
29 0.019488 -0.015570 0.039186
30 -0.007680 0.022724 -0.022692
31 0.015985 -0.013402 0.013301
32 0.019460 -0.039157 0.015595
33 -0.000038 0.000025 -0.000070
34 -0.033997 0.011361 0.088724
35 0.104848 0.027538 -0.027561
36 0.021080 0.132164 -0.112039
37 0.068656 -0.083275 0.050693
38 0.013932 -0.022434 0.022339
39 -0.088296 -0.074452 0.074427
40 0.068827 -0.050636 0.083258
41 0.000044 -0.000006 -0.000025
42 0.021031 0.112019 -0.132145
43 -0.104750 0.027534 0.027551
44 0.021080 -0.132207 0.112041
45 0.007768 -0.022622 -0.022645
46 -0.019392 0.015605 0.039064
47 -0.019430 0.039112 0.015614
48 -0.016039 0.013402 0.013342
49 -0.000006 0.000025 0.000067
50 0.034167 0.011129 -0.088717
51 -0.166930 0.125162 -0.125157
52 -0.021052 -0.132215 -0.112027
53 0.019421 0.039131 -0.015552
54 0.016001 0.013375 -0.013369
55 -0.007707 -0.022683 0.022733
56 0.019433 0.015577 -0.039130
57 -0.021051 0.112004 0.132121
58 0.166944 0.125178 0.125143
59 -0.021073 0.132163 0.112017
60 0.088298 -0.074482 -0.074447
61 -0.068828 -0.050659 -0.083114
62 -0.068838 -0.083097 -0.050687
63 -0.013891 -0.022374 -0.022443
64 -0.000006 -0.000026 0.000018
----------------------------------------
Tot 0.000606 -0.000282 -0.000250
----------------------------------------
Max 0.166958
Res 0.065427 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.166958 constrained
Stress-tensor-Voigt (kbar): 31.73 1.63 1.63 0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60059.2643
Target enthalpy (eV/cell) -60053.2136
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 6.782 1.861 -0.040 1.747 1.747 1.726 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
6 6.794 1.859 -0.041 1.754 1.749 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
7 6.794 1.859 -0.041 1.749 1.754 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.009
8 6.788 1.860 -0.040 1.754 1.754 1.722 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
13 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
14 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
21 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
23 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
24 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.794 1.859 -0.041 1.749 1.754 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.009
30 6.788 1.860 -0.040 1.754 1.754 1.722 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
31 6.782 1.861 -0.040 1.747 1.747 1.726 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
32 6.794 1.859 -0.041 1.754 1.749 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
37 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
38 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
45 6.788 1.860 -0.040 1.754 1.754 1.722 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
46 6.794 1.859 -0.041 1.749 1.754 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.009
47 6.794 1.859 -0.041 1.754 1.749 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
48 6.782 1.861 -0.040 1.747 1.747 1.726 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
53 6.794 1.859 -0.041 1.754 1.749 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
54 6.782 1.861 -0.040 1.747 1.747 1.726 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
55 6.788 1.860 -0.040 1.754 1.754 1.722 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
56 6.794 1.859 -0.041 1.749 1.754 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.009
60 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
62 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
63 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095
0.005 0.005 0.008 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 0.461 0.171 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.224 0.224 0.235
2 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.224 0.449 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.233 0.465 0.169 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.219 0.235
10 11.215 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.224 0.449 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.233 0.461 0.172 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.225 0.225 0.231
18 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.205 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
20 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.209 0.429 0.185 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.221 0.232
26 11.215 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.205 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
28 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.233 0.465 0.169 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.219 0.224 0.235
34 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.224 0.449 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.215 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.217 0.445 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.235
42 11.215 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.224 0.449 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.215 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.209 0.429 0.185 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.224 0.232
50 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.205 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
52 11.215 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.215 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.205 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
59 11.215 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.132 0.534 0.030 0.209 0.209 0.228 0.095 0.095 0.091
0.133 0.126 0.123 0.133 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 87 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
0.00000040 0.00000060 0.00000104 2 1 Zn
0.24981706 0.24993416 -0.00045612 2 2 Zn
-0.00072066 0.25020815 0.25020816 2 3 Zn
0.24981706 -0.00045547 0.24993413 2 4 Zn
0.12522238 0.12571271 0.12571234 1 5 O
0.37541694 0.37534934 0.12507701 1 6 O
0.37541661 0.12507720 0.37534949 1 7 O
0.12581587 0.37513080 0.37513096 1 8 O
-0.00000051 -0.00000077 0.50000016 2 9 Zn
0.25185372 0.25059690 0.49631640 2 10 Zn
0.00072087 0.25020794 0.74979183 2 11 Zn
0.24981695 0.00045492 0.75006568 2 12 Zn
0.12697356 0.12702249 0.62410571 1 13 O
0.38866256 0.38623179 0.61376780 1 14 O
0.37629271 0.12712908 0.87287065 1 15 O
0.12697310 0.37589431 0.87297742 1 16 O
0.50000001 -0.00000108 -0.00000094 2 17 Zn
0.75018296 0.24993420 0.00045602 2 18 Zn
0.49625133 0.25037021 0.25037017 2 19 Zn
0.75018274 0.00045492 0.24993422 2 20 Zn
0.62370738 0.12712830 0.12712874 1 21 O
0.87302688 0.37589398 0.12702264 1 22 O
0.87302711 0.12702230 0.37589399 1 23 O
0.61133740 0.38623190 0.38623193 1 24 O
0.50000034 0.00000076 0.49999983 2 25 Zn
0.74814694 0.25059720 0.50368361 2 26 Zn
0.50374887 0.25037026 0.74962961 2 27 Zn
0.75018343 -0.00045383 0.75006607 2 28 Zn
0.62458339 0.12507737 0.62464995 1 29 O
0.87418416 0.37513097 0.62486893 1 30 O
0.87477848 0.12571276 0.87428854 1 31 O
0.62458303 0.37534975 0.87492305 1 32 O
-0.00000060 0.50000039 -0.00000088 2 33 Zn
0.24981671 0.75006564 0.00045572 2 34 Zn
0.00072065 0.74979182 0.25020793 2 35 Zn
0.25185361 0.49631589 0.25059693 2 36 Zn
0.12697363 0.62410581 0.12702258 1 37 O
0.37629291 0.87287087 0.12712951 1 38 O
0.38866249 0.61376746 0.38623214 1 39 O
0.12697285 0.87297701 0.37589385 1 40 O
0.00000067 0.50000012 0.49999983 2 41 Zn
0.25185420 0.74940291 0.50368349 2 42 Zn
-0.00071974 0.74979200 0.74979204 2 43 Zn
0.25185429 0.50368398 0.74940284 2 44 Zn
0.12581604 0.62486868 0.62486864 1 45 O
0.37541681 0.87492276 0.62465063 1 46 O
0.37541688 0.62465058 0.87492293 1 47 O
0.12522226 0.87428772 0.87428831 1 48 O
0.50000005 0.50000008 0.00000076 2 49 Zn
0.75018311 0.75006599 -0.00045464 2 50 Zn
0.50374865 0.74962968 0.25037042 2 51 Zn
0.74814663 0.50368407 0.25059723 2 52 Zn
0.62458355 0.62465043 0.12507724 1 53 O
0.87477824 0.87428781 0.12571233 1 54 O
0.87418420 0.62486911 0.37513108 1 55 O
0.62458324 0.87492271 0.37534997 1 56 O
0.74814612 0.74940290 0.49631694 2 57 Zn
0.49625139 0.74962951 0.74962967 2 58 Zn
0.74814596 0.49631624 0.74940286 2 59 Zn
0.61133717 0.61376753 0.61376723 1 60 O
0.87302711 0.87297716 0.62410608 1 61 O
0.87302697 0.62410572 0.87297708 1 62 O
0.62370753 0.87287064 0.87287057 1 63 O
0.49999989 0.49999954 0.49999958 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 6
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2065 -60053.1850 -60053.2005 0.0046 -3.5913
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2103 -60053.2011 -60053.2163 0.0041 -3.5903
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2044 -60053.1942 -60053.2097 0.0025 -3.5907
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.2041 -60053.1999 -60053.2153 0.0009 -3.5908
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.2044 -60053.2006 -60053.2160 0.0009 -3.5909
Dipole moment in 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 -60053.2041 -60053.2036 -60053.2189 0.0002 -3.5909
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2036
siesta: Atomic forces (eV/Ang):
1 0.000048 0.000050 0.000086
2 -0.023226 -0.011938 -0.060735
3 -0.084453 -0.014762 -0.014763
4 -0.023244 -0.060674 -0.011934
5 -0.005948 -0.005347 -0.005328
6 -0.008816 -0.026334 -0.026305
7 -0.008798 -0.026310 -0.026325
8 0.006459 0.013330 0.013317
9 -0.000010 -0.000068 0.000004
10 0.050215 -0.058690 0.066311
11 0.084500 -0.014745 0.014754
12 -0.023245 0.060626 0.011965
13 0.053836 0.037441 -0.062401
14 -0.044577 0.030007 -0.030024
15 0.019643 0.016448 -0.016486
16 0.053816 0.062311 -0.037531
17 -0.000010 -0.000088 -0.000081
18 0.023217 -0.011947 0.060726
19 0.069052 -0.068114 -0.068091
20 0.023227 0.060627 -0.011946
21 -0.019728 0.016465 0.016452
22 -0.053800 0.062333 0.037491
23 -0.053842 0.037508 0.062297
24 0.044617 0.030003 0.030009
25 0.000000 0.000030 -0.000015
26 -0.050176 -0.058704 -0.066346
27 -0.069030 -0.068062 0.068092
28 0.023291 -0.060572 0.011935
29 0.008834 -0.026311 0.026331
30 -0.006405 0.013377 -0.013318
31 0.005933 -0.005376 0.005323
32 0.008803 -0.026353 0.026324
33 -0.000030 0.000020 -0.000051
34 -0.023232 0.011978 0.060712
35 0.084468 0.014734 -0.014765
36 0.050207 0.066294 -0.058710
37 0.053743 -0.062369 0.037495
38 0.019621 -0.016498 0.016442
39 -0.044560 -0.029987 0.029983
40 0.053868 -0.037426 0.062355
41 0.000040 -0.000001 -0.000016
42 0.050218 0.058691 -0.066298
43 -0.084385 0.014744 0.014755
44 0.050240 -0.066342 0.058705
45 0.006458 -0.013292 -0.013282
46 -0.008782 0.026346 0.026292
47 -0.008795 0.026317 0.026346
48 -0.005982 0.005382 0.005357
49 -0.000002 0.000011 0.000047
50 0.023278 0.011940 -0.060650
51 -0.069019 0.068068 -0.068056
52 -0.050165 -0.066298 -0.058686
53 0.008791 0.026319 -0.026299
54 0.005958 0.005363 -0.005366
55 -0.006428 -0.013343 0.013341
56 0.008789 0.026311 -0.026336
57 -0.050197 0.058678 0.066278
58 0.069043 0.068081 0.068057
59 -0.050236 0.066308 0.058692
60 0.044572 -0.030007 -0.029992
61 -0.053869 -0.037475 -0.062242
62 -0.053851 -0.062230 -0.037481
63 -0.019591 -0.016449 -0.016501
64 -0.000001 -0.000017 0.000008
----------------------------------------
Tot 0.000349 0.000015 -0.000077
----------------------------------------
Max 0.084500
Res 0.039675 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.084500 constrained
Stress-tensor-Voigt (kbar): 32.23 1.81 1.81 0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60059.4169
Target enthalpy (eV/cell) -60053.2189
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 6.783 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
6 6.793 1.859 -0.040 1.753 1.749 1.735 -0.099 -0.098 -0.098
0.005 0.005 0.008 0.005 0.008
7 6.793 1.859 -0.040 1.749 1.753 1.735 -0.098 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
8 6.788 1.859 -0.040 1.753 1.753 1.724 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
13 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
14 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
21 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
23 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
24 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.793 1.859 -0.040 1.749 1.753 1.735 -0.098 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
30 6.788 1.859 -0.040 1.753 1.753 1.724 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
31 6.783 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
32 6.793 1.859 -0.040 1.753 1.749 1.735 -0.099 -0.098 -0.098
0.005 0.005 0.008 0.005 0.008
37 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
38 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
45 6.788 1.859 -0.040 1.753 1.753 1.724 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
46 6.793 1.859 -0.040 1.749 1.753 1.735 -0.098 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
47 6.793 1.859 -0.040 1.753 1.749 1.735 -0.099 -0.098 -0.098
0.005 0.005 0.008 0.005 0.008
48 6.783 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
53 6.793 1.859 -0.040 1.753 1.749 1.735 -0.099 -0.098 -0.098
0.005 0.005 0.008 0.005 0.008
54 6.783 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
55 6.788 1.859 -0.040 1.753 1.753 1.724 -0.099 -0.099 -0.096
0.005 0.005 0.008 0.005 0.008
56 6.793 1.859 -0.040 1.749 1.753 1.735 -0.098 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
60 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
62 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
63 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095
0.005 0.005 0.008 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 11.231 0.458 0.173 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.224 0.234
2 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.233 0.465 0.169 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.220 0.235
10 11.214 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.233 0.461 0.171 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.225 0.225 0.231
18 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.207 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
20 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.212 0.433 0.184 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.222 0.232
26 11.214 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.207 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
28 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.233 0.465 0.169 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.220 0.224 0.235
34 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.214 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.217 0.444 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.235
42 11.214 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.214 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.212 0.433 0.184 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.224 0.232
50 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.207 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
52 11.214 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.214 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.207 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
59 11.214 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.125 0.533 0.030 0.208 0.208 0.226 0.095 0.095 0.092
0.132 0.125 0.123 0.132 0.125
mulliken: Qtot = 567.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0160
* Maximum dynamic memory allocated = 87 MB
siesta: ==============================
Begin CG move = 6
==============================
outcoor: Atomic coordinates (fractional):
0.00000089 0.00000123 0.00000212 2 1 Zn
0.24955198 0.24979794 -0.00143854 2 2 Zn
-0.00201565 0.25026079 0.25026093 2 3 Zn
0.24955186 -0.00143714 0.24979793 2 4 Zn
0.12524104 0.12591411 0.12591355 1 5 O
0.37544045 0.37512988 0.12431818 1 6 O
0.37543999 0.12431849 0.37513030 1 7 O
0.12597054 0.37514947 0.37514951 1 8 O
-0.00000086 -0.00000168 0.50000024 2 9 Zn
0.25318114 0.25062023 0.49593228 2 10 Zn
0.00201628 0.25026057 0.74973907 2 11 Zn
0.24955163 0.00143593 0.75020191 2 12 Zn
0.12754045 0.12745117 0.62335669 1 13 O
0.38931769 0.38596129 0.61403806 1 14 O
0.37684072 0.12738887 0.87261063 1 15 O
0.12753944 0.37664283 0.87254818 1 16 O
0.49999994 -0.00000233 -0.00000210 2 17 Zn
0.75044799 0.24979797 0.00143831 2 18 Zn
0.49571972 0.25014033 0.25014038 2 19 Zn
0.75044774 0.00143595 0.24979806 2 20 Zn
0.62315905 0.12738765 0.12738828 1 21 O
0.87246061 0.37664227 0.12745164 1 22 O
0.87246077 0.12745111 0.37664220 1 23 O
0.61068245 0.38596147 0.38596150 1 24 O
0.50000056 0.00000134 0.49999964 2 25 Zn
0.74682012 0.25062063 0.50406760 2 26 Zn
0.50428083 0.25014078 0.74985916 2 27 Zn
0.75044929 -0.00143395 0.75020243 2 28 Zn
0.62456013 0.12431877 0.62486885 1 29 O
0.87402973 0.37515001 0.62485025 1 30 O
0.87476020 0.12591400 0.87408785 1 31 O
0.62455945 0.37513043 0.87568197 1 32 O
-0.00000116 0.50000075 -0.00000175 2 33 Zn
0.24955134 0.75020198 0.00143773 2 34 Zn
0.00201577 0.74973898 0.25026048 2 35 Zn
0.25318088 0.49593142 0.25062012 2 36 Zn
0.12754000 0.62335718 0.12745164 1 37 O
0.37684095 0.87261089 0.12738948 1 38 O
0.38931777 0.61403769 0.38596165 1 39 O
0.12753937 0.87254820 0.37664245 1 40 O
0.00000127 0.50000012 0.49999962 2 41 Zn
0.25318193 0.74937937 0.50406774 2 42 Zn
-0.00201394 0.74973930 0.74973943 2 43 Zn
0.25318223 0.50406805 0.74937943 2 44 Zn
0.12597093 0.62484987 0.62485011 1 45 O
0.37544036 0.87568164 0.62486978 1 46 O
0.37544036 0.62486991 0.87568188 1 47 O
0.12524075 0.87408684 0.87408776 1 48 O
0.50000007 0.50000018 0.00000149 2 49 Zn
0.75044865 0.75020235 -0.00143575 2 50 Zn
0.50428062 0.74985906 0.25014109 2 51 Zn
0.74681972 0.50406850 0.25062081 2 52 Zn
0.62456030 0.62486965 0.12431859 1 53 O
0.87475997 0.87408684 0.12591329 1 54 O
0.87402966 0.62485025 0.37514982 1 55 O
0.62455966 0.87568134 0.37513091 1 56 O
0.74681869 0.74937937 0.49593274 2 57 Zn
0.49571964 0.74985891 0.74985910 2 58 Zn
0.74681816 0.49593198 0.74937936 2 59 Zn
0.61068202 0.61403785 0.61403742 1 60 O
0.87246065 0.87254806 0.62335808 1 61 O
0.87246059 0.62335761 0.87254792 1 62 O
0.62315993 0.87261075 0.87261041 1 63 O
0.49999992 0.49999920 0.49999947 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 7
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2249 -60053.2221 -60053.2374 0.0092 -3.5922
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2367 -60053.2110 -60053.2261 0.0104 -3.5923
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2202 -60053.2201 -60053.2355 0.0047 -3.5919
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.2194 -60053.2198 -60053.2350 0.0034 -3.5919
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.2199 -60053.2185 -60053.2337 0.0018 -3.5920
Dipole moment in 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 -60053.2195 -60053.2186 -60053.2338 0.0005 -3.5919
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2186
siesta: Atomic forces (eV/Ang):
1 0.000095 0.000115 0.000172
2 -0.040292 0.012309 -0.077062
3 -0.064731 0.012228 0.012218
4 -0.040321 -0.076976 0.012298
5 -0.026077 -0.013290 -0.013281
6 -0.005184 -0.062128 -0.013294
7 -0.005132 -0.013286 -0.062146
8 0.032660 -0.012878 -0.012860
9 -0.000044 -0.000141 0.000011
10 -0.018182 -0.034017 0.044890
11 0.064791 0.012231 -0.012257
12 -0.040339 0.076919 -0.012275
13 0.033018 0.007918 -0.054038
14 -0.058537 0.053391 -0.053376
15 -0.020095 -0.013553 0.013491
16 0.033165 0.054078 -0.007943
17 -0.000009 -0.000196 -0.000182
18 0.040273 0.012282 0.077058
19 0.091959 -0.045352 -0.045337
20 0.040338 0.076931 0.012311
21 0.020050 -0.013502 -0.013498
22 -0.033107 0.054075 0.007936
23 -0.033134 0.007923 0.054011
24 0.058594 0.053361 0.053332
25 0.000005 0.000080 -0.000017
26 0.018174 -0.034030 -0.044935
27 -0.091978 -0.045340 0.045350
28 0.040447 -0.076845 -0.012291
29 0.005191 -0.013231 0.062159
30 -0.032619 -0.012872 0.012868
31 0.026143 -0.013262 0.013272
32 0.005175 -0.062138 0.013314
33 -0.000077 0.000039 -0.000126
34 -0.040326 -0.012295 0.077036
35 0.064769 -0.012233 0.012261
36 -0.018163 0.044926 -0.034031
37 0.033059 -0.054128 0.007931
38 -0.020135 0.013488 -0.013544
39 -0.058566 -0.053387 0.053347
40 0.033181 -0.007939 0.054068
41 0.000093 -0.000004 -0.000020
42 -0.018273 0.034006 -0.044745
43 -0.064699 -0.012224 -0.012229
44 -0.018216 -0.044938 0.034059
45 0.032680 0.012895 0.012865
46 -0.005138 0.013318 0.062082
47 -0.005143 0.062129 0.013336
48 -0.026142 0.013294 0.013242
49 0.000003 0.000025 0.000102
50 0.040388 -0.012305 -0.076981
51 -0.091972 0.045342 -0.045345
52 0.018166 -0.044991 -0.034057
53 0.005164 0.062129 -0.013262
54 0.026102 0.013283 -0.013230
55 -0.032628 0.012901 -0.012825
56 0.005173 0.013296 -0.062116
57 0.018275 0.033990 0.044722
58 0.091981 0.045357 0.045329
59 0.018212 0.044926 0.034042
60 0.058535 -0.053427 -0.053364
61 -0.033148 -0.007889 -0.053959
62 -0.033207 -0.053996 -0.007931
63 0.020193 0.013523 0.013472
64 0.000008 -0.000013 -0.000008
----------------------------------------
Tot 0.000450 -0.000098 0.000020
----------------------------------------
Max 0.091981
Res 0.037665 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.091981 constrained
Stress-tensor-Voigt (kbar): 31.66 1.75 1.75 -0.00 0.00 0.00
(Free)E + p*V (eV/cell) -60059.3133
Target enthalpy (eV/cell) -60053.2338
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 6.781 1.861 -0.040 1.747 1.747 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
6 6.794 1.859 -0.041 1.753 1.748 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
7 6.794 1.859 -0.041 1.748 1.753 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
8 6.785 1.859 -0.039 1.753 1.753 1.720 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
13 6.781 1.861 -0.040 1.746 1.749 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
14 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.782 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.781 1.861 -0.040 1.749 1.746 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
21 6.782 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.781 1.861 -0.040 1.749 1.746 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
23 6.781 1.861 -0.040 1.746 1.749 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
24 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.794 1.859 -0.041 1.748 1.753 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
30 6.785 1.859 -0.039 1.753 1.753 1.720 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
31 6.781 1.861 -0.040 1.747 1.747 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
32 6.794 1.859 -0.041 1.753 1.748 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
37 6.781 1.861 -0.040 1.749 1.746 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
38 6.782 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.781 1.861 -0.040 1.746 1.749 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
45 6.785 1.859 -0.039 1.753 1.753 1.720 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
46 6.794 1.859 -0.041 1.748 1.753 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
47 6.794 1.859 -0.041 1.753 1.748 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
48 6.781 1.861 -0.040 1.747 1.747 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
53 6.794 1.859 -0.041 1.753 1.748 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
54 6.781 1.861 -0.040 1.747 1.747 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
55 6.785 1.859 -0.039 1.753 1.753 1.720 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
56 6.794 1.859 -0.041 1.748 1.753 1.737 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
60 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.781 1.861 -0.040 1.746 1.749 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
62 6.781 1.861 -0.040 1.749 1.746 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
63 6.782 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095
0.005 0.005 0.008 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 11.238 0.464 0.170 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.225 0.225 0.235
2 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.226 0.452 0.175 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.231 0.466 0.169 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.219 0.235
10 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.226 0.452 0.175 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.231 0.460 0.172 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.005 0.007 0.005 0.224 0.224 0.231
18 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
20 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.210 0.429 0.186 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.222 0.232
26 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
28 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.231 0.466 0.169 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.219 0.224 0.235
34 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.226 0.452 0.175 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.218 0.446 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.235
42 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.226 0.452 0.175 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.210 0.429 0.186 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.225 0.232
50 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
52 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
59 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.129 0.532 0.030 0.209 0.209 0.227 0.095 0.095 0.092
0.133 0.126 0.123 0.133 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 87 MB
siesta: ==============================
Begin CG move = 7
==============================
outcoor: Atomic coordinates (fractional):
0.00000168 0.00000223 0.00000386 2 1 Zn
0.24912786 0.24958000 -0.00301042 2 2 Zn
-0.00408764 0.25034503 0.25034538 2 3 Zn
0.24912753 -0.00300780 0.24958001 2 4 Zn
0.12527090 0.12623636 0.12623548 1 5 O
0.37547806 0.37477873 0.12310406 1 6 O
0.37547741 0.12310455 0.37477960 1 7 O
0.12621800 0.37517936 0.37517920 1 8 O
-0.00000142 -0.00000314 0.50000037 2 9 Zn
0.25530499 0.25065755 0.49531768 2 10 Zn
0.00408894 0.25034478 0.74965465 2 11 Zn
0.24912713 0.00300554 0.75041989 2 12 Zn
0.12844747 0.12813706 0.62215824 1 13 O
0.39036589 0.38552850 0.61447047 1 14 O
0.37771754 0.12780453 0.87219460 1 15 O
0.12844558 0.37784046 0.87186140 1 16 O
0.49999983 -0.00000433 -0.00000395 2 17 Zn
0.75087203 0.24958001 0.00300998 2 18 Zn
0.49486914 0.24977254 0.24977272 2 19 Zn
0.75087176 0.00300560 0.24958021 2 20 Zn
0.62228171 0.12780259 0.12780352 1 21 O
0.87155459 0.37783954 0.12813804 1 22 O
0.87155463 0.12813720 0.37783934 1 23 O
0.60963454 0.38552879 0.38552881 1 24 O
0.50000089 0.00000225 0.49999936 2 25 Zn
0.74469721 0.25065811 0.50468198 2 26 Zn
0.50513197 0.24977361 0.75022644 2 27 Zn
0.75087465 -0.00300214 0.75042061 2 28 Zn
0.62452291 0.12310501 0.62521909 1 29 O
0.87378265 0.37518048 0.62482037 1 30 O
0.87473094 0.12623598 0.87376674 1 31 O
0.62452172 0.37477952 0.87689623 1 32 O
-0.00000204 0.50000133 -0.00000314 2 33 Zn
0.24912674 0.75042011 0.00300896 2 34 Zn
0.00408794 0.74965442 0.25034456 2 35 Zn
0.25530451 0.49531627 0.25065722 2 36 Zn
0.12844618 0.62215938 0.12813814 1 37 O
0.37771781 0.87219491 0.12780543 1 38 O
0.39036622 0.61447005 0.38552886 1 39 O
0.12844581 0.87186210 0.37784022 1 40 O
0.00000224 0.50000012 0.49999928 2 41 Zn
0.25530629 0.74934171 0.50468254 2 42 Zn
-0.00408467 0.74965497 0.74965526 2 43 Zn
0.25530692 0.50468257 0.74934197 2 44 Zn
0.12621876 0.62481977 0.62482045 1 45 O
0.37547804 0.87689585 0.62522041 1 46 O
0.37547793 0.62522084 0.87689619 1 47 O
0.12527033 0.87376543 0.87376688 1 48 O
0.50000010 0.50000035 0.00000265 2 49 Zn
0.75087350 0.75042051 -0.00300553 2 50 Zn
0.50513177 0.75022606 0.24977416 2 51 Zn
0.74469666 0.50468359 0.25065852 2 52 Zn
0.62452310 0.62522038 0.12310475 1 53 O
0.87473074 0.87376529 0.12623482 1 54 O
0.87378241 0.62482007 0.37517979 1 55 O
0.62452193 0.87689514 0.37478042 1 56 O
0.74469481 0.74934171 0.49531801 2 57 Zn
0.49486884 0.75022595 0.75022619 2 58 Zn
0.74469369 0.49531717 0.74934176 2 59 Zn
0.60963378 0.61447036 0.61446971 1 60 O
0.87155431 0.87186152 0.62216128 1 61 O
0.87155439 0.62216063 0.87186125 1 62 O
0.62228378 0.87219493 0.87219414 1 63 O
0.49999996 0.49999865 0.49999930 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 8
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2063 -60053.2010 -60053.2161 0.0156 -3.5959
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2371 -60053.1705 -60053.1852 0.0162 -3.5961
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.1942 -60053.1959 -60053.2115 0.0063 -3.5950
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.1928 -60053.1955 -60053.2106 0.0049 -3.5950
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.1934 -60053.1905 -60053.2056 0.0029 -3.5950
Dipole moment in 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 -60053.1924 -60053.1903 -60053.2053 0.0006 -3.5950
Dipole moment in 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 -60053.1924 -60053.1903 -60053.2052 0.0008 -3.5950
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 8 -60053.1923 -60053.1912 -60053.2062 0.0003 -3.5952
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.1913
siesta: Atomic forces (eV/Ang):
1 0.000164 0.000214 0.000313
2 -0.059277 0.045506 -0.017913
3 0.184790 0.046751 0.046724
4 -0.059320 -0.017972 0.045468
5 -0.052153 -0.026256 -0.026229
6 0.005511 -0.112389 -0.004707
7 0.005608 -0.004662 -0.112462
8 0.084785 -0.050578 -0.050507
9 -0.000099 -0.000256 0.000031
10 -0.336454 0.033522 0.074292
11 -0.184830 0.046717 -0.046816
12 -0.059379 0.018082 -0.045430
13 -0.003353 -0.035078 -0.043085
14 -0.079644 0.086948 -0.086939
15 -0.088880 -0.061396 0.061254
16 -0.003102 0.043331 0.035016
17 -0.000027 -0.000363 -0.000335
18 0.059232 0.045467 0.017946
19 0.116501 -0.018991 -0.018971
20 0.059267 0.018093 0.045387
21 0.088845 -0.061437 -0.061231
22 0.003114 0.043303 -0.035059
23 0.003054 -0.035098 0.043197
24 0.079725 0.086923 0.086931
25 0.000014 0.000150 -0.000036
26 0.336306 0.033523 -0.074353
27 -0.116585 -0.019038 0.019009
28 0.059556 -0.018193 -0.045449
29 -0.005545 -0.004585 0.112490
30 -0.084691 -0.050594 0.050585
31 0.052418 -0.026202 0.026264
32 -0.005557 -0.112361 0.004757
33 -0.000161 0.000080 -0.000243
34 -0.059331 -0.045516 0.017978
35 -0.184751 -0.046723 0.046810
36 -0.336445 0.074458 0.033647
37 -0.003235 -0.043287 -0.035130
38 -0.088906 0.061324 -0.061334
39 -0.079692 -0.086956 0.086926
40 -0.003053 0.034959 0.043195
41 0.000193 0.000003 -0.000035
42 -0.336781 -0.033276 -0.074000
43 0.184521 -0.046722 -0.046740
44 -0.336851 -0.073977 -0.033279
45 0.084819 0.050602 0.050556
46 0.005673 0.004685 0.112321
47 0.005613 0.112367 0.004779
48 -0.052280 0.026246 0.026195
49 0.000003 0.000032 0.000183
50 0.059455 -0.045480 -0.018151
51 -0.116591 0.019023 -0.019038
52 0.336199 -0.074571 0.033255
53 -0.005571 0.112429 -0.004638
54 0.052326 0.026257 -0.026154
55 -0.084680 0.050649 -0.050500
56 -0.005538 0.004667 -0.112408
57 0.336707 -0.033335 0.074004
58 0.116565 0.019048 0.018998
59 0.336837 0.073996 -0.033278
60 0.079816 -0.086911 -0.086846
61 0.003031 0.035066 -0.043129
62 0.002997 -0.043154 0.035038
63 0.089058 0.061297 0.061208
64 0.000031 -0.000003 -0.000035
----------------------------------------
Tot -0.000027 0.000355 0.000301
----------------------------------------
Max 0.336851
Res 0.090061 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.336851 constrained
Stress-tensor-Voigt (kbar): 31.10 1.29 1.29 -0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60059.0279
Target enthalpy (eV/cell) -60053.2062
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 1.862 -0.040 1.744 1.744 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
6 6.796 1.859 -0.041 1.754 1.747 1.740 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
7 6.796 1.859 -0.041 1.747 1.754 1.740 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.009
8 6.780 1.859 -0.038 1.753 1.753 1.713 -0.098 -0.098 -0.094
0.005 0.005 0.007 0.005 0.008
13 6.781 1.861 -0.040 1.748 1.748 1.724 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
14 6.766 1.822 -0.024 1.739 1.739 1.730 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.784 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.781 1.861 -0.040 1.748 1.748 1.724 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
21 6.784 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.781 1.861 -0.040 1.748 1.748 1.724 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
23 6.781 1.861 -0.040 1.748 1.748 1.724 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
24 6.766 1.822 -0.024 1.739 1.739 1.730 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.796 1.859 -0.041 1.747 1.754 1.740 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.009
30 6.780 1.859 -0.038 1.753 1.753 1.713 -0.098 -0.098 -0.094
0.005 0.005 0.007 0.005 0.008
31 6.776 1.862 -0.040 1.744 1.744 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
32 6.796 1.859 -0.041 1.754 1.747 1.740 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
37 6.781 1.861 -0.040 1.748 1.748 1.724 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
38 6.784 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.766 1.822 -0.024 1.739 1.739 1.730 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.781 1.861 -0.040 1.748 1.748 1.724 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
45 6.780 1.859 -0.038 1.753 1.753 1.713 -0.098 -0.098 -0.094
0.005 0.005 0.007 0.005 0.008
46 6.796 1.859 -0.041 1.747 1.754 1.740 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.009
47 6.796 1.859 -0.041 1.754 1.747 1.740 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
48 6.776 1.862 -0.040 1.744 1.744 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
53 6.796 1.859 -0.041 1.754 1.747 1.740 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
54 6.776 1.862 -0.040 1.744 1.744 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
55 6.780 1.859 -0.038 1.753 1.753 1.713 -0.098 -0.098 -0.094
0.005 0.005 0.007 0.005 0.008
56 6.796 1.859 -0.041 1.747 1.754 1.740 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.009
60 6.766 1.822 -0.024 1.739 1.739 1.730 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.781 1.861 -0.040 1.748 1.748 1.724 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
62 6.781 1.861 -0.040 1.748 1.748 1.724 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
63 6.784 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095
0.005 0.005 0.008 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 0.474 0.166 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 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.229 0.457 0.173 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.236
4 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.229 0.467 0.168 1.974 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.006 0.223 0.217 0.234
10 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.229 0.457 0.173 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.236
12 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.229 0.458 0.173 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.005 0.007 0.005 0.224 0.224 0.230
18 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.203 0.418 0.198 1.974 1.972 1.981 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.229
20 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.207 0.422 0.190 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.223 0.232
26 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.203 0.418 0.198 1.974 1.972 1.981 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.229
28 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.229 0.467 0.168 1.975 1.976 1.983 1.974 1.982 0.007
0.006 0.005 0.008 0.005 0.217 0.223 0.234
34 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.229 0.457 0.173 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.236
36 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.220 0.449 0.174 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
42 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.229 0.457 0.173 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.236
44 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.207 0.422 0.190 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.224 0.232
50 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.203 0.418 0.198 1.974 1.972 1.981 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.229
52 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.203 0.418 0.198 1.974 1.972 1.981 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.229
59 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.135 0.531 0.030 0.210 0.210 0.227 0.095 0.095 0.091
0.134 0.128 0.124 0.134 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 88 MB
siesta: ==============================
Begin CG move = 8
==============================
outcoor: Atomic coordinates (fractional):
0.00000101 0.00000137 0.00000237 2 1 Zn
0.24949125 0.24976674 -0.00166362 2 2 Zn
-0.00231234 0.25027285 0.25027302 2 3 Zn
0.24949109 -0.00166205 0.24976673 2 4 Zn
0.12524532 0.12596026 0.12595965 1 5 O
0.37544583 0.37507960 0.12414433 1 6 O
0.37544535 0.12414466 0.37508008 1 7 O
0.12600597 0.37515375 0.37515376 1 8 O
-0.00000094 -0.00000189 0.50000026 2 9 Zn
0.25348526 0.25062557 0.49584427 2 10 Zn
0.00231307 0.25027263 0.74972698 2 11 Zn
0.24949085 0.00166069 0.75023312 2 12 Zn
0.12767033 0.12754938 0.62318508 1 13 O
0.38946778 0.38589932 0.61409998 1 14 O
0.37696628 0.12744839 0.87255106 1 15 O
0.12766919 0.37681432 0.87244984 1 16 O
0.49999993 -0.00000261 -0.00000236 2 17 Zn
0.75050871 0.24976676 0.00166336 2 18 Zn
0.49559792 0.25008767 0.25008773 2 19 Zn
0.75050846 0.00166071 0.24976687 2 20 Zn
0.62303342 0.12744706 0.12744774 1 21 O
0.87233088 0.37681371 0.12754993 1 22 O
0.87233102 0.12754935 0.37681362 1 23 O
0.61053240 0.38589952 0.38589955 1 24 O
0.50000060 0.00000147 0.49999960 2 25 Zn
0.74651614 0.25062599 0.50415557 2 26 Zn
0.50440271 0.25008820 0.74991175 2 27 Zn
0.75051019 -0.00165851 0.75023367 2 28 Zn
0.62455480 0.12414496 0.62491900 1 29 O
0.87399435 0.37515437 0.62484598 1 30 O
0.87475601 0.12596010 0.87404187 1 31 O
0.62455405 0.37508018 0.87585584 1 32 O
-0.00000128 0.50000083 -0.00000195 2 33 Zn
0.24949054 0.75023321 0.00166272 2 34 Zn
0.00231249 0.74972687 0.25027252 2 35 Zn
0.25348497 0.49584334 0.25062543 2 36 Zn
0.12766976 0.62318566 0.12754994 1 37 O
0.37696651 0.87255132 0.12744904 1 38 O
0.38946790 0.61409960 0.38589967 1 39 O
0.12766917 0.87244995 0.37681397 1 40 O
0.00000141 0.50000012 0.49999957 2 41 Zn
0.25348612 0.74937398 0.50415578 2 42 Zn
-0.00231046 0.74972722 0.74972738 2 43 Zn
0.25348647 0.50415605 0.74937407 2 44 Zn
0.12600642 0.62484556 0.62484586 1 45 O
0.37544576 0.87585551 0.62491999 1 46 O
0.37544574 0.62492016 0.87585576 1 47 O
0.12524498 0.87404082 0.87404181 1 48 O
0.50000007 0.50000021 0.00000165 2 49 Zn
0.75050948 0.75023358 -0.00166054 2 50 Zn
0.50440249 0.74991161 0.25008855 2 51 Zn
0.74651571 0.50415658 0.25062621 2 52 Zn
0.62455497 0.62491987 0.12414477 1 53 O
0.87475578 0.87404080 0.12595933 1 54 O
0.87399426 0.62484593 0.37515411 1 55 O
0.62455426 0.87585514 0.37508072 1 56 O
0.74651457 0.74937397 0.49584471 2 57 Zn
0.49559782 0.74991147 0.74991166 2 58 Zn
0.74651395 0.49584395 0.74937397 2 59 Zn
0.61053192 0.61409978 0.61409932 1 60 O
0.87233086 0.87244975 0.62318671 1 61 O
0.87233083 0.62318621 0.87244959 1 62 O
0.62303447 0.87255121 0.87255080 1 63 O
0.49999992 0.49999912 0.49999945 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 9
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2303 -60053.2021 -60053.2171 0.0166 -3.5926
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2532 -60053.2050 -60053.2203 0.0136 -3.5937
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2230 -60053.2099 -60053.2247 0.0082 -3.5925
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.2220 -60053.2126 -60053.2277 0.0052 -3.5924
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.2217 -60053.2153 -60053.2304 0.0027 -3.5923
Dipole moment in 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 -60053.2207 -60053.2185 -60053.2336 0.0006 -3.5924
Dipole moment in 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 -60053.2205 -60053.2184 -60053.2336 0.0007 -3.5924
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 8 -60053.2205 -60053.2196 -60053.2347 0.0002 -3.5922
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2195
siesta: Atomic forces (eV/Ang):
1 0.000108 0.000124 0.000185
2 -0.039790 0.017780 -0.068928
3 -0.040969 0.017128 0.017121
4 -0.039722 -0.069033 0.017820
5 -0.028999 -0.014089 -0.014078
6 -0.002199 -0.070168 -0.010791
7 -0.002136 -0.010758 -0.070183
8 0.041461 -0.019213 -0.019175
9 -0.000052 -0.000149 0.000017
10 -0.048927 -0.025045 0.040485
11 0.040997 0.017154 -0.017189
12 -0.039745 0.068982 -0.017791
13 0.029075 0.001213 -0.053088
14 -0.060464 0.058203 -0.058187
15 -0.029761 -0.020381 0.020296
16 0.029266 0.053172 -0.001216
17 -0.000014 -0.000218 -0.000201
18 0.039704 0.017795 0.069085
19 0.094487 -0.041810 -0.041795
20 0.039674 0.068991 0.017784
21 0.029742 -0.020321 -0.020308
22 -0.029221 0.053224 0.001207
23 -0.029251 0.001199 0.053147
24 0.060486 0.058159 0.058168
25 0.000003 0.000085 -0.000021
26 0.048844 -0.025046 -0.040545
27 -0.094545 -0.041826 0.041826
28 0.039854 -0.068927 -0.017811
29 0.002202 -0.010701 0.070210
30 -0.041420 -0.019201 0.019237
31 0.029108 -0.014053 0.014084
32 0.002166 -0.070167 0.010809
33 -0.000088 0.000045 -0.000135
34 -0.039743 -0.017799 0.069070
35 0.041009 -0.017129 0.017171
36 -0.048883 0.040530 -0.025040
37 0.029118 -0.053209 0.001206
38 -0.029798 0.020330 -0.020368
39 -0.060487 -0.058198 0.058163
40 0.029259 -0.001221 0.053152
41 0.000104 -0.000002 -0.000021
42 -0.048934 0.025064 -0.040535
43 -0.040970 -0.017129 -0.017135
44 -0.048947 -0.040534 0.025069
45 0.041517 0.019225 0.019204
46 -0.002104 0.010761 0.070086
47 -0.002140 0.070141 0.010807
48 -0.029094 0.014116 0.014061
49 -0.000003 0.000025 0.000119
50 0.039799 -0.017823 -0.069053
51 -0.094537 0.041821 -0.041829
52 0.048874 -0.040595 -0.025074
53 0.002175 0.070173 -0.010713
54 0.029071 0.014098 -0.014056
55 -0.041415 0.019264 -0.019172
56 0.002176 0.010758 -0.070152
57 0.048936 0.025047 0.040514
58 0.094538 0.041836 0.041798
59 0.048950 0.040524 0.025056
60 0.060481 -0.058222 -0.058166
61 -0.029260 -0.001196 -0.053086
62 -0.029299 -0.053089 -0.001214
63 0.029718 0.020458 0.020423
64 0.000017 -0.000013 -0.000012
----------------------------------------
Tot -0.000002 0.000161 0.000311
----------------------------------------
Max 0.094545
Res 0.038360 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.094545 constrained
Stress-tensor-Voigt (kbar): 31.59 1.82 1.82 -0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60059.3271
Target enthalpy (eV/cell) -60053.2347
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 6.780 1.861 -0.040 1.746 1.746 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
6 6.794 1.859 -0.041 1.753 1.748 1.738 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
7 6.794 1.859 -0.041 1.748 1.753 1.738 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
8 6.784 1.859 -0.039 1.753 1.753 1.719 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
13 6.781 1.861 -0.040 1.747 1.749 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
14 6.765 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.783 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.781 1.861 -0.040 1.749 1.747 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
21 6.783 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.781 1.861 -0.040 1.749 1.747 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
23 6.781 1.861 -0.040 1.747 1.749 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
24 6.765 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.794 1.859 -0.041 1.748 1.753 1.738 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
30 6.784 1.859 -0.039 1.753 1.753 1.719 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
31 6.780 1.861 -0.040 1.746 1.746 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
32 6.794 1.859 -0.041 1.753 1.748 1.738 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
37 6.781 1.861 -0.040 1.749 1.747 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
38 6.783 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.765 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.781 1.861 -0.040 1.747 1.749 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
45 6.784 1.859 -0.039 1.753 1.753 1.719 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
46 6.794 1.859 -0.041 1.748 1.753 1.738 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
47 6.794 1.859 -0.041 1.753 1.748 1.738 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
48 6.780 1.861 -0.040 1.746 1.746 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
53 6.794 1.859 -0.041 1.753 1.748 1.738 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
54 6.780 1.861 -0.040 1.746 1.746 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
55 6.784 1.859 -0.039 1.753 1.753 1.719 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
56 6.794 1.859 -0.041 1.748 1.753 1.738 -0.099 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
60 6.765 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.781 1.861 -0.040 1.747 1.749 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
62 6.781 1.861 -0.040 1.749 1.747 1.724 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
63 6.783 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095
0.005 0.005 0.008 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 0.465 0.170 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.225 0.225 0.235
2 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.227 0.453 0.175 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.231 0.466 0.169 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.218 0.234
10 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.227 0.453 0.175 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.231 0.460 0.172 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.224 0.224 0.231
18 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.205 0.422 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
20 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.210 0.428 0.186 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.222 0.232
26 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.205 0.422 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
28 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.231 0.466 0.169 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.218 0.223 0.234
34 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.227 0.453 0.175 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.218 0.446 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.235
42 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.227 0.453 0.175 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.210 0.428 0.186 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.224 0.232
50 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.205 0.422 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
52 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.205 0.422 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.229
59 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.130 0.532 0.030 0.209 0.209 0.226 0.095 0.095 0.092
0.133 0.126 0.124 0.133 0.126
mulliken: Qtot = 567.000
cgvc: Finished line minimization 3. Mean atomic displacement = 0.0196
* Maximum dynamic memory allocated = 89 MB
siesta: ==============================
Begin CG move = 9
==============================
outcoor: Atomic coordinates (fractional):
0.00000273 0.00000351 0.00000566 2 1 Zn
0.24880185 0.24993608 -0.00324079 2 2 Zn
-0.00364513 0.25054806 0.25054820 2 3 Zn
0.24880252 -0.00324024 0.24993666 2 4 Zn
0.12487200 0.12588303 0.12588246 1 5 O
0.37543099 0.37394985 0.12352865 1 6 O
0.37543127 0.12352952 0.37395030 1 7 O
0.12665024 0.37489242 0.37489291 1 8 O
-0.00000185 -0.00000457 0.50000055 2 9 Zn
0.25364528 0.25028430 0.49618480 2 10 Zn
0.00364648 0.25054819 0.74945084 2 11 Zn
0.24880189 0.00323776 0.75006364 2 12 Zn
0.12840155 0.12782789 0.62197500 1 13 O
0.38906500 0.38656060 0.61343880 1 14 O
0.37690551 0.12731745 0.87268066 1 15 O
0.12840261 0.37802528 0.87217096 1 16 O
0.49999970 -0.00000647 -0.00000593 2 17 Zn
0.75119694 0.24993631 0.00324268 2 18 Zn
0.49652732 0.24935410 0.24935443 2 19 Zn
0.75119628 0.00323793 0.24993631 2 20 Zn
0.62309374 0.12731670 0.12731767 1 21 O
0.87159810 0.37802527 0.12782854 1 22 O
0.87159780 0.12782773 0.37802403 1 23 O
0.61093558 0.38656020 0.38656035 1 24 O
0.50000078 0.00000303 0.49999919 2 25 Zn
0.74635536 0.25028477 0.50381412 2 26 Zn
0.50347276 0.24935465 0.75064535 2 27 Zn
0.75120091 -0.00323426 0.75006397 2 28 Zn
0.62456983 0.12353070 0.62604900 1 29 O
0.87335077 0.37489345 0.62510765 1 30 O
0.87513099 0.12588329 0.87411945 1 31 O
0.62456840 0.37395054 0.87647183 1 32 O
-0.00000278 0.50000169 -0.00000440 2 33 Zn
0.24880157 0.75006367 0.00324166 2 34 Zn
0.00364588 0.74945152 0.25054827 2 35 Zn
0.25364550 0.49618428 0.25028414 2 36 Zn
0.12840122 0.62197411 0.12782857 1 37 O
0.37690526 0.87268142 0.12731839 1 38 O
0.38906490 0.61343824 0.38656038 1 39 O
0.12840260 0.87217126 0.37802469 1 40 O
0.00000316 0.50000009 0.49999914 2 41 Zn
0.25364625 0.74971539 0.50381463 2 42 Zn
-0.00364278 0.74945197 0.74945209 2 43 Zn
0.25364655 0.50381481 0.74971563 2 44 Zn
0.12665157 0.62510698 0.62510715 1 45 O
0.37543221 0.87647080 0.62604836 1 46 O
0.37543166 0.62604942 0.87647174 1 47 O
0.12487031 0.87411874 0.87411916 1 48 O
0.50000005 0.50000063 0.00000379 2 49 Zn
0.75119928 0.75006371 -0.00323868 2 50 Zn
0.50347265 0.75064503 0.24935505 2 51 Zn
0.74635528 0.50381469 0.25028467 2 52 Zn
0.62456965 0.62604952 0.12353030 1 53 O
0.87513029 0.87411842 0.12588230 1 54 O
0.87335067 0.62510787 0.37489340 1 55 O
0.62456875 0.87647024 0.37395146 1 56 O
0.74635465 0.74971515 0.49618560 2 57 Zn
0.49652780 0.75064512 0.75064478 2 58 Zn
0.74635399 0.49618494 0.74971529 2 59 Zn
0.61093491 0.61343814 0.61343839 1 60 O
0.87159745 0.87217124 0.62197729 1 61 O
0.87159696 0.62197668 0.87217078 1 62 O
0.62309493 0.87268318 0.87268211 1 63 O
0.50000016 0.49999873 0.49999920 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 10
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2351 -60053.2212 -60053.2363 0.0118 -3.5956
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2459 -60053.2119 -60053.2270 0.0075 -3.5962
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2270 -60053.2216 -60053.2366 0.0039 -3.5957
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.2251 -60053.2218 -60053.2368 0.0023 -3.5956
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.2255 -60053.2215 -60053.2365 0.0019 -3.5955
Dipole moment in 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 -60053.2245 -60053.2225 -60053.2375 0.0008 -3.5955
Dipole moment in 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 -60053.2245 -60053.2226 -60053.2376 0.0008 -3.5955
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 8 -60053.2245 -60053.2236 -60053.2386 0.0002 -3.5957
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2236
siesta: Atomic forces (eV/Ang):
1 0.000187 0.000271 0.000394
2 -0.056368 -0.033863 0.080289
3 0.135112 -0.016123 -0.016116
4 -0.056360 0.080378 -0.033910
5 -0.034045 0.028481 0.028574
6 -0.008182 -0.000933 0.002656
7 -0.008189 0.002642 -0.000923
8 -0.057726 -0.002638 -0.002706
9 -0.000164 -0.000320 0.000040
10 0.050784 0.042231 -0.129515
11 -0.135247 -0.016157 0.016234
12 -0.056493 -0.080279 0.033834
13 -0.094407 -0.011554 0.005403
14 -0.035783 -0.053711 0.053685
15 -0.076564 -0.041023 0.040970
16 -0.094564 -0.005447 0.011551
17 -0.000062 -0.000407 -0.000407
18 0.056345 -0.033949 -0.080447
19 -0.101899 0.094153 0.094074
20 0.056324 -0.080265 -0.033939
21 0.076401 -0.041090 -0.041033
22 0.094550 -0.005515 -0.011468
23 0.094547 -0.011552 -0.005426
24 0.035749 -0.053693 -0.053723
25 0.000101 0.000223 -0.000025
26 -0.050714 0.042332 0.129602
27 0.101955 0.094227 -0.094118
28 0.056644 0.080174 0.033983
29 0.008123 0.002673 0.000937
30 0.057753 -0.002641 0.002558
31 0.034247 0.028476 -0.028251
32 0.008138 -0.000868 -0.002572
33 -0.000216 0.000102 -0.000356
34 -0.056541 0.033822 -0.080433
35 -0.135224 0.016140 -0.016177
36 0.050776 -0.129573 0.042256
37 -0.094465 0.005442 -0.011521
38 -0.076502 0.040945 -0.040962
39 -0.035750 0.053688 -0.053707
40 -0.094510 0.011504 -0.005464
41 0.000223 0.000014 -0.000031
42 0.050865 -0.042271 0.129586
43 0.134883 0.016138 0.016132
44 0.050860 0.129605 -0.042244
45 -0.057802 0.002678 0.002659
46 -0.008117 -0.002604 0.000956
47 -0.008118 0.000964 -0.002579
48 -0.034191 -0.028290 -0.028216
49 0.000024 0.000038 0.000249
50 0.056508 0.034018 0.080305
51 0.101938 -0.094131 0.094205
52 -0.050764 0.129622 0.042351
53 0.008167 0.000959 0.002696
54 0.034193 -0.028361 0.028473
55 0.057765 0.002572 -0.002648
56 0.008084 -0.002653 -0.000935
57 -0.050810 -0.042274 -0.129556
58 -0.101910 -0.094196 -0.094136
59 -0.050825 -0.129653 -0.042263
60 0.035720 0.053702 0.053707
61 0.094493 0.011451 0.005458
62 0.094540 0.005491 0.011426
63 0.076820 0.040735 0.040678
64 0.000006 0.000015 -0.000004
----------------------------------------
Tot 0.000313 -0.000129 0.000108
----------------------------------------
Max 0.135247
Res 0.056185 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.135247 constrained
Stress-tensor-Voigt (kbar): 31.61 1.76 1.76 -0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60059.3127
Target enthalpy (eV/cell) -60053.2386
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 1.861 -0.039 1.744 1.744 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
6 6.792 1.859 -0.040 1.752 1.747 1.736 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
7 6.792 1.859 -0.040 1.747 1.752 1.736 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
8 6.782 1.859 -0.039 1.753 1.753 1.717 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
13 6.784 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
14 6.766 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.785 1.861 -0.040 1.749 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
16 6.784 1.861 -0.040 1.749 1.748 1.726 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
21 6.785 1.861 -0.040 1.749 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
22 6.784 1.861 -0.040 1.749 1.748 1.726 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
23 6.784 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
24 6.766 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.792 1.859 -0.040 1.747 1.752 1.736 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
30 6.782 1.859 -0.039 1.753 1.753 1.717 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
31 6.776 1.861 -0.039 1.744 1.744 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
32 6.792 1.859 -0.040 1.752 1.747 1.736 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
37 6.784 1.861 -0.040 1.749 1.748 1.726 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
38 6.785 1.861 -0.040 1.749 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
39 6.766 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.784 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
45 6.782 1.859 -0.039 1.753 1.753 1.717 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
46 6.792 1.859 -0.040 1.747 1.752 1.736 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
47 6.792 1.859 -0.040 1.752 1.747 1.736 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
48 6.776 1.861 -0.039 1.744 1.744 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
53 6.792 1.859 -0.040 1.752 1.747 1.736 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
54 6.776 1.861 -0.039 1.744 1.744 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
55 6.782 1.859 -0.039 1.753 1.753 1.717 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
56 6.792 1.859 -0.040 1.747 1.752 1.736 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
60 6.766 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.784 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
62 6.784 1.861 -0.040 1.749 1.748 1.726 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
63 6.785 1.861 -0.040 1.749 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 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 11.245 0.466 0.170 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.227 0.227 0.237
2 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.231 0.459 0.173 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.227 0.463 0.170 1.974 1.976 1.984 1.975 1.982 0.008
0.006 0.004 0.007 0.006 0.223 0.217 0.234
10 11.211 0.435 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.231 0.459 0.173 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.225 0.455 0.175 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.005 0.007 0.005 0.223 0.223 0.230
18 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.206 0.424 0.194 1.974 1.972 1.982 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.229
20 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.215 0.433 0.184 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.224 0.233
26 11.211 0.435 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.206 0.424 0.194 1.974 1.972 1.982 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.229
28 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.227 0.463 0.170 1.975 1.976 1.983 1.974 1.982 0.007
0.006 0.005 0.008 0.005 0.217 0.223 0.234
34 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.231 0.459 0.173 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.211 0.435 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.227 0.456 0.171 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.236
42 11.211 0.435 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.231 0.459 0.173 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.211 0.435 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.216 0.433 0.184 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.225 0.233
50 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.206 0.424 0.194 1.974 1.972 1.982 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.229
52 11.211 0.435 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.211 0.435 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.206 0.424 0.194 1.974 1.972 1.982 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.229
59 11.211 0.435 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.118 0.525 0.030 0.209 0.209 0.223 0.094 0.094 0.093
0.132 0.126 0.123 0.132 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 90 MB
siesta: ==============================
Begin CG move = 10
==============================
outcoor: Atomic coordinates (fractional):
0.00000191 0.00000249 0.00000408 2 1 Zn
0.24913230 0.24985491 -0.00248481 2 2 Zn
-0.00300629 0.25041614 0.25041630 2 3 Zn
0.24913257 -0.00248377 0.24985521 2 4 Zn
0.12505094 0.12592005 0.12591946 1 5 O
0.37543810 0.37449137 0.12382376 1 6 O
0.37543802 0.12382438 0.37449184 1 7 O
0.12634142 0.37501768 0.37501794 1 8 O
-0.00000141 -0.00000328 0.50000041 2 9 Zn
0.25356858 0.25044788 0.49602158 2 10 Zn
0.00300734 0.25041611 0.74958320 2 11 Zn
0.24913213 0.00248183 0.75014488 2 12 Zn
0.12805105 0.12769439 0.62255502 1 13 O
0.38925807 0.38624363 0.61375572 1 14 O
0.37693463 0.12738021 0.87261854 1 15 O
0.12805106 0.37744484 0.87230463 1 16 O
0.49999981 -0.00000462 -0.00000422 2 17 Zn
0.75086706 0.24985504 0.00248567 2 18 Zn
0.49608184 0.24970572 0.24970592 2 19 Zn
0.75086659 0.00248193 0.24985509 2 20 Zn
0.62306483 0.12737919 0.12738001 1 21 O
0.87194934 0.37744454 0.12769499 1 22 O
0.87194925 0.12769430 0.37744385 1 23 O
0.61074232 0.38624352 0.38624361 1 24 O
0.50000069 0.00000228 0.49999939 2 25 Zn
0.74643243 0.25044833 0.50397779 2 26 Zn
0.50391851 0.24970626 0.75029371 2 27 Zn
0.75086983 -0.00247896 0.75014531 2 28 Zn
0.62456263 0.12382513 0.62550736 1 29 O
0.87365926 0.37501852 0.62498222 1 30 O
0.87495125 0.12592011 0.87408226 1 31 O
0.62456152 0.37449201 0.87617657 1 32 O
-0.00000206 0.50000128 -0.00000322 2 33 Zn
0.24913181 0.75014494 0.00248483 2 34 Zn
0.00300675 0.74958350 0.25041609 2 35 Zn
0.25356855 0.49602086 0.25044773 2 36 Zn
0.12805061 0.62255484 0.12769502 1 37 O
0.37693462 0.87261906 0.12738101 1 38 O
0.38925807 0.61375525 0.38624368 1 39 O
0.12805105 0.87230484 0.37744436 1 40 O
0.00000232 0.50000010 0.49999935 2 41 Zn
0.25356950 0.74955174 0.50397815 2 42 Zn
-0.00300416 0.74958391 0.74958404 2 43 Zn
0.25356982 0.50397837 0.74955191 2 44 Zn
0.12634234 0.62498167 0.62498191 1 45 O
0.37543870 0.87617587 0.62550750 1 46 O
0.37543841 0.62550814 0.87617649 1 47 O
0.12504990 0.87408139 0.87408209 1 48 O
0.50000006 0.50000043 0.00000276 2 49 Zn
0.75086864 0.75014514 -0.00248223 2 50 Zn
0.50391835 0.75029348 0.24970663 2 51 Zn
0.74643218 0.50397857 0.25044838 2 52 Zn
0.62456261 0.62550805 0.12382483 1 53 O
0.87495078 0.87408121 0.12591922 1 54 O
0.87365916 0.62498231 0.37501837 1 55 O
0.62456181 0.87617541 0.37449274 1 56 O
0.74643130 0.74955162 0.49602220 2 57 Zn
0.49608204 0.75029346 0.75029338 2 58 Zn
0.74643066 0.49602149 0.74955169 2 59 Zn
0.61074175 0.61375528 0.61375519 1 60 O
0.87194899 0.87230474 0.62255700 1 61 O
0.87194872 0.62255644 0.87230442 1 62 O
0.62306595 0.87261992 0.87261917 1 63 O
0.50000005 0.49999892 0.49999932 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 11
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2343 -60053.2277 -60053.2427 0.0057 -3.5939
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2368 -60053.2292 -60053.2442 0.0036 -3.5937
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2325 -60053.2299 -60053.2450 0.0019 -3.5938
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.2324 -60053.2309 -60053.2460 0.0009 -3.5938
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.2323 -60053.2310 -60053.2460 0.0009 -3.5938
Dipole moment in 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 -60053.2322 -60053.2317 -60053.2468 0.0004 -3.5938
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2317
siesta: Atomic forces (eV/Ang):
1 0.000147 0.000197 0.000284
2 -0.048519 -0.002096 -0.001856
3 0.029945 -0.000238 -0.000242
4 -0.048517 -0.001793 -0.002128
5 -0.029783 0.009060 0.009121
6 -0.006498 -0.036262 -0.002116
7 -0.006477 -0.002143 -0.036264
8 -0.007889 -0.011589 -0.011557
9 -0.000109 -0.000228 0.000029
10 0.002366 0.008112 -0.048911
11 -0.029979 -0.000262 0.000278
12 -0.048591 0.001803 0.002100
13 -0.035575 -0.006041 -0.022734
14 -0.045949 -0.000760 0.000733
15 -0.053288 -0.031951 0.031927
16 -0.035562 0.022733 0.006010
17 -0.000041 -0.000297 -0.000293
18 0.048483 -0.002154 0.001809
19 -0.011374 0.025943 0.025907
20 0.048468 0.001816 -0.002143
21 0.053147 -0.031988 -0.031950
22 0.035578 0.022748 -0.006018
23 0.035536 -0.006021 0.022731
24 0.045948 -0.000773 -0.000762
25 0.000055 0.000160 -0.000017
26 -0.002345 0.008164 0.048932
27 0.011390 0.025981 -0.025915
28 0.048742 -0.001797 0.002178
29 0.006477 -0.002128 0.036267
30 0.007937 -0.011555 0.011498
31 0.029908 0.009075 -0.008983
32 0.006465 -0.036219 0.002210
33 -0.000156 0.000073 -0.000238
34 -0.048623 0.002082 0.001799
35 -0.029973 0.000248 -0.000252
36 0.002386 -0.048917 0.008119
37 -0.035580 -0.022772 -0.006046
38 -0.053254 0.031928 -0.031937
39 -0.045965 0.000727 -0.000753
40 -0.035521 0.005984 0.022714
41 0.000152 0.000006 -0.000024
42 0.002391 -0.008110 0.048926
43 0.029869 0.000268 0.000252
44 0.002386 0.048934 -0.008092
45 -0.007910 0.011588 0.011542
46 -0.006425 0.002176 0.036218
47 -0.006427 0.036264 0.002202
48 -0.029886 -0.009052 -0.009006
49 0.000015 0.000031 0.000177
50 0.048633 0.002188 -0.001840
51 0.011388 -0.025927 0.025966
52 -0.002381 0.048913 0.008151
53 0.006505 0.036237 -0.002139
54 0.029864 -0.009062 0.009066
55 0.007944 0.011538 -0.011521
56 0.006445 0.002139 -0.036242
57 -0.002361 -0.008119 -0.048915
58 -0.011378 -0.025961 -0.025927
59 -0.002368 -0.048959 -0.008104
60 0.045948 0.000721 0.000733
61 0.035500 0.005989 -0.022704
62 0.035525 -0.022690 0.005974
63 0.053482 0.031806 0.031741
64 0.000009 0.000001 -0.000006
----------------------------------------
Tot 0.000330 -0.000229 -0.000045
----------------------------------------
Max 0.053482
Res 0.023613 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.053482 constrained
Stress-tensor-Voigt (kbar): 31.81 1.91 1.91 0.00 0.00 0.00
(Free)E + p*V (eV/cell) -60059.4086
Target enthalpy (eV/cell) -60053.2467
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 6.778 1.861 -0.040 1.745 1.745 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
6 6.793 1.859 -0.040 1.753 1.748 1.737 -0.099 -0.098 -0.098
0.005 0.005 0.008 0.005 0.008
7 6.793 1.859 -0.040 1.748 1.753 1.737 -0.098 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
8 6.783 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
13 6.783 1.861 -0.040 1.748 1.749 1.725 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
14 6.765 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.783 1.861 -0.040 1.749 1.748 1.725 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
21 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.783 1.861 -0.040 1.749 1.748 1.725 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
23 6.783 1.861 -0.040 1.748 1.749 1.725 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
24 6.765 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.793 1.859 -0.040 1.748 1.753 1.737 -0.098 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
30 6.783 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
31 6.778 1.861 -0.040 1.745 1.745 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
32 6.793 1.859 -0.040 1.753 1.748 1.737 -0.099 -0.098 -0.098
0.005 0.005 0.008 0.005 0.008
37 6.783 1.861 -0.040 1.749 1.748 1.725 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
38 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.765 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.783 1.861 -0.040 1.748 1.749 1.725 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
45 6.783 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
46 6.793 1.859 -0.040 1.748 1.753 1.737 -0.098 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
47 6.793 1.859 -0.040 1.753 1.748 1.737 -0.099 -0.098 -0.098
0.005 0.005 0.008 0.005 0.008
48 6.778 1.861 -0.040 1.745 1.745 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
53 6.793 1.859 -0.040 1.753 1.748 1.737 -0.099 -0.098 -0.098
0.005 0.005 0.008 0.005 0.008
54 6.778 1.861 -0.040 1.745 1.745 1.725 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
55 6.783 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
56 6.793 1.859 -0.040 1.748 1.753 1.737 -0.098 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
60 6.765 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.783 1.861 -0.040 1.748 1.749 1.725 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
62 6.783 1.861 -0.040 1.749 1.748 1.725 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
63 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.095
0.005 0.005 0.008 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 0.466 0.170 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.226 0.226 0.236
2 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.229 0.456 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.229 0.465 0.170 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.218 0.234
10 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.229 0.456 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.228 0.457 0.173 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.224 0.224 0.230
18 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.229
20 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.213 0.431 0.185 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.233
26 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.229
28 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.229 0.465 0.170 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.218 0.223 0.234
34 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.229 0.456 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.222 0.451 0.173 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.236
42 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.229 0.456 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.213 0.431 0.185 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.233
50 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.229
52 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.229
59 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.124 0.528 0.030 0.209 0.209 0.225 0.094 0.094 0.092
0.133 0.126 0.123 0.133 0.126
mulliken: Qtot = 567.000
cgvc: Finished line minimization 4. Mean atomic displacement = 0.0102
* Maximum dynamic memory allocated = 90 MB
siesta: ==============================
Begin CG move = 11
==============================
outcoor: Atomic coordinates (fractional):
0.00000399 0.00000539 0.00000832 2 1 Zn
0.24841572 0.24987050 -0.00288916 2 2 Zn
-0.00298972 0.25047989 0.25048000 2 3 Zn
0.24841621 -0.00288761 0.24987055 2 4 Zn
0.12462315 0.12601118 0.12601133 1 5 O
0.37536089 0.37377828 0.12364904 1 6 O
0.37536123 0.12364947 0.37377871 1 7 O
0.12640803 0.37481393 0.37481470 1 8 O
-0.00000286 -0.00000670 0.50000083 2 9 Zn
0.25363413 0.25046359 0.49551112 2 10 Zn
0.00299054 0.25047965 0.74951972 2 11 Zn
0.24841484 0.00288551 0.75012930 2 12 Zn
0.12782506 0.12768859 0.62198647 1 13 O
0.38864000 0.38639452 0.61360452 1 14 O
0.37631623 0.12696120 0.87303693 1 15 O
0.12782575 0.37801359 0.87230997 1 16 O
0.49999929 -0.00000915 -0.00000863 2 17 Zn
0.75158295 0.24986998 0.00288997 2 18 Zn
0.49617800 0.24984259 0.24984243 2 19 Zn
0.75158221 0.00288580 0.24987013 2 20 Zn
0.62368154 0.12695987 0.12696122 1 21 O
0.87217499 0.37801362 0.12768950 1 22 O
0.87217432 0.12768871 0.37801245 1 23 O
0.61136049 0.38639411 0.38639436 1 24 O
0.50000136 0.00000459 0.49999908 2 25 Zn
0.74636693 0.25046468 0.50448827 2 26 Zn
0.50382239 0.24984360 0.75015718 2 27 Zn
0.75158926 -0.00288225 0.75013063 2 28 Zn
0.62463964 0.12365062 0.62622057 1 29 O
0.87359335 0.37481528 0.62518496 1 30 O
0.87538087 0.12601152 0.87399216 1 31 O
0.62463823 0.37377946 0.87635250 1 32 O
-0.00000419 0.50000237 -0.00000671 2 33 Zn
0.24841416 0.75012913 0.00288892 2 34 Zn
0.00299002 0.74951985 0.25047980 2 35 Zn
0.25363444 0.49551043 0.25046351 2 36 Zn
0.12782463 0.62198548 0.12768919 1 37 O
0.37631648 0.87303759 0.12696224 1 38 O
0.38863977 0.61360393 0.38639451 1 39 O
0.12782621 0.87230991 0.37801282 1 40 O
0.00000447 0.50000017 0.49999895 2 41 Zn
0.25363535 0.74953610 0.50448863 2 42 Zn
-0.00298834 0.74952051 0.74952044 2 43 Zn
0.25363561 0.50448893 0.74953652 2 44 Zn
0.12640893 0.62518544 0.62518508 1 45 O
0.37536263 0.87635122 0.62621973 1 46 O
0.37536219 0.62622114 0.87635231 1 47 O
0.12462061 0.87399053 0.87399164 1 48 O
0.50000022 0.50000091 0.00000543 2 49 Zn
0.75158661 0.75013053 -0.00288662 2 50 Zn
0.50382224 0.75015676 0.24984380 2 51 Zn
0.74636637 0.50448871 0.25046449 2 52 Zn
0.62463986 0.62622082 0.12365013 1 53 O
0.87537979 0.87399015 0.12601047 1 54 O
0.87359333 0.62518560 0.37481559 1 55 O
0.62463832 0.87635027 0.37378001 1 56 O
0.74636584 0.74953580 0.49551179 2 57 Zn
0.49617830 0.75015639 0.75015660 2 58 Zn
0.74636511 0.49551057 0.74953608 2 59 Zn
0.61135986 0.61360383 0.61360406 1 60 O
0.87217360 0.87230991 0.62198896 1 61 O
0.87217350 0.62198855 0.87230934 1 62 O
0.62368648 0.87303742 0.87303572 1 63 O
0.50000021 0.49999883 0.49999918 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 12
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2426 -60053.2339 -60053.2490 0.0063 -3.5926
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2511 -60053.2335 -60053.2489 0.0081 -3.5958
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2398 -60053.2360 -60053.2510 0.0023 -3.5935
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.2396 -60053.2369 -60053.2521 0.0018 -3.5932
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.2396 -60053.2378 -60053.2531 0.0010 -3.5930
Dipole moment in 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 -60053.2397 -60053.2392 -60053.2544 0.0003 -3.5931
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2392
siesta: Atomic forces (eV/Ang):
1 0.000355 0.000429 0.000681
2 -0.076065 -0.017497 0.012287
3 0.003551 -0.000699 -0.000690
4 -0.076025 0.012298 -0.017480
5 -0.024588 0.003644 0.003624
6 0.002648 0.023196 -0.019578
7 0.002630 -0.019577 0.023212
8 -0.036715 0.018064 0.018009
9 -0.000228 -0.000469 0.000029
10 -0.006295 -0.014640 -0.002844
11 -0.003577 -0.000746 0.000715
12 -0.076255 -0.012319 0.017464
13 -0.015414 0.028844 -0.002325
14 0.019623 -0.003576 0.003551
15 -0.016516 0.026534 -0.026530
16 -0.015351 0.002289 -0.028907
17 -0.000046 -0.000804 -0.000790
18 0.076028 -0.017529 -0.012289
19 0.033483 -0.025785 -0.025770
20 0.076027 -0.012231 -0.017515
21 0.016438 0.026380 0.026393
22 0.015375 0.002234 0.028859
23 0.015394 0.028830 0.002234
24 -0.019653 -0.003558 -0.003572
25 0.000141 0.000342 -0.000026
26 0.006349 -0.014613 0.002881
27 -0.033429 -0.025689 0.025737
28 0.075931 0.011777 0.017197
29 -0.002586 -0.019586 -0.023104
30 0.036786 0.018156 -0.018033
31 0.024800 0.003514 -0.003389
32 -0.002701 0.023235 0.019623
33 -0.000344 0.000154 -0.000516
34 -0.076223 0.017552 -0.012319
35 -0.003567 0.000678 -0.000775
36 -0.006342 -0.002868 -0.014612
37 -0.015403 -0.002332 0.028889
38 -0.016520 -0.026598 0.026526
39 0.019660 0.003537 -0.003582
40 -0.015387 -0.028896 0.002231
41 0.000343 0.000005 -0.000059
42 -0.006205 0.014606 0.002912
43 0.003674 0.000773 0.000766
44 -0.006227 0.002937 0.014594
45 -0.036724 -0.018035 -0.017988
46 0.002727 0.019643 -0.023142
47 0.002701 -0.023185 0.019639
48 -0.024798 -0.003460 -0.003477
49 0.000025 0.000070 0.000399
50 0.076207 0.017533 0.012364
51 -0.033422 0.025674 -0.025672
52 0.006354 0.002923 -0.014549
53 -0.002627 -0.023051 -0.019567
54 0.024747 -0.003431 0.003556
55 0.036775 -0.018087 0.018111
56 -0.002679 0.019612 0.023225
57 0.006223 0.014541 -0.002931
58 0.033454 0.025705 0.025654
59 0.006248 -0.002951 0.014528
60 -0.019652 0.003535 0.003546
61 0.015362 -0.029009 -0.002227
62 0.015326 -0.002192 -0.029040
63 0.016660 -0.026647 -0.026708
64 -0.000004 -0.000019 -0.000026
----------------------------------------
Tot 0.000478 -0.000837 -0.000599
----------------------------------------
Max 0.076255
Res 0.022459 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.076255 constrained
Stress-tensor-Voigt (kbar): 31.59 1.76 1.76 -0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60059.3250
Target enthalpy (eV/cell) -60053.2545
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 6.779 1.861 -0.040 1.745 1.745 1.726 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
6 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.098
0.005 0.005 0.008 0.005 0.008
7 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
8 6.784 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
13 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
14 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.783 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
21 6.783 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
23 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
24 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
30 6.784 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
31 6.779 1.861 -0.040 1.745 1.745 1.726 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
32 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.098
0.005 0.005 0.008 0.005 0.008
37 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
38 6.783 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
45 6.784 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
46 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
47 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.098
0.005 0.005 0.008 0.005 0.008
48 6.779 1.861 -0.040 1.745 1.745 1.726 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
53 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.098
0.005 0.005 0.008 0.005 0.008
54 6.779 1.861 -0.040 1.745 1.745 1.726 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
55 6.784 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
56 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.098
0.005 0.005 0.008 0.005 0.008
60 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
62 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
63 6.783 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095
0.005 0.005 0.008 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 11.242 0.464 0.171 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.227 0.227 0.236
2 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.229 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.226 0.459 0.172 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.218 0.234
10 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.229 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.225 0.455 0.174 1.974 1.975 1.983 1.974 1.983 0.007
0.006 0.005 0.007 0.005 0.223 0.223 0.230
18 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.207 0.426 0.194 1.974 1.972 1.982 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.230
20 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.216 0.435 0.183 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.223 0.233
26 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.207 0.426 0.194 1.974 1.972 1.982 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.230
28 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.226 0.459 0.172 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.218 0.223 0.234
34 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.229 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.224 0.454 0.172 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
42 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.229 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.216 0.435 0.183 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.224 0.233
50 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.207 0.426 0.194 1.974 1.972 1.982 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.230
52 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.207 0.426 0.194 1.974 1.972 1.982 1.974 1.980 0.007
0.007 0.005 0.007 0.006 0.222 0.222 0.230
59 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.130 0.532 0.030 0.210 0.210 0.224 0.094 0.094 0.093
0.133 0.126 0.123 0.133 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 90 MB
siesta: ==============================
Begin CG move = 12
==============================
outcoor: Atomic coordinates (fractional):
0.00000733 0.00001004 0.00001510 2 1 Zn
0.24726919 0.24989544 -0.00353610 2 2 Zn
-0.00296322 0.25058189 0.25058191 2 3 Zn
0.24727003 -0.00353374 0.24989510 2 4 Zn
0.12393868 0.12615699 0.12615832 1 5 O
0.37523735 0.37263733 0.12336950 1 6 O
0.37523836 0.12336961 0.37263771 1 7 O
0.12651461 0.37448792 0.37448951 1 8 O
-0.00000519 -0.00001217 0.50000150 2 9 Zn
0.25373900 0.25048872 0.49469440 2 10 Zn
0.00296365 0.25058132 0.74941814 2 11 Zn
0.24726718 0.00353141 0.75010437 2 12 Zn
0.12746346 0.12767931 0.62107679 1 13 O
0.38765109 0.38663596 0.61336261 1 14 O
0.37532677 0.12629079 0.87370636 1 15 O
0.12746525 0.37892360 0.87231851 1 16 O
0.49999846 -0.00001640 -0.00001568 2 17 Zn
0.75272839 0.24989388 0.00353684 2 18 Zn
0.49633186 0.25006158 0.25006085 2 19 Zn
0.75272720 0.00353199 0.24989420 2 20 Zn
0.62466827 0.12628897 0.12629115 1 21 O
0.87253603 0.37892415 0.12768071 1 22 O
0.87253443 0.12767977 0.37892221 1 23 O
0.61234955 0.38663505 0.38663555 1 24 O
0.50000243 0.00000829 0.49999859 2 25 Zn
0.74626214 0.25049083 0.50530504 2 26 Zn
0.50366861 0.25006335 0.74993872 2 27 Zn
0.75274034 -0.00352752 0.75010713 2 28 Zn
0.62476287 0.12337139 0.62736171 1 29 O
0.87348790 0.37449010 0.62550933 1 30 O
0.87606825 0.12615779 0.87384799 1 31 O
0.62476097 0.37263939 0.87663399 1 32 O
-0.00000760 0.50000412 -0.00001228 2 33 Zn
0.24726592 0.75010383 0.00353546 2 34 Zn
0.00296325 0.74941800 0.25058174 2 35 Zn
0.25373987 0.49469375 0.25048876 2 36 Zn
0.12746305 0.62107449 0.12767986 1 37 O
0.37532746 0.87370725 0.12629221 1 38 O
0.38765048 0.61336183 0.38663584 1 39 O
0.12746646 0.87231801 0.37892237 1 40 O
0.00000790 0.50000029 0.49999832 2 41 Zn
0.25374073 0.74951107 0.50530540 2 42 Zn
-0.00296302 0.74941909 0.74941869 2 43 Zn
0.25374087 0.50530583 0.74951188 2 44 Zn
0.12651547 0.62551146 0.62551015 1 45 O
0.37524091 0.87663178 0.62735930 1 46 O
0.37524023 0.62736194 0.87663364 1 47 O
0.12393374 0.87384516 0.87384693 1 48 O
0.50000049 0.50000168 0.00000969 2 49 Zn
0.75273537 0.75010715 -0.00353363 2 50 Zn
0.50366845 0.74993801 0.25006327 2 51 Zn
0.74626106 0.50530495 0.25049026 2 52 Zn
0.62476345 0.62736125 0.12337061 1 53 O
0.87606620 0.87384445 0.12615646 1 54 O
0.87348801 0.62551085 0.37449114 1 55 O
0.62476076 0.87663004 0.37263964 1 56 O
0.74626109 0.74951049 0.49469512 2 57 Zn
0.49633231 0.74993707 0.74993774 2 58 Zn
0.74626022 0.49469309 0.74951112 2 59 Zn
0.61234884 0.61336150 0.61336225 1 60 O
0.87253297 0.87231817 0.62108010 1 61 O
0.87253316 0.62107992 0.87231720 1 62 O
0.62467933 0.87370543 0.87370221 1 63 O
0.50000047 0.49999869 0.49999896 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 13
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2352 -60053.2236 -60053.2389 0.0162 -3.5928
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2564 -60053.2121 -60053.2277 0.0135 -3.5969
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2283 -60053.2238 -60053.2389 0.0084 -3.5937
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.2269 -60053.2241 -60053.2395 0.0069 -3.5933
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.2273 -60053.2235 -60053.2389 0.0016 -3.5926
Dipole moment in 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 -60053.2265 -60053.2247 -60053.2402 0.0005 -3.5930
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2247
siesta: Atomic forces (eV/Ang):
1 0.000962 0.001124 0.001791
2 -0.064013 -0.028764 0.046161
3 -0.038289 -0.000695 -0.000665
4 -0.063954 0.046077 -0.028652
5 -0.012838 -0.005191 -0.005357
6 0.016574 0.129443 -0.040030
7 0.016536 -0.039962 0.129475
8 -0.084131 0.064001 0.063843
9 -0.000472 -0.000996 0.000046
10 -0.014807 -0.057984 0.082832
11 0.038211 -0.000771 0.000634
12 -0.064198 -0.046119 0.028674
13 0.015098 0.083996 0.032563
14 0.125830 -0.012630 0.012652
15 0.033974 0.115374 -0.115403
16 0.015163 -0.032798 -0.084216
17 -0.000145 -0.002455 -0.002398
18 0.064091 -0.028714 -0.046088
19 0.085535 -0.111987 -0.111904
20 0.064278 -0.045830 -0.028373
21 -0.034137 0.115053 0.114956
22 -0.015209 -0.032834 0.084055
23 -0.015122 0.083992 -0.032802
24 -0.125899 -0.012575 -0.012622
25 0.000284 0.000696 -0.000051
26 0.014818 -0.057960 -0.082715
27 -0.085514 -0.111858 0.111841
28 0.063407 0.045886 0.028037
29 -0.016354 -0.040083 -0.129251
30 0.084476 0.064152 -0.063891
31 0.013147 -0.005605 0.005804
32 -0.016642 0.129368 0.040089
33 -0.000792 0.000356 -0.001153
34 -0.064201 0.028778 -0.046191
35 0.038224 0.000611 -0.000844
36 -0.014969 0.082815 -0.057862
37 0.014983 0.032633 0.084140
38 0.033935 -0.115501 0.115306
39 0.125941 0.012662 -0.012613
40 0.015151 -0.084138 -0.032862
41 0.000683 -0.000001 -0.000122
42 -0.014618 0.057865 -0.082699
43 -0.037901 0.000840 0.000839
44 -0.014676 -0.082668 0.057780
45 -0.084239 -0.063937 -0.063777
46 0.016596 0.040025 -0.129240
47 0.016618 -0.129346 0.040131
48 -0.013205 0.005697 0.005669
49 0.000047 0.000133 0.000825
50 0.064066 0.028605 0.046342
51 -0.085563 0.111797 -0.111868
52 0.014972 -0.082646 -0.057804
53 -0.016432 -0.129096 -0.040043
54 0.013093 0.005753 -0.005556
55 0.084378 -0.064072 0.064007
56 -0.016561 0.040089 0.129507
57 0.014602 0.057723 0.082615
58 0.085484 0.111765 0.111592
59 0.014678 0.082681 0.057671
60 -0.125842 0.012631 0.012626
61 -0.015196 -0.084372 0.032759
62 -0.015343 0.032817 -0.084430
63 -0.033876 -0.115451 -0.115428
64 -0.000028 -0.000059 -0.000054
----------------------------------------
Tot 0.000670 -0.001658 -0.001700
----------------------------------------
Max 0.129507
Res 0.061593 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.129507 constrained
Stress-tensor-Voigt (kbar): 31.65 1.72 1.72 -0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60059.3084
Target enthalpy (eV/cell) -60053.2402
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 6.780 1.861 -0.040 1.744 1.744 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
6 6.791 1.859 -0.040 1.754 1.746 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
7 6.791 1.859 -0.040 1.746 1.754 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
8 6.786 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
13 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
14 6.762 1.822 -0.024 1.737 1.737 1.727 -0.088 -0.088 -0.088
0.005 0.005 0.005 0.005 0.006
15 6.782 1.861 -0.040 1.749 1.749 1.724 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
21 6.782 1.861 -0.040 1.749 1.749 1.724 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
23 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
24 6.762 1.822 -0.024 1.737 1.737 1.727 -0.088 -0.088 -0.088
0.005 0.005 0.005 0.005 0.006
29 6.791 1.859 -0.040 1.746 1.754 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
30 6.786 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
31 6.780 1.861 -0.040 1.744 1.744 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
32 6.791 1.859 -0.040 1.754 1.746 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
37 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
38 6.782 1.861 -0.040 1.749 1.749 1.724 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.762 1.822 -0.024 1.737 1.737 1.727 -0.088 -0.088 -0.088
0.005 0.005 0.005 0.005 0.006
40 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
45 6.786 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
46 6.791 1.859 -0.040 1.746 1.754 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
47 6.791 1.859 -0.040 1.754 1.746 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
48 6.780 1.861 -0.040 1.744 1.744 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
53 6.791 1.859 -0.040 1.754 1.746 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
54 6.780 1.861 -0.040 1.744 1.744 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
55 6.786 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
56 6.791 1.859 -0.040 1.746 1.754 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
60 6.762 1.822 -0.024 1.737 1.737 1.727 -0.088 -0.088 -0.088
0.005 0.005 0.005 0.005 0.006
61 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
62 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
63 6.782 1.861 -0.040 1.749 1.749 1.724 -0.098 -0.098 -0.095
0.005 0.005 0.008 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 11.242 0.460 0.172 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.228 0.228 0.236
2 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.229 0.454 0.175 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.221 0.450 0.177 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.218 0.234
10 11.212 0.435 0.189 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.229 0.454 0.175 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.221 0.452 0.175 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.222 0.222 0.230
18 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.210 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
20 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.220 0.443 0.179 1.975 1.975 1.983 1.974 1.983 0.007
0.006 0.005 0.007 0.005 0.224 0.223 0.233
26 11.212 0.435 0.189 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.210 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
28 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.221 0.450 0.177 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.218 0.224 0.234
34 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.229 0.454 0.175 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.212 0.435 0.189 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.225 0.458 0.171 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.235
42 11.212 0.435 0.189 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.229 0.454 0.175 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.212 0.435 0.189 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.220 0.443 0.179 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.224 0.233
50 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.210 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
52 11.212 0.435 0.189 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.212 0.435 0.189 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.210 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
59 11.212 0.435 0.189 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.139 0.537 0.030 0.212 0.212 0.224 0.093 0.093 0.095
0.134 0.126 0.123 0.134 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 91 MB
siesta: ==============================
Begin CG move = 13
==============================
outcoor: Atomic coordinates (fractional):
0.00000437 0.00000592 0.00000909 2 1 Zn
0.24828591 0.24987332 -0.00296240 2 2 Zn
-0.00298672 0.25049144 0.25049154 2 3 Zn
0.24828644 -0.00296076 0.24987333 2 4 Zn
0.12454565 0.12602769 0.12602797 1 5 O
0.37534690 0.37364910 0.12361739 1 6 O
0.37534732 0.12361778 0.37364953 1 7 O
0.12642010 0.37477702 0.37477788 1 8 O
-0.00000313 -0.00000732 0.50000091 2 9 Zn
0.25364600 0.25046644 0.49541866 2 10 Zn
0.00298749 0.25049116 0.74950822 2 11 Zn
0.24828491 0.00295864 0.75012647 2 12 Zn
0.12778412 0.12768754 0.62188348 1 13 O
0.38852804 0.38642186 0.61357713 1 14 O
0.37620420 0.12688530 0.87311272 1 15 O
0.12778494 0.37811662 0.87231093 1 16 O
0.49999920 -0.00000997 -0.00000943 2 17 Zn
0.75171263 0.24987269 0.00296321 2 18 Zn
0.49619542 0.24986738 0.24986716 2 19 Zn
0.75171184 0.00295896 0.24987286 2 20 Zn
0.62379325 0.12688391 0.12688536 1 21 O
0.87221587 0.37811671 0.12768850 1 22 O
0.87221509 0.12768770 0.37811545 1 23 O
0.61147247 0.38642139 0.38642166 1 24 O
0.50000148 0.00000501 0.49999902 2 25 Zn
0.74635507 0.25046764 0.50458074 2 26 Zn
0.50380498 0.24986848 0.75013245 2 27 Zn
0.75171958 -0.00295531 0.75012797 2 28 Zn
0.62465359 0.12361900 0.62634977 1 29 O
0.87358141 0.37477846 0.62522168 1 30 O
0.87545869 0.12602808 0.87397584 1 31 O
0.62465213 0.37365039 0.87638437 1 32 O
-0.00000458 0.50000257 -0.00000734 2 33 Zn
0.24828416 0.75012626 0.00296212 2 34 Zn
0.00298699 0.74950832 0.25049134 2 35 Zn
0.25364638 0.49541797 0.25046637 2 36 Zn
0.12778369 0.62188234 0.12768813 1 37 O
0.37620451 0.87311341 0.12688638 1 38 O
0.38852776 0.61357652 0.38642184 1 39 O
0.12778548 0.87231082 0.37811580 1 40 O
0.00000486 0.50000019 0.49999888 2 41 Zn
0.25364728 0.74953326 0.50458110 2 42 Zn
-0.00298547 0.74950903 0.74950892 2 43 Zn
0.25364753 0.50458142 0.74953373 2 44 Zn
0.12642099 0.62522235 0.62522188 1 45 O
0.37534885 0.87638298 0.62634875 1 46 O
0.37534838 0.62635030 0.87638416 1 47 O
0.12454284 0.87397407 0.87397526 1 48 O
0.50000025 0.50000100 0.00000591 2 49 Zn
0.75171667 0.75012788 -0.00295987 2 50 Zn
0.50380482 0.75013200 0.24986865 2 51 Zn
0.74635444 0.50458113 0.25046740 2 52 Zn
0.62465385 0.62634994 0.12361849 1 53 O
0.87545750 0.87397365 0.12602700 1 54 O
0.87358141 0.62522242 0.37477885 1 55 O
0.62465219 0.87638194 0.37365090 1 56 O
0.74635398 0.74953293 0.49541933 2 57 Zn
0.49619573 0.75013156 0.75013182 2 58 Zn
0.74635323 0.49541802 0.74953326 2 59 Zn
0.61147183 0.61357639 0.61357668 1 60 O
0.87221429 0.87231084 0.62188606 1 61 O
0.87221422 0.62188568 0.87231023 1 62 O
0.62379889 0.87311305 0.87311118 1 63 O
0.50000024 0.49999881 0.49999916 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 14
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2472 -60053.2331 -60053.2486 0.0183 -3.5943
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2633 -60053.2281 -60053.2432 0.0113 -3.5918
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2440 -60053.2344 -60053.2500 0.0070 -3.5921
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.2411 -60053.2355 -60053.2509 0.0026 -3.5929
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.2409 -60053.2357 -60053.2510 0.0019 -3.5934
Dipole moment in 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 -60053.2397 -60053.2370 -60053.2523 0.0004 -3.5931
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2371
siesta: Atomic forces (eV/Ang):
1 0.000401 0.000472 0.000750
2 -0.072141 -0.021045 0.020144
3 -0.001784 0.001098 0.001107
4 -0.072099 0.020166 -0.021014
5 -0.025632 0.001133 0.001096
6 0.000583 0.037209 -0.023169
7 0.000586 -0.023191 0.037218
8 -0.046442 0.022128 0.022048
9 -0.000241 -0.000494 0.000027
10 -0.009697 -0.019940 0.008258
11 0.001741 0.001050 -0.001099
12 -0.072169 -0.020016 0.020968
13 -0.014403 0.035306 0.005745
14 0.036609 -0.006661 0.006650
15 -0.009654 0.039041 -0.039054
16 -0.014350 -0.005857 -0.035405
17 -0.000045 -0.000904 -0.000891
18 0.072107 -0.021060 -0.020136
19 0.042311 -0.037069 -0.037045
20 0.072083 -0.020154 -0.021113
21 0.009551 0.038866 0.038845
22 0.014319 -0.005876 0.035345
23 0.014349 0.035322 -0.005860
24 -0.036625 -0.006626 -0.006660
25 0.000149 0.000365 -0.000032
26 0.009718 -0.019898 -0.008190
27 -0.042312 -0.037031 0.037065
28 0.072198 0.019990 0.020948
29 -0.000499 -0.023205 -0.037090
30 0.046523 0.022186 -0.022067
31 0.025864 0.000931 -0.000817
32 -0.000632 0.037253 0.023217
33 -0.000373 0.000166 -0.000547
34 -0.072224 0.021338 -0.020300
35 0.001744 -0.001127 0.001016
36 -0.009751 0.008239 -0.019896
37 -0.014400 0.005773 0.035367
38 -0.009656 -0.039124 0.039006
39 0.036668 0.006642 -0.006667
40 -0.014351 -0.035400 -0.005898
41 0.000372 -0.000000 -0.000067
42 -0.009569 0.019897 -0.008204
43 -0.001631 -0.001017 -0.001021
44 -0.009599 -0.008175 0.019877
45 -0.046490 -0.022074 -0.022012
46 0.000665 0.023268 -0.037151
47 0.000644 -0.037226 0.023216
48 -0.025855 -0.000903 -0.000907
49 0.000028 0.000072 0.000427
50 0.072177 0.020951 0.020040
51 -0.042334 0.037033 -0.037043
52 0.009771 -0.008171 -0.019834
53 -0.000532 -0.037038 -0.023170
54 0.025808 -0.000873 0.000962
55 0.046483 -0.022147 0.022126
56 -0.000625 0.023245 0.037239
57 0.009603 0.019813 0.008162
58 0.042313 0.036995 0.036933
59 0.009634 0.008155 0.019806
60 -0.036634 0.006654 0.006642
61 0.014330 -0.035510 0.005861
62 0.014276 0.005894 -0.035555
63 0.009778 -0.039137 -0.039159
64 -0.000008 -0.000028 -0.000030
----------------------------------------
Tot 0.000631 -0.000326 -0.000993
----------------------------------------
Max 0.072224
Res 0.026205 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.072224 constrained
Stress-tensor-Voigt (kbar): 31.78 1.88 1.88 0.00 -0.00 -0.00
(Free)E + p*V (eV/cell) -60059.3978
Target enthalpy (eV/cell) -60053.2523
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 6.779 1.861 -0.040 1.745 1.745 1.727 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
6 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
7 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
8 6.784 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
13 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
14 6.764 1.822 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.783 1.861 -0.040 1.748 1.748 1.726 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
21 6.783 1.861 -0.040 1.748 1.748 1.726 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
23 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
24 6.764 1.822 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
30 6.784 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
31 6.779 1.861 -0.040 1.745 1.745 1.727 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
32 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
37 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
38 6.783 1.861 -0.040 1.748 1.748 1.726 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.764 1.822 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
45 6.784 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
46 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
47 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
48 6.779 1.861 -0.040 1.745 1.745 1.727 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
53 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
54 6.779 1.861 -0.040 1.745 1.745 1.727 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
55 6.784 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
56 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
60 6.764 1.822 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
62 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
63 6.783 1.861 -0.040 1.748 1.748 1.726 -0.098 -0.098 -0.095
0.005 0.005 0.008 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 11.242 0.463 0.171 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.227 0.227 0.236
2 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.228 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.225 0.458 0.173 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.218 0.234
10 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.228 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.224 0.455 0.174 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.230
18 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
20 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.216 0.437 0.182 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.224 0.223 0.233
26 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
28 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.225 0.458 0.173 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.218 0.224 0.234
34 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.228 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.223 0.454 0.172 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.236
42 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.228 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.216 0.437 0.182 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.224 0.233
50 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
52 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
59 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.131 0.532 0.030 0.211 0.211 0.224 0.094 0.094 0.093
0.133 0.126 0.123 0.133 0.126
mulliken: Qtot = 567.000
cgvc: Finished line minimization 5. Mean atomic displacement = 0.0121
* Maximum dynamic memory allocated = 92 MB
siesta: ==============================
Begin CG move = 14
==============================
outcoor: Atomic coordinates (fractional):
0.00000984 0.00001308 0.00002010 2 1 Zn
0.24696679 0.24969632 -0.00317507 2 2 Zn
-0.00298571 0.25056402 0.25056414 2 3 Zn
0.24696789 -0.00317273 0.24969638 2 4 Zn
0.12390704 0.12612746 0.12612812 1 5 O
0.37527612 0.37328942 0.12323426 1 6 O
0.37527697 0.12323427 0.37328989 1 7 O
0.12608887 0.37477928 0.37477991 1 8 O
-0.00000661 -0.00001519 0.50000157 2 9 Zn
0.25362751 0.25029966 0.49499327 2 10 Zn
0.00298587 0.25056310 0.74943588 2 11 Zn
0.24696485 0.00317183 0.75030278 2 12 Zn
0.12743938 0.12800444 0.62137813 1 13 O
0.38823423 0.38650905 0.61348954 1 14 O
0.37551500 0.12683091 0.87316640 1 15 O
0.12744133 0.37862115 0.87199268 1 16 O
0.49999830 -0.00002267 -0.00002189 2 17 Zn
0.75303080 0.24969492 0.00317591 2 18 Zn
0.49665108 0.24966297 0.24966262 2 19 Zn
0.75302953 0.00317107 0.24969470 2 20 Zn
0.62447991 0.12682761 0.12682938 1 21 O
0.87255954 0.37862139 0.12800606 1 22 O
0.87255845 0.12800496 0.37861980 1 23 O
0.61176624 0.38650860 0.38650872 1 24 O
0.50000342 0.00001062 0.49999842 2 25 Zn
0.74637379 0.25030186 0.50500678 2 26 Zn
0.50334936 0.24966489 0.75033715 2 27 Zn
0.75304198 -0.00316835 0.75030496 2 28 Zn
0.62472490 0.12323575 0.62671065 1 29 O
0.87391403 0.37478177 0.62521897 1 30 O
0.87610107 0.12612629 0.87387996 1 31 O
0.62472200 0.37329164 0.87676913 1 32 O
-0.00000986 0.50000516 -0.00001575 2 33 Zn
0.24696328 0.75030572 0.00317312 2 34 Zn
0.00298547 0.74943556 0.25056313 2 35 Zn
0.25362777 0.49499244 0.25030007 2 36 Zn
0.12743899 0.62137644 0.12800557 1 37 O
0.37551556 0.87316658 0.12683190 1 38 O
0.38823422 0.61348874 0.38650891 1 39 O
0.12744232 0.87199234 0.37861967 1 40 O
0.00001013 0.50000026 0.49999788 2 41 Zn
0.25363019 0.74969971 0.50500700 2 42 Zn
-0.00298388 0.74943754 0.74943719 2 43 Zn
0.25363011 0.50500767 0.74970024 2 44 Zn
0.12608933 0.62522058 0.62522010 1 45 O
0.37527989 0.87676763 0.62670812 1 46 O
0.37527909 0.62670973 0.87676880 1 47 O
0.12390086 0.87387668 0.87387824 1 48 O
0.50000066 0.50000212 0.00001243 2 49 Zn
0.75303746 0.75030498 -0.00317353 2 50 Zn
0.50334901 0.75033623 0.24966477 2 51 Zn
0.74637331 0.50500700 0.25030199 2 52 Zn
0.62472510 0.62671087 0.12323536 1 53 O
0.87609882 0.87387633 0.12612531 1 54 O
0.87391376 0.62521952 0.37478206 1 55 O
0.62472192 0.87676590 0.37329185 1 56 O
0.74637175 0.74969845 0.49499310 2 57 Zn
0.49665151 0.75033509 0.75033507 2 58 Zn
0.74637118 0.49499122 0.74969891 2 59 Zn
0.61176547 0.61348859 0.61348909 1 60 O
0.87255703 0.87199146 0.62138228 1 61 O
0.87255668 0.62138233 0.87199018 1 62 O
0.62449123 0.87316509 0.87316209 1 63 O
0.50000033 0.49999847 0.49999875 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 15
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2475 -60053.2335 -60053.2487 0.0044 -3.5942
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2517 -60053.2418 -60053.2567 0.0062 -3.5942
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2457 -60053.2388 -60053.2543 0.0023 -3.5940
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.2452 -60053.2419 -60053.2571 0.0011 -3.5939
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.2452 -60053.2430 -60053.2582 0.0011 -3.5938
Dipole moment in 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 -60053.2451 -60053.2446 -60053.2597 0.0003 -3.5939
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2445
siesta: Atomic forces (eV/Ang):
1 0.001555 0.001972 0.002920
2 -0.010924 0.031204 0.015205
3 -0.018514 0.022494 0.022484
4 -0.010906 0.015144 0.031224
5 -0.027506 -0.009857 -0.009897
6 -0.012203 0.027175 -0.015301
7 -0.012233 -0.015238 0.027187
8 -0.012881 0.016578 0.016598
9 -0.000733 -0.001521 0.000070
10 0.012764 0.001649 0.032705
11 0.018346 0.022312 -0.022458
12 -0.011207 -0.015324 -0.031127
13 0.001383 0.018963 0.022696
14 0.053637 -0.013768 0.013747
15 -0.019935 0.025496 -0.025583
16 0.001546 -0.022861 -0.019211
17 -0.000471 -0.004651 -0.004761
18 0.011025 0.031036 -0.015181
19 -0.028828 -0.020150 -0.020138
20 0.011109 -0.015076 0.031108
21 0.019534 0.025238 0.025201
22 -0.001508 -0.022897 0.019005
23 -0.001473 0.018957 -0.022913
24 -0.053659 -0.013743 -0.013748
25 0.000382 0.000901 -0.000060
26 -0.012715 0.001912 -0.032850
27 0.028966 -0.019914 0.020038
28 0.010886 0.015303 -0.031420
29 0.012403 -0.015259 -0.026968
30 0.013120 0.016750 -0.016690
31 0.028008 -0.010274 0.010442
32 0.012057 0.027249 0.015392
33 -0.001264 0.000580 -0.001854
34 -0.011168 -0.031521 -0.015231
35 0.018370 -0.022519 0.022294
36 0.012679 0.032712 0.001627
37 0.001413 0.022763 0.018926
38 -0.019938 -0.025579 0.025496
39 0.053668 0.013758 -0.013732
40 0.001559 -0.019205 -0.022938
41 0.000892 0.000010 -0.000145
42 0.012915 -0.001675 -0.032627
43 -0.018141 -0.022310 -0.022336
44 0.012888 -0.032647 -0.001683
45 -0.012930 -0.016572 -0.016551
46 -0.012085 0.015429 -0.027127
47 -0.012116 -0.027124 0.015425
48 -0.028125 0.010565 0.010334
49 0.000071 0.000190 0.001101
50 0.011115 -0.031069 0.015547
51 0.028915 0.020012 -0.019904
52 -0.012659 -0.032844 0.001918
53 0.012390 -0.026933 -0.015245
54 0.027908 0.010351 -0.010181
55 0.013059 -0.016677 0.016718
56 0.012139 0.015346 0.027207
57 -0.012954 -0.001774 0.032561
58 -0.028995 0.019814 0.019796
59 -0.012940 0.032605 -0.001819
60 -0.053645 0.013733 0.013747
61 -0.001645 -0.019352 0.022997
62 -0.001731 0.023079 -0.019486
63 0.020002 -0.025696 -0.025685
64 -0.000015 -0.000051 -0.000019
----------------------------------------
Tot 0.000653 -0.002798 -0.003153
----------------------------------------
Max 0.053668
Res 0.019795 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.053668 constrained
Stress-tensor-Voigt (kbar): 31.73 1.96 1.96 -0.00 0.00 -0.00
(Free)E + p*V (eV/cell) -60059.4243
Target enthalpy (eV/cell) -60053.2596
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 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
6 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
7 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
8 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
13 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
14 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
21 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
23 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
24 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
30 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
31 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
32 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
37 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
38 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
45 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
46 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
47 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
48 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
53 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
54 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
55 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
56 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
60 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
62 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
63 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095
0.005 0.005 0.008 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 11.241 0.459 0.173 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.227 0.227 0.236
2 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.223 0.454 0.175 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.218 0.234
10 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.226 0.459 0.172 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.005 0.007 0.005 0.222 0.222 0.230
18 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
20 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.216 0.437 0.182 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.224 0.223 0.233
26 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
28 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.223 0.454 0.175 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.218 0.224 0.234
34 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.221 0.451 0.174 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.235
42 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.216 0.437 0.182 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.224 0.233
50 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
52 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
59 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.132 0.533 0.030 0.211 0.211 0.224 0.094 0.094 0.094
0.133 0.126 0.123 0.133 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 92 MB
siesta: ==============================
Begin CG move = 15
==============================
outcoor: Atomic coordinates (fractional):
0.00000945 0.00001257 0.00001932 2 1 Zn
0.24706041 0.24970888 -0.00315998 2 2 Zn
-0.00298578 0.25055887 0.25055899 2 3 Zn
0.24706147 -0.00315769 0.24970894 2 4 Zn
0.12395236 0.12612037 0.12612102 1 5 O
0.37528115 0.37331494 0.12326146 1 6 O
0.37528197 0.12326149 0.37331542 1 7 O
0.12611238 0.37477912 0.37477977 1 8 O
-0.00000636 -0.00001463 0.50000152 2 9 Zn
0.25362882 0.25031150 0.49502346 2 10 Zn
0.00298599 0.25055800 0.74944101 2 11 Zn
0.24705854 0.00315670 0.75029026 2 12 Zn
0.12746385 0.12798195 0.62141399 1 13 O
0.38825508 0.38650286 0.61349576 1 14 O
0.37556392 0.12683477 0.87316259 1 15 O
0.12746572 0.37858534 0.87201526 1 16 O
0.49999837 -0.00002177 -0.00002101 2 17 Zn
0.75293725 0.24970753 0.00316081 2 18 Zn
0.49661874 0.24967748 0.24967714 2 19 Zn
0.75293601 0.00315602 0.24970735 2 20 Zn
0.62443118 0.12683161 0.12683336 1 21 O
0.87253515 0.37858557 0.12798353 1 22 O
0.87253408 0.12798244 0.37858400 1 23 O
0.61174539 0.38650241 0.38650254 1 24 O
0.50000328 0.00001022 0.49999847 2 25 Zn
0.74637246 0.25031363 0.50497654 2 26 Zn
0.50338170 0.24967934 0.75032262 2 27 Zn
0.75294813 -0.00315323 0.75029240 2 28 Zn
0.62471984 0.12326295 0.62668504 1 29 O
0.87389042 0.37478154 0.62521916 1 30 O
0.87605548 0.12611932 0.87388677 1 31 O
0.62471704 0.37331710 0.87674182 1 32 O
-0.00000948 0.50000498 -0.00001515 2 33 Zn
0.24705702 0.75029298 0.00315814 2 34 Zn
0.00298558 0.74944072 0.25055804 2 35 Zn
0.25362909 0.49502264 0.25031187 2 36 Zn
0.12746345 0.62141234 0.12798304 1 37 O
0.37556445 0.87316281 0.12683577 1 38 O
0.38825505 0.61349497 0.38650273 1 39 O
0.12746667 0.87201494 0.37858391 1 40 O
0.00000976 0.50000025 0.49999795 2 41 Zn
0.25363140 0.74968790 0.50497678 2 42 Zn
-0.00298399 0.74944261 0.74944228 2 43 Zn
0.25363135 0.50497742 0.74968843 2 44 Zn
0.12611287 0.62522071 0.62522023 1 45 O
0.37528478 0.87674033 0.62668261 1 46 O
0.37528401 0.62668422 0.87674151 1 47 O
0.12394642 0.87388359 0.87388512 1 48 O
0.50000063 0.50000204 0.00001197 2 49 Zn
0.75294372 0.75029241 -0.00315836 2 50 Zn
0.50338136 0.75032173 0.24967924 2 51 Zn
0.74637197 0.50497678 0.25031373 2 52 Zn
0.62472004 0.62668525 0.12326255 1 53 O
0.87605330 0.87388324 0.12611834 1 54 O
0.87389017 0.62521972 0.37478183 1 55 O
0.62471697 0.87673865 0.37331733 1 56 O
0.74637049 0.74968670 0.49502335 2 57 Zn
0.49661916 0.75032065 0.75032064 2 58 Zn
0.74636991 0.49502151 0.74968716 2 59 Zn
0.61174463 0.61349482 0.61349530 1 60 O
0.87253271 0.87201413 0.62141803 1 61 O
0.87253238 0.62141806 0.87201290 1 62 O
0.62444209 0.87316140 0.87315848 1 63 O
0.50000033 0.49999850 0.49999878 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
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 -60053.2450 -60053.2450 -60053.2601 0.0006 -3.5938
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2451 -60053.2451 -60053.2602 0.0004 -3.5939
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2452
siesta: Atomic forces (eV/Ang):
1 0.001555 0.001887 0.002940
2 -0.016034 0.027795 0.014018
3 -0.017428 0.021077 0.021066
4 -0.016005 0.013992 0.027773
5 -0.029317 -0.008041 -0.008099
6 -0.013221 0.027566 -0.014755
7 -0.013227 -0.014709 0.027588
8 -0.016188 0.017380 0.017376
9 -0.000680 -0.001417 0.000063
10 0.012974 -0.000257 0.031047
11 0.017267 0.020944 -0.021074
12 -0.016273 -0.014174 -0.027710
13 -0.000886 0.020915 0.020794
14 0.051059 -0.012796 0.012765
15 -0.020545 0.026444 -0.026492
16 -0.000743 -0.020988 -0.021100
17 -0.000274 -0.004559 -0.004438
18 0.016102 0.027604 -0.014024
19 -0.025204 -0.021790 -0.021781
20 0.016177 -0.013939 0.027652
21 0.020245 0.026187 0.026145
22 0.000751 -0.020993 0.020982
23 0.000802 0.020941 -0.020997
24 -0.051157 -0.012750 -0.012750
25 0.000362 0.000862 -0.000057
26 -0.012918 -0.000223 -0.031002
27 0.025322 -0.021548 0.021702
28 0.016034 0.014379 -0.027564
29 0.013379 -0.014779 -0.027455
30 0.016667 0.017629 -0.017569
31 0.029761 -0.008486 0.008562
32 0.013054 0.027715 0.014911
33 -0.001165 0.000532 -0.001706
34 -0.016234 -0.028070 -0.014082
35 0.017308 -0.021118 0.020908
36 0.012914 0.031073 -0.000295
37 -0.000855 0.020934 0.020849
38 -0.020570 -0.026494 0.026431
39 0.051080 0.012804 -0.012769
40 -0.000729 -0.021091 -0.021041
41 0.000848 0.000005 -0.000142
42 0.013128 0.000226 -0.030948
43 -0.017126 -0.020922 -0.020949
44 0.013100 -0.030958 0.000217
45 -0.016227 -0.017363 -0.017329
46 -0.013037 0.014966 -0.027545
47 -0.013095 -0.027537 0.014920
48 -0.029800 0.008652 0.008510
49 0.000069 0.000178 0.001044
50 0.015981 -0.027801 0.014850
51 0.025260 0.021663 -0.021571
52 -0.012895 -0.030987 -0.000197
53 0.013369 -0.027394 -0.014750
54 0.029688 0.008428 -0.008415
55 0.016606 -0.017553 0.017581
56 0.013143 0.014830 0.027645
57 -0.013168 0.000106 0.030913
58 -0.025345 0.021482 0.021453
59 -0.013174 0.030922 0.000080
60 -0.051072 0.012766 0.012782
61 0.000740 -0.021344 0.021074
62 0.000632 0.021172 -0.021384
63 0.020842 -0.026856 -0.026806
64 -0.000011 -0.000046 -0.000024
----------------------------------------
Tot 0.001615 -0.002927 -0.002179
----------------------------------------
Max 0.051157
Res 0.019489 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.051157 constrained
Stress-tensor-Voigt (kbar): 31.74 1.97 1.97 -0.00 0.00 0.00
(Free)E + p*V (eV/cell) -60059.4294
Target enthalpy (eV/cell) -60053.2603
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 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
6 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
7 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
8 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
13 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
14 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
21 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
23 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
24 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
30 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
31 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
32 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
37 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
38 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
45 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
46 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
47 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
48 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
53 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
54 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
55 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
56 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
60 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
62 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
63 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095
0.005 0.005 0.008 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 11.241 0.460 0.173 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.227 0.227 0.236
2 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.224 0.454 0.175 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.218 0.234
10 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.226 0.459 0.172 1.975 1.975 1.983 1.975 1.983 0.007
0.006 0.005 0.007 0.005 0.222 0.222 0.230
18 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
20 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.217 0.437 0.182 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.224 0.223 0.233
26 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
28 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.224 0.454 0.175 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.218 0.224 0.234
34 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.221 0.451 0.173 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.221 0.221 0.235
42 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.217 0.437 0.182 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.224 0.233
50 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
52 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
59 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.132 0.533 0.030 0.211 0.211 0.224 0.094 0.094 0.094
0.133 0.126 0.123 0.133 0.126
mulliken: Qtot = 567.000
cgvc: Finished line minimization 6. Mean atomic displacement = 0.0112
* Maximum dynamic memory allocated = 92 MB
siesta: ==============================
Begin CG move = 16
==============================
outcoor: Atomic coordinates (fractional):
0.00003732 0.00004879 0.00007571 2 1 Zn
0.24642595 0.25016472 -0.00296401 2 2 Zn
-0.00328112 0.25096136 0.25096129 2 3 Zn
0.24642765 -0.00296199 0.25016439 2 4 Zn
0.12327959 0.12600185 0.12600154 1 5 O
0.37503743 0.37371642 0.12288837 1 6 O
0.37503827 0.12288914 0.37371730 1 7 O
0.12574676 0.37509519 0.37509569 1 8 O
-0.00001885 -0.00004250 0.50000285 2 9 Zn
0.25384380 0.25026101 0.49547007 2 10 Zn
0.00327844 0.25095789 0.74903865 2 11 Zn
0.24641976 0.00295803 0.74983577 2 12 Zn
0.12735409 0.12844863 0.62165253 1 13 O
0.38904043 0.38629458 0.61370337 1 14 O
0.37502604 0.12729977 0.87269651 1 15 O
0.12735869 0.37834305 0.87154486 1 16 O
0.49999347 -0.00010800 -0.00010499 2 17 Zn
0.75357261 0.25015968 0.00296474 2 18 Zn
0.49631644 0.24922582 0.24922560 2 19 Zn
0.75357250 0.00296132 0.25016026 2 20 Zn
0.62496328 0.12729142 0.12729249 1 21 O
0.87264233 0.37834323 0.12845160 1 22 O
0.87264205 0.12844970 0.37834151 1 23 O
0.61095837 0.38629497 0.38629505 1 24 O
0.50000995 0.00002741 0.49999727 2 25 Zn
0.74615849 0.25026402 0.50453095 2 26 Zn
0.50368601 0.24923229 0.75077276 2 27 Zn
0.75358350 -0.00295080 0.74984076 2 28 Zn
0.62496637 0.12288940 0.62628592 1 29 O
0.87426453 0.37510241 0.62489955 1 30 O
0.87673683 0.12599229 0.87401581 1 31 O
0.62495767 0.37372153 0.87711818 1 32 O
-0.00003070 0.50001534 -0.00004842 2 33 Zn
0.24641868 0.74983284 0.00296054 2 34 Zn
0.00327875 0.74903745 0.25095725 2 35 Zn
0.25384302 0.49546967 0.25026081 2 36 Zn
0.12735423 0.62165327 0.12844868 1 37 O
0.37502622 0.87269656 0.12730051 1 38 O
0.38904083 0.61370324 0.38629490 1 39 O
0.12736002 0.87154464 0.37834049 1 40 O
0.00002560 0.50000035 0.49999509 2 41 Zn
0.25384938 0.74973775 0.50453212 2 42 Zn
-0.00327405 0.74904324 0.74904236 2 43 Zn
0.25384877 0.50453268 0.74973813 2 44 Zn
0.12574647 0.62490508 0.62490522 1 45 O
0.37504470 0.87711766 0.62628144 1 46 O
0.37504285 0.62628321 0.87711800 1 47 O
0.12326452 0.87401386 0.87401291 1 48 O
0.50000192 0.50000558 0.00003271 2 49 Zn
0.75357774 0.74983650 -0.00294755 2 50 Zn
0.50368458 0.75077103 0.24923170 2 51 Zn
0.74615842 0.50453139 0.25026470 2 52 Zn
0.62496638 0.62628724 0.12288956 1 53 O
0.87673310 0.87400946 0.12599262 1 54 O
0.87426318 0.62490034 0.37510180 1 55 O
0.62495908 0.87711332 0.37372042 1 56 O
0.74615200 0.74973410 0.49546728 2 57 Zn
0.49631449 0.75076647 0.75076586 2 58 Zn
0.74615138 0.49546546 0.74973413 2 59 Zn
0.61095901 0.61370240 0.61370323 1 60 O
0.87263944 0.87153898 0.62166208 1 61 O
0.87263720 0.62166401 0.87153684 1 62 O
0.62498587 0.87268827 0.87268594 1 63 O
0.50000016 0.49999756 0.49999822 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 17
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2501 -60053.2413 -60053.2564 0.0141 -3.5951
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2569 -60053.2377 -60053.2526 0.0068 -3.5938
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2451 -60053.2426 -60053.2580 0.0048 -3.5943
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.2449 -60053.2432 -60053.2584 0.0021 -3.5945
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 5 -60053.2450 -60053.2433 -60053.2584 0.0009 -3.5945
Dipole moment in 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 -60053.2447 -60053.2441 -60053.2592 0.0004 -3.5946
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2441
siesta: Atomic forces (eV/Ang):
1 0.007278 0.007529 0.011307
2 0.024253 -0.051003 0.007092
3 0.070177 -0.025218 -0.025376
4 0.024372 0.007119 -0.051081
5 0.020301 0.033791 0.033992
6 -0.017814 -0.027120 0.016866
7 -0.017705 0.016715 -0.027191
8 0.079197 -0.019899 -0.019983
9 -0.004510 -0.010336 0.000184
10 -0.016384 0.048362 -0.026628
11 -0.070584 -0.026425 0.025741
12 0.023625 -0.006569 0.051490
13 -0.006538 -0.037696 -0.033826
14 -0.017404 -0.014814 0.014880
15 -0.007022 -0.037687 0.036766
16 -0.005920 0.033218 0.037002
17 0.000284 -0.007108 -0.006838
18 -0.022835 -0.050306 -0.009146
19 -0.020404 0.034820 0.034815
20 -0.024467 -0.006817 -0.051960
21 0.005051 -0.039550 -0.039421
22 0.006243 0.033632 -0.037401
23 0.006235 -0.037260 0.033488
24 0.017738 -0.014841 -0.014916
25 0.001844 0.004966 -0.000691
26 0.016686 0.049030 0.026773
27 0.020701 0.036073 -0.035411
28 -0.023257 0.007265 0.051226
29 0.017722 0.016937 0.027565
30 -0.078835 -0.019659 0.019690
31 -0.017503 0.031538 -0.031401
32 0.017314 -0.026811 -0.016440
33 -0.008648 0.003832 -0.012553
34 0.024163 0.052155 -0.006959
35 -0.070489 0.025586 -0.026091
36 -0.016428 -0.026734 0.048373
37 -0.006842 -0.033964 -0.037745
38 -0.007107 0.036622 -0.037693
39 -0.017451 0.014820 -0.014881
40 -0.005756 0.036792 0.032954
41 0.005156 0.000034 -0.000852
42 -0.016058 -0.048500 0.026869
43 0.070945 0.026522 0.026302
44 -0.016106 0.026704 -0.048542
45 0.079318 0.019885 0.019779
46 -0.017001 -0.016261 0.026988
47 -0.017018 0.027085 -0.016352
48 0.017766 -0.031402 -0.031002
49 0.000394 0.000944 0.006812
50 -0.022938 0.051973 0.006547
51 0.020634 -0.035327 0.036238
52 0.016639 0.026605 0.049033
53 0.017624 0.027466 0.017195
54 -0.018014 -0.031889 0.032201
55 -0.078908 0.019894 -0.019700
56 0.017487 -0.016564 -0.027093
57 0.016308 -0.048840 -0.026955
58 -0.021221 -0.036721 -0.036739
59 0.016105 -0.027072 -0.048744
60 0.017357 0.014804 0.014763
61 0.004813 0.036756 -0.032702
62 0.004478 -0.032244 0.036705
63 0.008526 0.035205 0.035529
64 -0.000103 -0.000041 0.000012
----------------------------------------
Tot 0.005465 -0.000004 -0.007135
----------------------------------------
Max 0.079318
Res 0.030089 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.079318 constrained
Stress-tensor-Voigt (kbar): 31.45 1.99 1.99 0.00 0.02 0.01
(Free)E + p*V (eV/cell) -60059.3863
Target enthalpy (eV/cell) -60053.2592
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 6.781 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
6 6.790 1.859 -0.040 1.752 1.747 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
7 6.790 1.859 -0.040 1.747 1.752 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
8 6.784 1.859 -0.039 1.754 1.754 1.717 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
13 6.785 1.861 -0.041 1.748 1.750 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
14 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.780 1.861 -0.040 1.748 1.748 1.722 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.785 1.861 -0.041 1.750 1.748 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
21 6.780 1.861 -0.039 1.748 1.748 1.722 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.785 1.861 -0.041 1.750 1.748 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
23 6.785 1.861 -0.041 1.748 1.750 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
24 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.790 1.859 -0.040 1.747 1.752 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
30 6.784 1.859 -0.039 1.754 1.754 1.717 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
31 6.781 1.861 -0.040 1.745 1.744 1.730 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
32 6.790 1.859 -0.040 1.752 1.747 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
37 6.785 1.861 -0.041 1.750 1.748 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
38 6.780 1.861 -0.040 1.748 1.748 1.722 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.785 1.861 -0.041 1.748 1.750 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
45 6.784 1.859 -0.039 1.754 1.754 1.717 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
46 6.790 1.859 -0.040 1.747 1.752 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
47 6.790 1.859 -0.040 1.752 1.747 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
48 6.781 1.861 -0.040 1.744 1.744 1.730 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
53 6.790 1.859 -0.040 1.752 1.747 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
54 6.781 1.861 -0.040 1.744 1.745 1.730 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
55 6.784 1.859 -0.039 1.754 1.754 1.717 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
56 6.790 1.859 -0.040 1.747 1.752 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
60 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.785 1.861 -0.041 1.748 1.750 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
62 6.785 1.861 -0.041 1.750 1.748 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
63 6.780 1.861 -0.040 1.748 1.748 1.722 -0.097 -0.097 -0.095
0.005 0.005 0.008 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 11.237 0.453 0.176 1.974 1.975 1.983 1.974 1.983 0.006
0.006 0.004 0.006 0.005 0.227 0.227 0.236
2 11.227 0.450 0.178 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.225 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.450 0.178 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.226 0.457 0.173 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.218 0.234
10 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.225 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.450 0.178 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.233 0.470 0.167 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 11.227 0.450 0.177 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.210 0.431 0.191 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
20 11.227 0.450 0.178 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.214 0.434 0.183 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.224 0.223 0.233
26 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.210 0.431 0.191 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
28 11.227 0.450 0.178 1.974 1.975 1.983 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.226 0.457 0.173 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.218 0.224 0.234
34 11.227 0.450 0.178 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.225 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.218 0.445 0.176 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.236
42 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.225 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.214 0.434 0.183 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.224 0.233
50 11.227 0.450 0.178 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.210 0.431 0.191 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
52 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.210 0.431 0.191 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
59 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.126 0.529 0.030 0.211 0.211 0.225 0.094 0.094 0.093
0.133 0.126 0.123 0.133 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 92 MB
siesta: ==============================
Begin CG move = 17
==============================
outcoor: Atomic coordinates (fractional):
0.00002286 0.00002999 0.00004644 2 1 Zn
0.24675524 0.24992814 -0.00306572 2 2 Zn
-0.00312784 0.25075246 0.25075249 2 3 Zn
0.24675661 -0.00306356 0.24992801 2 4 Zn
0.12362876 0.12606336 0.12606355 1 5 O
0.37516392 0.37350805 0.12308200 1 6 O
0.37516475 0.12308239 0.37350872 1 7 O
0.12593652 0.37493115 0.37493173 1 8 O
-0.00001237 -0.00002803 0.50000216 2 9 Zn
0.25373223 0.25028721 0.49523828 2 10 Zn
0.00312665 0.25075034 0.74924748 2 11 Zn
0.24675129 0.00306114 0.75007166 2 12 Zn
0.12741106 0.12820642 0.62152872 1 13 O
0.38863283 0.38640268 0.61359562 1 14 O
0.37530520 0.12705843 0.87293841 1 15 O
0.12741424 0.37846880 0.87178900 1 16 O
0.49999601 -0.00006325 -0.00006140 2 17 Zn
0.75324285 0.24992501 0.00306650 2 18 Zn
0.49647334 0.24946024 0.24945995 2 19 Zn
0.75324215 0.00306237 0.24992520 2 20 Zn
0.62468711 0.12705278 0.12705420 1 21 O
0.87258670 0.37846900 0.12820867 1 22 O
0.87258601 0.12820719 0.37846737 1 23 O
0.61136684 0.38640263 0.38640274 1 24 O
0.50000649 0.00001849 0.49999789 2 25 Zn
0.74626954 0.25028977 0.50476221 2 26 Zn
0.50352807 0.24946431 0.75053913 2 27 Zn
0.75325374 -0.00305587 0.75007516 2 28 Zn
0.62483842 0.12308328 0.62649307 1 29 O
0.87407037 0.37493587 0.62506543 1 30 O
0.87638320 0.12605822 0.87394884 1 31 O
0.62483278 0.37351163 0.87692285 1 32 O
-0.00001969 0.50000996 -0.00003115 2 33 Zn
0.24674998 0.75007166 0.00306310 2 34 Zn
0.00312659 0.74924675 0.25075006 2 35 Zn
0.25373199 0.49523766 0.25028731 2 36 Zn
0.12741092 0.62152823 0.12820701 1 37 O
0.37530557 0.87293855 0.12705930 1 38 O
0.38863301 0.61359515 0.38640276 1 39 O
0.12741537 0.87178873 0.37846683 1 40 O
0.00001738 0.50000030 0.49999657 2 41 Zn
0.25373624 0.74971188 0.50476290 2 42 Zn
-0.00312351 0.74925052 0.74924992 2 43 Zn
0.25373593 0.50476350 0.74971233 2 44 Zn
0.12593663 0.62506890 0.62506871 1 45 O
0.37516930 0.87692183 0.62648965 1 46 O
0.37516802 0.62649134 0.87692260 1 47 O
0.12361843 0.87394625 0.87394659 1 48 O
0.50000125 0.50000374 0.00002194 2 49 Zn
0.75324868 0.75007312 -0.00305696 2 50 Zn
0.50352721 0.75053784 0.24946397 2 51 Zn
0.74626925 0.50476255 0.25029014 2 52 Zn
0.62483853 0.62649381 0.12308315 1 53 O
0.87638028 0.87394395 0.12605787 1 54 O
0.87406958 0.62506610 0.37493574 1 55 O
0.62483343 0.87691887 0.37351121 1 56 O
0.74626540 0.74970950 0.49523687 2 57 Zn
0.49647262 0.75053508 0.75053479 2 58 Zn
0.74626480 0.49523505 0.74970975 2 59 Zn
0.61136675 0.61359467 0.61359531 1 60 O
0.87258404 0.87178558 0.62153542 1 61 O
0.87258280 0.62153636 0.87178392 1 62 O
0.62470365 0.87293383 0.87293119 1 63 O
0.50000025 0.49999805 0.49999851 3 64 Al
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1728 24138 27648
outcell: Unit cell vectors (Ang):
9.835855 0.000000 0.000000
0.000000 9.192388 0.000000
0.000000 0.000000 9.192388
outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 831.1297
New_DM. Step: 18
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -60053.2495 -60053.2472 -60053.2622 0.0070 -3.5940
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 2 -60053.2515 -60053.2462 -60053.2614 0.0033 -3.5946
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 3 -60053.2483 -60053.2475 -60053.2625 0.0024 -3.5942
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 4 -60053.2480 -60053.2475 -60053.2626 0.0004 -3.5941
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: E_KS(eV) = -60053.2476
siesta: Atomic forces (eV/Ang):
1 0.006340 0.006830 0.011728
2 0.006298 -0.013572 0.011944
3 0.026703 0.000538 0.000445
4 0.006355 0.012021 -0.013563
5 -0.004194 0.012260 0.012336
6 -0.017640 -0.000519 0.001446
7 -0.017572 0.001467 -0.000491
8 0.034747 -0.001973 -0.002005
9 -0.002556 -0.005450 0.000384
10 -0.001899 0.025412 0.002967
11 -0.023951 0.002241 0.002825
12 0.005620 -0.012041 0.013870
13 -0.006923 -0.007380 -0.007562
14 0.021059 -0.013533 0.013532
15 -0.014761 -0.004612 0.004438
16 -0.006539 0.007155 0.007119
17 -0.001521 -0.011252 -0.010877
18 -0.006115 -0.013951 -0.012181
19 -0.027902 0.004402 0.004409
20 -0.006301 -0.011753 -0.014157
21 0.013411 -0.005869 -0.005836
22 0.006820 0.007341 -0.007217
23 0.006826 -0.007202 0.007240
24 -0.020930 -0.013512 -0.013556
25 0.000867 0.002256 -0.000333
26 0.002056 0.025739 -0.002943
27 0.028234 0.005279 -0.004827
28 -0.005463 0.012429 0.013930
29 0.017662 0.001471 0.000853
30 -0.034574 -0.001700 0.001794
31 0.005943 0.010742 -0.010865
32 0.017280 -0.000390 -0.001275
33 -0.004071 0.000944 -0.006456
34 0.005660 0.013908 -0.012122
35 -0.023890 0.002684 0.002421
36 -0.001949 0.002936 0.025396
37 -0.007061 -0.007554 -0.007420
38 -0.014838 0.004361 -0.004614
39 0.021077 0.013534 -0.013573
40 -0.006485 0.007013 0.006986
41 0.002274 0.000004 -0.000388
42 -0.001526 -0.025455 -0.002827
43 0.021165 0.000863 0.000742
44 -0.001576 -0.002923 -0.025477
45 0.034805 0.001980 0.001919
46 -0.017021 -0.001038 0.000512
47 -0.017056 0.000666 -0.001111
48 -0.005964 -0.010708 -0.010654
49 0.000149 0.000329 0.002982
50 -0.005474 0.014117 0.012184
51 0.028156 -0.004798 0.005375
52 0.002040 -0.003043 0.025746
53 0.017577 0.000744 0.001548
54 0.005506 -0.011184 0.011228
55 -0.034559 0.001844 -0.001783
56 0.017383 -0.001389 -0.000436
57 0.001654 -0.025700 0.002753
58 -0.028539 -0.005655 -0.005680
59 0.001570 0.002645 -0.025730
60 -0.021129 0.013492 0.013503
61 0.005988 0.006741 -0.006882
62 0.005746 -0.006669 0.006724
63 0.015674 0.003454 0.003647
64 -0.000045 -0.000069 -0.000004
----------------------------------------
Tot 0.002625 -0.001055 0.002083
----------------------------------------
Max 0.034805
Res 0.012178 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.034805 constrained
Stress-tensor-Voigt (kbar): 31.70 2.01 2.01 0.02 0.00 0.01
(Free)E + p*V (eV/cell) -60059.4392
Target enthalpy (eV/cell) -60053.2627
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 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
6 6.791 1.859 -0.040 1.753 1.747 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
7 6.791 1.859 -0.040 1.747 1.753 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
8 6.784 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
13 6.785 1.861 -0.041 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
14 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
15 6.781 1.861 -0.040 1.748 1.748 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
16 6.785 1.861 -0.041 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
21 6.781 1.861 -0.039 1.748 1.748 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
22 6.785 1.861 -0.041 1.749 1.748 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
23 6.785 1.861 -0.041 1.748 1.749 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
24 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
29 6.791 1.859 -0.040 1.747 1.753 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
30 6.784 1.859 -0.039 1.754 1.754 1.717 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
31 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
32 6.791 1.859 -0.040 1.753 1.747 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
37 6.785 1.861 -0.041 1.749 1.748 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
38 6.781 1.861 -0.040 1.748 1.748 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 0.005 0.008
39 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
40 6.785 1.861 -0.041 1.748 1.749 1.727 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
45 6.784 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
46 6.791 1.859 -0.040 1.747 1.753 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
47 6.791 1.859 -0.040 1.753 1.747 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
48 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
53 6.791 1.859 -0.040 1.753 1.747 1.734 -0.099 -0.098 -0.097
0.005 0.005 0.008 0.005 0.008
54 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096
0.005 0.005 0.008 0.005 0.008
55 6.784 1.859 -0.039 1.754 1.754 1.717 -0.098 -0.098 -0.095
0.005 0.005 0.008 0.005 0.008
56 6.791 1.859 -0.040 1.747 1.753 1.734 -0.098 -0.099 -0.097
0.005 0.005 0.008 0.005 0.008
60 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089
0.005 0.005 0.005 0.005 0.006
61 6.785 1.861 -0.041 1.748 1.749 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
62 6.785 1.861 -0.041 1.749 1.748 1.728 -0.098 -0.098 -0.096
0.005 0.005 0.008 0.005 0.008
63 6.781 1.861 -0.040 1.748 1.748 1.723 -0.097 -0.097 -0.095
0.005 0.005 0.008 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 0.456 0.175 1.974 1.975 1.983 1.974 1.983 0.006
0.006 0.004 0.006 0.005 0.227 0.227 0.236
2 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
3 11.226 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
4 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
9 11.224 0.456 0.174 1.974 1.975 1.984 1.975 1.982 0.007
0.006 0.004 0.007 0.005 0.224 0.218 0.234
10 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
11 11.226 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
12 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
17 11.229 0.465 0.169 1.975 1.975 1.984 1.975 1.983 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.230
18 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
19 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
20 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
25 11.216 0.435 0.183 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.224 0.223 0.233
26 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
27 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
28 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.225 0.223 0.234
33 11.224 0.456 0.174 1.975 1.975 1.983 1.974 1.982 0.007
0.006 0.005 0.007 0.005 0.218 0.224 0.234
34 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
35 11.226 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
36 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
41 11.220 0.447 0.175 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.222 0.222 0.236
42 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
43 11.226 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.223 0.235
44 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
49 11.216 0.435 0.183 1.974 1.975 1.984 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.224 0.233
50 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007
0.006 0.004 0.007 0.005 0.223 0.225 0.234
51 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
52 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
57 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008
0.006 0.005 0.007 0.006 0.222 0.218 0.232
58 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007
0.008 0.005 0.007 0.006 0.222 0.222 0.230
59 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007
0.006 0.005 0.008 0.006 0.218 0.222 0.232
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
64 2.130 0.531 0.030 0.211 0.211 0.224 0.094 0.094 0.093
0.133 0.126 0.123 0.133 0.126
mulliken: Qtot = 567.000
* Maximum dynamic memory allocated = 92 MB
outcoor: Relaxed atomic coordinates (fractional):
0.00002286 0.00002999 0.00004644 2 1 Zn
0.24675524 0.24992814 -0.00306572 2 2 Zn
-0.00312784 0.25075246 0.25075249 2 3 Zn
0.24675661 -0.00306356 0.24992801 2 4 Zn
0.12362876 0.12606336 0.12606355 1 5 O
0.37516392 0.37350805 0.12308200 1 6 O
0.37516475 0.12308239 0.37350872 1 7 O
0.12593652 0.37493115 0.37493173 1 8 O
-0.00001237 -0.00002803 0.50000216 2 9 Zn
0.25373223 0.25028721 0.49523828 2 10 Zn
0.00312665 0.25075034 0.74924748 2 11 Zn
0.24675129 0.00306114 0.75007166 2 12 Zn
0.12741106 0.12820642 0.62152872 1 13 O
0.38863283 0.38640268 0.61359562 1 14 O
0.37530520 0.12705843 0.87293841 1 15 O
0.12741424 0.37846880 0.87178900 1 16 O
0.49999601 -0.00006325 -0.00006140 2 17 Zn
0.75324285 0.24992501 0.00306650 2 18 Zn
0.49647334 0.24946024 0.24945995 2 19 Zn
0.75324215 0.00306237 0.24992520 2 20 Zn
0.62468711 0.12705278 0.12705420 1 21 O
0.87258670 0.37846900 0.12820867 1 22 O
0.87258601 0.12820719 0.37846737 1 23 O
0.61136684 0.38640263 0.38640274 1 24 O
0.50000649 0.00001849 0.49999789 2 25 Zn
0.74626954 0.25028977 0.50476221 2 26 Zn
0.50352807 0.24946431 0.75053913 2 27 Zn
0.75325374 -0.00305587 0.75007516 2 28 Zn
0.62483842 0.12308328 0.62649307 1 29 O
0.87407037 0.37493587 0.62506543 1 30 O
0.87638320 0.12605822 0.87394884 1 31 O
0.62483278 0.37351163 0.87692285 1 32 O
-0.00001969 0.50000996 -0.00003115 2 33 Zn
0.24674998 0.75007166 0.00306310 2 34 Zn
0.00312659 0.74924675 0.25075006 2 35 Zn
0.25373199 0.49523766 0.25028731 2 36 Zn
0.12741092 0.62152823 0.12820701 1 37 O
0.37530557 0.87293855 0.12705930 1 38 O
0.38863301 0.61359515 0.38640276 1 39 O
0.12741537 0.87178873 0.37846683 1 40 O
0.00001738 0.50000030 0.49999657 2 41 Zn
0.25373624 0.74971188 0.50476290 2 42 Zn
-0.00312351 0.74925052 0.74924992 2 43 Zn
0.25373593 0.50476350 0.74971233 2 44 Zn
0.12593663 0.62506890 0.62506871 1 45 O
0.37516930 0.87692183 0.62648965 1 46 O
0.37516802 0.62649134 0.87692260 1 47 O
0.12361843 0.87394625 0.87394659 1 48 O
0.50000125 0.50000374 0.00002194 2 49 Zn
0.75324868 0.75007312 -0.00305696 2 50 Zn
0.50352721 0.75053784 0.24946397 2 51 Zn
0.74626925 0.50476255 0.25029014 2 52 Zn
0.62483853 0.62649381 0.12308315 1 53 O
0.87638028 0.87394395 0.12605787 1 54 O
0.87406958 0.62506610 0.37493574 1 55 O
0.62483343 0.87691887 0.37351121 1 56 O
0.74626540 0.74970950 0.49523687 2 57 Zn
0.49647262 0.75053508 0.75053479 2 58 Zn
0.74626480 0.49523505 0.74970975 2 59 Zn
0.61136675 0.61359467 0.61359531 1 60 O
0.87258404 0.87178558 0.62153542 1 61 O
0.87258280 0.62153636 0.87178392 1 62 O
0.62470365 0.87293383 0.87293119 1 63 O
0.50000025 0.49999805 0.49999851 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 0.169020 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 0.169020 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 0.169020 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 0.169020 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 -23.43 -22.92 -22.89 -22.89 -22.87 -22.61 -22.60 -22.59 -22.53 -22.53
-22.45 -22.44 -22.43 -22.43 -22.42 -22.39 -22.38 -22.38 -22.37 -22.37
-22.36 -22.34 -22.34 -22.28 -22.26 -22.26 -22.25 -22.19 -22.19 -22.18
-22.14 -22.14 -11.79 -11.57 -11.56 -11.54 -11.53 -11.52 -11.52 -11.51
-11.49 -11.41 -11.35 -11.35 -11.33 -11.33 -11.30 -11.29 -11.28 -11.27
-11.27 -11.27 -11.25 -11.24 -11.24 -11.24 -11.24 -11.22 -11.22 -11.22
-11.21 -11.21 -11.21 -11.21 -11.19 -11.19 -11.19 -11.17 -11.17 -11.15
-11.14 -11.14 -11.12 -11.12 -11.11 -11.11 -11.10 -11.09 -11.09 -11.09
-11.09 -11.08 -11.07 -11.07 -11.07 -11.06 -11.05 -11.05 -11.03 -11.03
-11.03 -11.03 -11.02 -11.02 -11.01 -11.01 -11.01 -11.00 -10.99 -10.99
-10.98 -10.98 -10.96 -10.89 -10.89 -10.84 -10.83 -10.83 -10.81 -10.81
-10.80 -10.78 -10.78 -10.77 -10.77 -10.76 -10.74 -10.70 -10.70 -10.69
-10.68 -10.68 -10.65 -10.65 -10.65 -10.63 -10.63 -10.61 -10.54 -10.54
-10.54 -10.53 -10.53 -10.53 -10.53 -10.52 -10.52 -10.51 -10.50 -10.50
-10.49 -10.49 -10.49 -10.49 -10.48 -10.46 -10.45 -10.45 -10.44 -10.43
-10.43 -10.43 -10.42 -10.42 -10.42 -10.41 -10.41 -10.41 -10.40 -10.40
-10.40 -10.40 -10.38 -10.37 -10.37 -10.36 -10.36 -10.36 -10.36 -10.36
-10.34 -10.33 -10.32 -10.32 -10.32 -10.32 -10.30 -10.30 -10.30 -10.29
-10.28 -10.17 -10.16 -10.16 -10.10 -10.09 -10.08 -10.08 -10.05 -10.04
-10.04 -9.68 -9.29 -9.27 -9.27 -9.25 -9.24 -9.22 -9.22 -9.10
-9.09 -9.08 -9.08 -8.96 -8.96 -8.91 -8.88 -8.88 -8.87 -8.87
-8.78 -8.74 -8.50 -8.49 -8.49 -8.24 -8.19 -8.19 -8.18 -8.10
-8.07 -8.04 -8.04 -7.90 -7.87 -7.86 -7.80 -7.80 -7.78 -7.74
-7.73 -7.71 -7.70 -7.70 -7.67 -7.67 -7.64 -7.59 -7.59 -7.59
-7.57 -7.53 -7.52 -7.52 -7.50 -7.50 -7.47 -7.47 -7.11 -6.97
-6.97 -6.82 -6.80 -6.80 -6.66 -6.66 -6.62 -6.62 -6.60 -6.59
-6.55 -6.55 -6.52 -6.52 -6.52 -6.52 -6.46 -6.45 -6.45 -6.44
-6.44 -6.42 -6.37 -6.36 -6.36 -6.30 -6.25 -6.25 -6.23 -6.23
-5.87 -5.67 -5.67 -4.94 -2.02 -2.00 -1.80 -1.80 -1.79 -1.76
-0.43 -0.43 -0.34 -0.33 -0.20 -0.16 -0.16 -0.13 -0.13 -0.05
-0.05 -0.02 -0.00 -0.00 0.02 0.07 0.07 0.12 0.26 1.66
1.66 1.78 1.99 1.99 2.00 2.08 2.16 2.16 2.18 2.67
2.69 2.74 2.74 2.86 3.07 3.08 3.20 3.43 3.47 3.70
3.70 3.71 3.71 3.84 3.85 3.93 3.95 3.95 3.95 4.03
4.74 4.74 4.77 4.91 4.94 4.94 5.00 5.00 5.05 5.14
5.16 5.33 5.42 5.47 5.51 5.51 5.52 5.52 5.54 5.61
5.63 5.72 5.72 5.79 6.19 6.23 6.23 6.31 7.19 7.19
7.25 7.30 7.33 7.36 7.39 7.49 7.59 7.59 7.75 7.75
7.85 7.96 7.96 8.12 8.12 8.13 8.19 8.19 8.24 8.34
8.34 8.42 8.45 8.49 8.51 8.51 8.53 8.55 8.55 8.56
8.56 8.77 8.77 8.80 8.82 8.85 8.87 8.87 8.92 9.07
9.07 9.10 9.11 9.37 11.93 11.93 14.94 14.94 15.01 16.68
16.68 16.69 18.77 19.13 19.66 19.95 19.95 20.17 21.29 22.16
22.23 22.53 22.98 22.98 23.38 26.02 26.02 26.04 26.19 26.19
26.27 26.29 26.33 26.37 26.58 26.58 27.43 27.77 27.77 27.93
28.27 28.27 28.36 28.51 28.70 28.73 28.82 28.93 28.93 29.11
29.21 29.21 29.24 29.30 29.31 29.33 29.50 29.50 29.59 29.59
29.71 29.90 29.90 29.92 30.05 30.07 30.07 30.08 30.13 30.16
30.35 30.36 30.36 30.36 30.43 30.43 30.50 30.50 30.52 30.55
30.57 30.70 30.71 31.04 31.05 31.17 31.28 31.28 31.33 31.42
31.58 31.61 31.62 31.63 31.64 31.64 31.80 31.80 31.84 31.84
31.87 31.87 31.90 31.97 31.97 31.99 32.01 32.01 32.03 32.08
32.09 32.13 32.13 32.14 32.17 32.23 32.23 32.38 32.71 32.71
32.88 32.88 32.97 33.08 33.19 33.19 33.35 33.46 33.46 33.52
33.55 33.61 33.61 33.66 33.66 33.68 33.68 33.78 33.93 33.93
33.99 33.99 34.06 34.06 34.15 34.19 34.21 34.52 34.58 34.69
34.69 34.85 34.98 35.09 35.09 35.22 35.28 35.43 35.43 35.56
35.59 35.59 36.53 36.53 37.21 37.21 37.88 38.06 38.55 38.55
39.06 39.35 39.72 39.72 39.73 40.12 40.46 40.46 41.31 42.09
42.43 42.43 42.47 42.85 42.85 42.94 43.76 43.76 43.94 44.61
45.05 45.05 45.09 45.25 45.33 45.33 45.48 45.53 45.53 46.03
46.03 46.04 46.07 46.07 46.24 46.31 46.31 46.78 46.94 46.98
46.99 47.02 47.10 47.10 47.12 47.12 47.22 47.34 47.34 47.62
47.85 47.92 47.96 47.96 48.11 48.18 48.26 48.30 48.37 48.45
48.45 48.63 48.65 48.77 48.83 48.89 48.92 48.92 48.93 49.08
49.11 49.11 49.40 49.40 49.69 49.69 49.76 49.76 49.76 49.86
49.92 49.95 50.05 50.05 50.07 50.25 50.25 50.49 50.72 50.73
50.73 50.82 50.98 50.98 51.10 51.11 51.25 51.25 51.29 51.29
51.47 51.51 51.51 51.69 51.71 51.77 52.06 52.29 52.29 52.40
52.40 52.70 52.71 52.71 52.72 52.75 53.08 53.23 53.23 53.41
53.49 54.08 54.08 54.29 54.53 54.83 55.12 55.12 55.84 56.47
56.93 56.96 57.06 57.06 57.44 57.58 57.58 58.07 58.07 58.19
58.65 60.23 60.77 61.10 61.17 61.17 62.20 62.50 63.97 64.31
64.31 65.10 65.25 65.25 65.44 66.40 66.61 67.24 68.81 96.37
97.04 97.18 102.31 102.68 103.52 103.52 103.74 103.91 104.69 104.75
104.75 104.82 104.90 105.06 105.06 105.29 105.32 105.32 105.36 105.44
105.46 105.56 105.56 105.60 105.65 105.65 105.66 105.77 105.77 105.82
105.89 105.91 106.05 106.16 106.23 106.36 106.36 106.36 106.47 106.47
106.50 106.94 106.94 107.06 107.15 108.66 108.86 109.15 109.27 109.32
109.65 109.65 109.76 110.13 110.33 110.59 110.81 111.00 111.22 111.22
111.60 113.71 114.12 114.47 114.47 114.47 114.75 114.89 114.89 115.24
115.46 115.74 115.74 115.93 116.08 116.08 116.63 116.73 116.82 117.07
117.20 117.21 117.47 117.79 117.79 118.02 118.02 118.06 118.74 118.74
119.05 119.29 119.29 119.71 119.71 120.39 121.17 121.17 121.73 121.73
121.82 121.84 122.08 122.41 122.85 122.85 122.86 122.89 123.04 123.21
123.22 123.22 123.30 123.31 123.55 123.55 123.69 123.69 123.69 123.86
123.86 123.95 124.05 124.18 124.27 124.42 124.42 124.50 124.60 124.64
124.64 124.94 124.94 124.95 125.09 125.09 125.13 125.14 125.28 125.28
125.35 125.38 125.87 125.87 125.89 125.91 126.13 126.28 126.71 126.86
126.87 127.18 127.18 128.10
2 1 -23.42 -22.96 -22.89 -22.89 -22.78 -22.76 -22.57 -22.55 -22.52 -22.52
-22.47 -22.47 -22.44 -22.42 -22.40 -22.40 -22.37 -22.37 -22.36 -22.35
-22.35 -22.33 -22.31 -22.30 -22.26 -22.25 -22.25 -22.22 -22.20 -22.20
-22.15 -22.15 -11.78 -11.59 -11.53 -11.48 -11.46 -11.44 -11.44 -11.44
-11.43 -11.39 -11.39 -11.39 -11.38 -11.38 -11.37 -11.35 -11.31 -11.31
-11.30 -11.30 -11.28 -11.28 -11.26 -11.24 -11.24 -11.24 -11.23 -11.23
-11.23 -11.22 -11.22 -11.22 -11.21 -11.21 -11.21 -11.21 -11.20 -11.20
-11.20 -11.18 -11.15 -11.14 -11.14 -11.13 -11.13 -11.13 -11.10 -11.10
-11.09 -11.09 -11.07 -11.07 -11.06 -11.06 -11.05 -11.04 -11.04 -11.03
-11.03 -11.02 -11.01 -11.00 -10.98 -10.98 -10.96 -10.94 -10.94 -10.93
-10.93 -10.93 -10.93 -10.89 -10.89 -10.89 -10.87 -10.85 -10.85 -10.82
-10.82 -10.79 -10.77 -10.77 -10.71 -10.71 -10.69 -10.69 -10.68 -10.67
-10.62 -10.59 -10.57 -10.57 -10.56 -10.56 -10.56 -10.56 -10.56 -10.55
-10.55 -10.54 -10.54 -10.53 -10.53 -10.52 -10.51 -10.50 -10.50 -10.50
-10.49 -10.47 -10.47 -10.47 -10.47 -10.46 -10.46 -10.44 -10.44 -10.44
-10.43 -10.43 -10.43 -10.41 -10.41 -10.41 -10.41 -10.38 -10.38 -10.38
-10.38 -10.38 -10.38 -10.37 -10.37 -10.36 -10.36 -10.35 -10.34 -10.34
-10.33 -10.33 -10.33 -10.32 -10.30 -10.28 -10.28 -10.28 -10.26 -10.26
-10.26 -10.25 -10.24 -10.24 -10.24 -10.20 -10.20 -9.88 -9.70 -9.68
-9.68 -9.66 -9.65 -9.65 -9.56 -9.49 -9.47 -9.45 -9.45 -9.35
-9.35 -9.34 -9.32 -9.12 -8.94 -8.84 -8.84 -8.83 -8.77 -8.65
-8.65 -8.47 -8.34 -8.31 -8.31 -8.29 -8.27 -8.16 -8.09 -8.08
-8.08 -8.07 -8.00 -8.00 -7.98 -7.98 -7.97 -7.94 -7.87 -7.87
-7.86 -7.83 -7.77 -7.51 -7.51 -7.51 -7.47 -7.31 -7.31 -7.19
-7.19 -7.19 -7.16 -7.14 -7.14 -7.09 -7.09 -7.07 -7.05 -7.05
-7.05 -7.04 -7.01 -7.00 -6.98 -6.97 -6.97 -6.97 -6.93 -6.93
-6.93 -6.85 -6.79 -6.57 -6.57 -6.54 -6.49 -6.42 -6.41 -6.41
-6.40 -6.35 -6.35 -6.32 -6.31 -6.25 -6.25 -6.24 -6.24 -5.97
-5.97 -5.88 -5.88 -3.72 -3.70 -1.41 -1.41 -1.32 -1.31 -1.28
-1.28 -1.28 -1.28 -0.63 -0.51 -0.25 -0.16 -0.16 -0.13 -0.13
-0.08 -0.07 0.05 0.59 0.59 0.76 0.76 1.34 1.35 1.35
1.39 1.40 1.40 1.55 1.57 2.37 2.39 2.56 2.56 2.58
2.59 2.67 2.67 2.70 2.70 2.72 2.72 2.81 2.90 2.90
2.96 3.22 3.23 3.23 3.33 3.39 3.78 4.52 4.52 4.73
4.80 4.83 4.83 4.83 4.87 5.26 5.26 5.32 5.32 5.33
5.38 5.38 5.41 6.09 6.12 6.12 6.22 6.26 6.29 6.34
6.34 6.54 6.54 6.57 6.60 6.60 6.72 6.72 6.77 6.79
6.83 6.83 6.85 7.01 7.20 7.21 7.40 7.41 7.43 7.43
7.43 7.50 7.50 7.60 7.71 7.71 7.81 7.81 7.86 7.98
7.98 8.32 8.33 8.33 8.44 8.44 8.48 8.54 8.56 8.59
8.59 8.63 8.73 8.73 8.88 8.88 8.92 9.01 9.02 9.02
9.03 9.31 10.18 10.99 12.25 13.02 13.31 14.64 15.30 15.50
15.50 16.44 16.48 16.48 18.67 21.29 21.29 21.40 21.99 21.99
22.51 22.54 22.92 23.55 23.74 25.26 25.50 25.60 25.60 25.81
25.81 26.12 26.39 26.70 26.82 26.86 26.86 26.96 26.96 27.34
28.18 28.31 28.32 28.32 28.36 28.36 28.36 28.40 28.72 28.99
29.16 29.27 29.27 29.32 29.44 29.53 29.53 29.53 29.54 29.62
29.62 29.63 29.67 29.79 29.79 29.83 29.88 29.88 29.91 29.92
30.00 30.00 30.07 30.14 30.57 30.57 30.67 30.91 30.93 30.99
31.01 31.01 31.12 31.13 31.40 31.40 31.53 31.53 31.53 31.54
31.67 31.67 31.81 31.97 31.97 31.98 31.99 32.00 32.02 32.02
32.21 32.31 32.37 32.37 32.37 32.43 32.48 32.48 32.49 32.52
32.54 32.57 32.60 32.60 32.64 32.67 32.87 32.89 32.89 32.92
32.93 32.97 32.97 33.07 33.13 33.13 33.21 33.21 33.23 33.28
33.31 33.35 33.35 33.52 33.52 33.53 33.54 33.59 33.59 33.61
33.76 33.83 33.84 33.84 33.91 33.92 34.14 34.14 34.41 34.41
34.41 34.42 34.54 34.54 34.62 34.73 34.95 34.95 35.12 35.36
35.36 35.58 35.60 35.74 35.74 35.94 36.69 36.86 36.86 37.09
37.09 39.40 39.40 39.46 40.34 40.45 40.54 40.54 40.95 40.95
41.09 41.43 43.94 44.01 44.13 44.13 44.44 44.61 44.61 44.80
44.80 44.86 45.25 45.25 45.34 45.50 45.56 45.64 45.94 46.02
46.02 46.14 46.29 46.29 46.67 46.67 46.73 46.99 47.03 47.03
47.14 47.25 47.25 47.25 47.33 47.39 47.52 47.74 47.74 47.91
47.96 47.96 47.96 48.06 48.20 48.20 48.20 48.21 48.32 48.41
48.42 48.42 48.46 48.58 48.58 48.60 48.61 48.73 48.89 49.07
49.07 49.13 49.20 49.41 49.44 49.53 49.63 49.63 49.71 49.72
49.74 49.83 50.15 50.38 50.48 50.48 50.75 50.75 50.76 50.85
50.85 50.90 50.95 51.14 51.14 51.23 51.32 51.32 51.37 51.37
51.45 51.45 51.48 51.48 51.50 51.56 51.85 51.89 51.89 51.91
52.08 52.41 52.41 52.57 52.61 52.70 52.70 52.83 52.83 52.87
53.06 53.82 53.82 54.53 54.85 55.19 55.19 55.24 55.44 55.84
55.84 56.23 57.91 58.42 58.42 58.44 58.84 59.15 60.13 60.13
60.15 61.48 61.63 62.34 62.34 62.37 62.52 62.77 62.77 62.98
63.75 63.84 64.10 64.28 64.47 65.09 65.09 67.95 68.79 97.93
98.39 98.89 98.94 99.66 99.70 104.01 104.23 104.23 104.35 104.35
104.45 104.45 104.56 104.87 104.94 104.94 105.01 105.19 105.27 105.28
105.28 105.35 105.35 105.59 105.60 105.60 105.67 105.77 105.79 105.81
105.85 105.98 105.98 106.10 106.21 106.21 106.43 106.74 106.92 106.92
106.99 107.11 107.27 107.62 107.62 107.97 108.05 108.44 108.44 108.44
108.55 108.55 108.68 109.61 109.77 109.90 110.13 110.25 110.44 110.97
111.31 113.77 114.55 114.82 114.82 114.85 115.17 115.19 115.19 116.47
116.47 116.78 116.82 116.82 116.91 117.05 117.21 117.73 117.86 117.86
118.08 118.11 118.23 118.23 118.40 119.15 119.21 119.54 119.54 119.71
119.71 119.76 120.16 120.16 120.49 120.62 120.64 120.70 120.70 120.77
121.21 121.39 121.39 121.64 121.64 121.82 122.02 122.46 122.48 122.63
122.63 122.83 122.97 122.98 123.05 123.28 123.28 123.30 123.61 123.61
123.87 123.87 123.97 124.25 124.38 124.61 124.69 124.69 124.72 124.82
124.82 124.94 125.00 125.00 125.04 125.13 125.20 125.26 125.26 125.65
125.66 125.78 125.82 126.09 126.09 126.10 126.16 126.21 126.48 126.48
126.93 126.93 127.16 127.53
3 1 -23.42 -22.94 -22.92 -22.89 -22.76 -22.76 -22.56 -22.55 -22.54 -22.54
-22.50 -22.50 -22.47 -22.44 -22.39 -22.39 -22.38 -22.37 -22.35 -22.33
-22.31 -22.30 -22.28 -22.28 -22.28 -22.23 -22.22 -22.22 -22.22 -22.21
-22.17 -22.16 -11.77 -11.55 -11.50 -11.48 -11.48 -11.47 -11.45 -11.44
-11.43 -11.43 -11.42 -11.41 -11.41 -11.39 -11.38 -11.36 -11.36 -11.35
-11.31 -11.27 -11.27 -11.26 -11.26 -11.25 -11.24 -11.24 -11.24 -11.23
-11.21 -11.21 -11.21 -11.20 -11.19 -11.19 -11.18 -11.17 -11.17 -11.17
-11.15 -11.13 -11.13 -11.12 -11.12 -11.11 -11.11 -11.11 -11.11 -11.10
-11.09 -11.09 -11.07 -11.07 -11.07 -11.06 -11.06 -11.05 -11.03 -11.03
-11.03 -11.02 -11.01 -11.00 -11.00 -11.00 -10.99 -10.98 -10.95 -10.95
-10.92 -10.92 -10.91 -10.90 -10.90 -10.89 -10.89 -10.85 -10.84 -10.82
-10.79 -10.76 -10.76 -10.73 -10.71 -10.71 -10.70 -10.69 -10.68 -10.66
-10.66 -10.63 -10.62 -10.61 -10.61 -10.60 -10.59 -10.58 -10.56 -10.56
-10.55 -10.54 -10.53 -10.52 -10.52 -10.52 -10.51 -10.50 -10.50 -10.49
-10.48 -10.48 -10.48 -10.48 -10.47 -10.47 -10.46 -10.45 -10.45 -10.44
-10.43 -10.43 -10.42 -10.41 -10.41 -10.41 -10.41 -10.40 -10.39 -10.39
-10.38 -10.37 -10.37 -10.36 -10.36 -10.35 -10.35 -10.35 -10.34 -10.34
-10.34 -10.33 -10.33 -10.33 -10.32 -10.31 -10.30 -10.27 -10.26 -10.25
-10.23 -10.22 -10.21 -10.20 -10.18 -10.18 -10.17 -9.89 -9.68 -9.67
-9.66 -9.65 -9.61 -9.60 -9.54 -9.45 -9.42 -9.38 -9.37 -9.35
-9.32 -9.25 -9.24 -9.22 -9.20 -9.05 -8.91 -8.74 -8.67 -8.67
-8.49 -8.49 -8.40 -8.39 -8.37 -8.36 -8.28 -8.25 -8.23 -8.22
-8.21 -8.13 -8.10 -8.09 -8.09 -8.06 -8.00 -7.93 -7.91 -7.82
-7.76 -7.67 -7.66 -7.58 -7.57 -7.49 -7.39 -7.38 -7.37 -7.29
-7.21 -7.13 -7.11 -7.10 -7.06 -7.05 -7.02 -7.02 -7.00 -6.99
-6.98 -6.93 -6.89 -6.88 -6.88 -6.86 -6.86 -6.84 -6.84 -6.83
-6.83 -6.70 -6.66 -6.64 -6.64 -6.62 -6.49 -6.45 -6.42 -6.41
-6.40 -6.40 -6.40 -6.39 -6.39 -6.31 -6.30 -6.30 -6.28 -6.17
-6.10 -5.96 -5.91 -3.58 -3.55 -1.49 -1.47 -1.40 -1.39 -1.29
-1.27 -1.25 -1.24 -0.57 -0.43 -0.34 -0.22 -0.22 -0.17 -0.17
-0.14 -0.14 -0.01 0.65 0.77 0.83 0.91 1.35 1.37 1.38
1.49 1.51 1.51 1.54 1.68 2.39 2.49 2.57 2.61 2.64
2.67 2.72 2.73 2.74 2.75 2.76 2.79 2.81 2.98 2.98
3.00 3.02 3.04 3.12 3.27 3.66 3.84 4.19 4.34 4.36
4.42 4.48 4.51 4.53 4.56 4.71 4.74 4.83 4.96 4.97
4.97 4.97 5.08 6.30 6.31 6.33 6.50 6.52 6.56 6.59
6.73 6.88 6.91 6.93 6.95 7.02 7.02 7.07 7.10 7.15
7.16 7.21 7.21 7.24 7.29 7.30 7.31 7.34 7.47 7.49
7.53 7.53 7.59 7.85 7.85 7.91 7.93 8.05 8.06 8.07
8.11 8.19 8.22 8.27 8.28 8.35 8.40 8.41 8.43 8.46
8.47 8.50 8.52 8.55 8.56 8.58 8.62 8.63 8.64 8.76
8.80 9.46 10.42 10.92 12.93 13.65 14.01 15.29 15.55 15.56
15.96 16.34 16.40 16.65 18.49 21.92 21.98 22.12 22.35 22.61
22.66 22.68 23.02 23.06 23.09 23.11 23.17 23.84 24.31 24.31
24.43 24.47 24.63 24.99 25.14 25.36 26.34 26.40 26.42 26.87
28.13 28.30 28.42 28.42 28.64 28.74 28.78 28.87 28.88 28.94
29.05 29.23 29.28 29.29 29.31 29.40 29.44 29.52 29.54 29.59
29.60 29.92 30.08 30.26 30.27 30.35 30.40 30.46 30.54 30.55
30.69 30.75 30.76 30.83 30.85 30.86 30.90 30.91 30.92 30.93
30.97 30.98 31.08 31.08 31.08 31.09 31.13 31.13 31.22 31.27
31.31 31.32 31.33 31.33 31.36 31.37 31.44 31.59 31.66 31.72
31.75 31.75 31.80 31.80 31.81 32.07 32.17 32.39 32.60 32.66
32.79 32.86 32.87 33.04 33.06 33.18 33.20 33.20 33.21 33.27
33.29 33.31 33.33 33.37 33.38 33.38 33.40 33.40 33.46 33.48
33.54 33.55 33.63 33.66 33.98 34.08 34.09 34.09 34.10 34.12
34.19 34.24 34.26 34.32 34.37 34.38 34.42 34.47 34.49 34.56
34.60 34.73 34.86 35.07 35.13 35.39 35.45 35.59 35.63 35.66
35.79 35.86 36.02 36.18 36.19 36.46 36.76 36.96 36.96 37.26
37.40 37.99 38.07 38.10 38.59 38.74 38.81 39.07 40.66 40.68
40.74 40.81 43.00 43.22 43.47 43.56 43.96 44.23 44.62 44.72
44.82 44.95 45.10 45.13 45.31 45.39 45.60 45.66 45.77 45.80
45.83 45.88 45.94 46.07 46.27 46.28 46.48 46.54 46.57 46.78
46.85 46.92 46.92 46.96 47.06 47.20 47.27 47.28 47.29 47.44
47.52 47.56 47.59 47.63 47.68 47.79 47.81 47.92 48.14 48.15
48.23 48.56 48.72 48.90 48.90 49.20 49.23 49.30 49.40 49.43
49.72 49.76 49.78 49.84 49.86 49.88 49.90 50.06 50.11 50.15
50.22 50.24 50.26 50.40 50.41 50.42 50.48 50.49 50.53 50.56
50.57 50.68 50.68 50.76 50.92 50.95 50.97 50.98 51.20 51.36
51.48 51.55 51.56 51.60 51.61 51.69 51.82 51.89 52.01 52.05
52.09 52.17 52.17 52.29 52.35 52.54 52.58 52.92 53.01 53.56
53.75 53.77 53.93 54.47 54.88 55.35 55.36 55.51 56.57 56.91
57.00 57.14 57.58 57.83 57.95 57.95 58.65 59.17 59.48 59.57
60.39 60.83 61.12 61.35 61.46 61.76 62.09 63.90 64.05 64.12
64.27 64.67 65.09 65.47 65.66 66.28 66.47 67.57 68.76 98.46
98.54 98.69 99.27 99.35 99.57 103.26 103.52 103.54 103.57 104.09
104.11 104.29 104.35 104.71 104.77 104.90 104.99 105.03 105.11 105.23
105.30 105.30 105.44 105.51 105.52 105.55 105.62 105.63 105.63 105.72
105.83 105.90 105.97 106.08 106.13 106.13 106.34 106.48 106.54 106.67
106.89 107.13 107.13 107.47 108.13 108.18 108.37 108.42 108.44 108.65
108.80 108.96 109.15 109.17 109.19 109.84 110.17 110.33 110.39 110.43
110.51 113.19 113.42 113.56 113.80 113.94 114.25 114.53 114.62 115.24
115.69 116.30 116.41 116.72 117.40 117.49 117.52 117.64 117.74 117.93
118.14 118.40 118.44 118.74 119.22 119.27 119.57 119.65 119.76 119.93
120.04 120.28 120.30 120.45 120.81 120.91 120.92 121.16 121.24 121.26
121.33 121.43 121.46 121.56 121.72 121.88 122.36 122.38 122.59 122.66
122.84 122.86 122.87 123.27 123.37 123.42 123.53 123.58 123.78 123.84
123.93 124.08 124.20 124.31 124.39 124.39 124.65 124.65 124.67 124.71
124.76 124.82 124.83 125.04 125.11 125.24 125.30 125.49 125.58 125.60
125.63 125.70 125.80 125.85 125.91 126.14 126.21 126.34 126.43 126.50
126.64 126.90 127.26 127.33
4 1 -23.42 -22.94 -22.93 -22.89 -22.74 -22.71 -22.69 -22.66 -22.49 -22.48
-22.47 -22.46 -22.46 -22.45 -22.42 -22.38 -22.34 -22.34 -22.33 -22.32
-22.31 -22.30 -22.30 -22.29 -22.27 -22.26 -22.25 -22.23 -22.22 -22.20
-22.18 -22.17 -11.76 -11.49 -11.48 -11.45 -11.44 -11.43 -11.43 -11.43
-11.41 -11.39 -11.39 -11.39 -11.38 -11.36 -11.36 -11.36 -11.34 -11.33
-11.33 -11.32 -11.32 -11.31 -11.31 -11.31 -11.30 -11.29 -11.28 -11.28
-11.25 -11.24 -11.23 -11.23 -11.23 -11.22 -11.22 -11.21 -11.21 -11.20
-11.20 -11.20 -11.18 -11.18 -11.17 -11.17 -11.16 -11.13 -11.13 -11.13
-11.11 -11.09 -11.07 -11.07 -11.06 -11.05 -11.05 -11.03 -11.02 -11.00
-11.00 -10.98 -10.98 -10.97 -10.97 -10.97 -10.96 -10.95 -10.94 -10.93
-10.90 -10.89 -10.88 -10.88 -10.87 -10.84 -10.83 -10.82 -10.79 -10.79
-10.76 -10.75 -10.74 -10.74 -10.70 -10.70 -10.68 -10.68 -10.67 -10.67
-10.65 -10.64 -10.64 -10.62 -10.61 -10.60 -10.59 -10.59 -10.55 -10.54
-10.54 -10.54 -10.53 -10.52 -10.52 -10.52 -10.51 -10.50 -10.49 -10.49
-10.49 -10.47 -10.47 -10.46 -10.45 -10.45 -10.44 -10.43 -10.42 -10.42
-10.42 -10.41 -10.40 -10.40 -10.39 -10.38 -10.38 -10.38 -10.38 -10.37
-10.37 -10.37 -10.36 -10.36 -10.36 -10.36 -10.35 -10.34 -10.34 -10.34
-10.34 -10.33 -10.32 -10.32 -10.31 -10.29 -10.29 -10.28 -10.22 -10.19
-10.17 -10.16 -10.15 -10.15 -10.13 -10.13 -10.12 -10.08 -9.97 -9.95
-9.87 -9.79 -9.79 -9.79 -9.78 -9.50 -9.38 -9.31 -9.29 -9.23
-9.14 -9.11 -9.09 -8.94 -8.93 -8.91 -8.90 -8.88 -8.86 -8.84
-8.83 -8.78 -8.74 -8.72 -8.69 -8.44 -8.36 -8.31 -8.25 -8.01
-8.00 -7.99 -7.80 -7.73 -7.71 -7.71 -7.70 -7.64 -7.64 -7.59
-7.58 -7.54 -7.53 -7.53 -7.49 -7.46 -7.45 -7.42 -7.41 -7.39
-7.38 -7.35 -7.30 -7.28 -7.25 -7.23 -7.22 -7.22 -7.21 -7.20
-7.16 -7.08 -6.92 -6.91 -6.90 -6.82 -6.81 -6.81 -6.77 -6.76
-6.74 -6.68 -6.66 -6.64 -6.61 -6.59 -6.57 -6.56 -6.49 -6.48
-6.48 -6.40 -6.40 -6.39 -6.38 -6.30 -6.23 -6.22 -6.21 -5.96
-5.96 -5.92 -5.87 -2.95 -2.93 -2.91 -2.91 -1.14 -1.09 -1.07
-1.06 -1.05 -1.01 -1.01 -1.00 -0.00 0.02 0.04 0.17 0.17
0.21 0.22 0.24 1.02 1.03 1.05 1.11 1.16 1.18 1.19
1.27 1.30 1.41 1.42 1.50 2.02 2.11 2.11 2.16 2.22
2.22 2.27 2.32 2.59 2.60 2.61 2.79 3.11 3.26 3.36
3.39 3.51 3.52 3.52 3.53 3.54 3.59 3.67 3.70 3.71
3.73 3.78 4.05 5.28 5.36 5.47 5.50 5.54 5.58 5.65
5.75 5.80 5.86 5.88 5.96 5.98 6.16 6.17 6.21 6.22
6.22 6.30 6.40 6.71 6.75 6.78 6.93 6.93 7.14 7.22
7.24 7.35 7.42 7.50 7.52 7.54 7.61 7.64 7.69 7.73
7.76 7.81 7.82 7.83 7.91 8.01 8.06 8.10 8.14 8.16
8.18 8.18 8.18 8.24 8.25 8.25 8.32 8.32 8.35 8.35
8.36 8.38 8.41 8.41 8.45 8.45 8.48 8.54 8.54 8.59
8.60 10.03 10.40 13.66 13.70 14.27 14.65 15.13 15.24 15.76
15.78 15.91 16.31 17.21 17.30 17.44 17.71 18.96 19.16 20.63
21.06 22.14 22.17 22.23 22.33 22.70 23.19 23.51 24.48 24.53
24.72 25.16 26.41 26.46 26.51 26.52 26.63 26.68 26.79 26.80
28.25 28.30 28.39 28.40 28.43 28.46 28.56 28.59 28.70 28.79
28.86 29.50 29.52 29.56 29.59 29.62 29.64 29.80 29.90 29.97
30.08 30.09 30.31 30.35 30.37 30.50 30.60 30.61 30.62 30.67
30.71 30.73 30.76 30.79 30.80 30.81 30.85 30.88 30.90 30.95
31.00 31.09 31.18 31.21 31.27 31.29 31.39 31.42 31.45 31.49
31.53 31.59 31.59 31.74 31.79 31.81 31.88 31.95 31.96 31.99
32.01 32.03 32.03 32.05 32.08 32.12 32.22 32.24 32.24 32.30
32.36 32.43 32.44 32.58 32.61 32.64 32.87 33.13 33.28 33.32
33.32 33.32 33.34 33.41 33.45 33.60 33.61 33.72 33.87 33.87
33.91 33.96 33.97 33.99 34.01 34.04 34.11 34.16 34.23 34.24
34.25 34.27 34.29 34.31 34.36 34.40 34.47 34.47 34.48 34.53
34.55 34.57 34.62 34.67 34.69 34.74 34.81 35.44 35.44 35.48
35.65 35.66 35.73 35.92 35.95 36.05 36.23 36.39 36.61 36.71
36.82 36.95 37.57 37.66 38.64 39.18 39.21 39.38 39.68 39.81
40.82 41.10 41.36 42.12 43.23 43.32 43.67 43.79 44.02 44.14
44.31 44.64 44.67 44.70 44.71 45.03 45.32 45.94 45.99 46.06
46.06 46.17 46.28 46.44 46.64 46.69 46.81 46.85 46.89 46.94
47.05 47.18 47.42 47.59 47.64 47.74 47.78 47.83 47.89 48.06
48.09 48.15 48.26 48.28 48.28 48.36 48.45 48.46 48.54 48.60
48.65 48.66 48.67 48.68 48.78 48.84 48.84 48.91 48.95 48.96
49.02 49.10 49.13 49.17 49.28 49.45 49.49 49.60 49.63 49.71
49.74 49.86 49.88 49.96 50.10 50.28 50.32 50.36 50.47 50.49
50.59 50.74 50.76 50.91 50.93 51.02 51.10 51.16 51.20 51.32
51.44 51.58 51.70 51.81 51.91 51.92 52.03 52.05 52.05 52.21
52.37 52.38 52.44 52.48 52.50 52.54 52.59 52.66 52.91 53.00
53.32 53.35 53.69 54.24 55.07 55.42 57.44 57.45 57.73 57.96
58.09 58.39 58.41 58.73 59.27 60.26 60.28 60.30 60.64 60.64
61.12 61.35 61.48 61.61 61.72 61.79 62.07 62.29 62.56 62.65
63.02 63.13 63.90 63.92 64.19 65.46 65.84 67.91 68.74 99.61
99.67 99.70 99.75 100.10 100.11 100.40 100.54 100.56 100.79 101.19
101.23 103.73 103.88 104.02 104.02 104.32 104.38 104.43 104.48 104.71
104.83 104.85 104.88 104.90 105.06 105.07 105.50 105.97 105.99 106.02
106.09 106.13 106.22 106.66 106.85 106.93 106.99 107.15 107.46 107.55
107.61 107.62 107.62 107.65 107.77 108.48 108.70 108.71 108.77 108.98
109.10 109.30 109.39 109.49 109.65 109.67 109.75 109.85 109.94 109.97
110.19 112.80 112.94 113.72 113.75 114.68 116.00 116.22 116.39 116.62
116.65 116.77 116.78 117.15 117.19 117.25 117.33 117.70 118.10 118.11
118.17 118.23 118.47 118.48 118.55 118.69 118.91 119.11 119.26 119.63
119.85 119.99 120.05 120.10 120.13 120.72 121.01 121.07 121.57 121.60
121.64 121.80 121.87 121.95 122.35 122.42 122.59 122.86 122.87 122.96
123.00 123.23 123.28 123.38 123.43 123.51 123.54 123.56 123.62 123.66
123.70 123.73 123.80 123.83 123.89 123.93 124.18 124.23 124.26 124.31
124.52 124.63 124.95 125.02 125.08 125.15 125.40 125.54 125.56 125.64
125.67 125.78 125.78 125.86 125.98 126.09 126.35 126.36 126.50 126.54
127.08 127.15 127.36 127.57
5 1 -23.42 -22.94 -22.92 -22.89 -22.76 -22.76 -22.56 -22.55 -22.54 -22.54
-22.50 -22.50 -22.47 -22.44 -22.39 -22.39 -22.38 -22.37 -22.35 -22.33
-22.31 -22.30 -22.28 -22.28 -22.28 -22.23 -22.22 -22.22 -22.22 -22.21
-22.17 -22.16 -11.77 -11.55 -11.50 -11.48 -11.48 -11.47 -11.45 -11.44
-11.43 -11.43 -11.42 -11.41 -11.41 -11.39 -11.38 -11.36 -11.36 -11.35
-11.31 -11.27 -11.27 -11.26 -11.26 -11.25 -11.24 -11.24 -11.24 -11.23
-11.21 -11.21 -11.21 -11.20 -11.19 -11.19 -11.18 -11.17 -11.17 -11.17
-11.15 -11.13 -11.13 -11.12 -11.12 -11.11 -11.11 -11.11 -11.11 -11.10
-11.09 -11.09 -11.07 -11.07 -11.07 -11.06 -11.06 -11.05 -11.03 -11.03
-11.03 -11.02 -11.01 -11.00 -11.00 -11.00 -10.99 -10.98 -10.95 -10.95
-10.92 -10.92 -10.91 -10.90 -10.90 -10.89 -10.89 -10.85 -10.84 -10.82
-10.79 -10.76 -10.76 -10.73 -10.71 -10.71 -10.70 -10.69 -10.68 -10.66
-10.66 -10.63 -10.62 -10.61 -10.61 -10.60 -10.59 -10.58 -10.56 -10.56
-10.55 -10.54 -10.53 -10.52 -10.52 -10.52 -10.51 -10.50 -10.50 -10.49
-10.48 -10.48 -10.48 -10.48 -10.47 -10.47 -10.46 -10.45 -10.45 -10.44
-10.43 -10.43 -10.42 -10.41 -10.41 -10.41 -10.41 -10.40 -10.39 -10.39
-10.38 -10.37 -10.37 -10.36 -10.36 -10.35 -10.35 -10.35 -10.34 -10.34
-10.34 -10.33 -10.33 -10.33 -10.32 -10.31 -10.30 -10.27 -10.26 -10.25
-10.23 -10.22 -10.21 -10.20 -10.18 -10.18 -10.17 -9.89 -9.68 -9.67
-9.66 -9.65 -9.61 -9.60 -9.54 -9.45 -9.42 -9.38 -9.37 -9.35
-9.32 -9.25 -9.24 -9.22 -9.20 -9.05 -8.91 -8.74 -8.67 -8.67
-8.49 -8.49 -8.40 -8.39 -8.37 -8.36 -8.28 -8.25 -8.23 -8.22
-8.21 -8.13 -8.10 -8.09 -8.09 -8.06 -8.00 -7.93 -7.91 -7.82
-7.76 -7.67 -7.66 -7.58 -7.57 -7.49 -7.39 -7.38 -7.37 -7.29
-7.21 -7.13 -7.11 -7.10 -7.06 -7.05 -7.02 -7.02 -7.00 -6.99
-6.98 -6.93 -6.89 -6.88 -6.88 -6.86 -6.86 -6.84 -6.84 -6.83
-6.83 -6.70 -6.66 -6.64 -6.64 -6.62 -6.49 -6.45 -6.42 -6.41
-6.40 -6.40 -6.40 -6.39 -6.39 -6.31 -6.30 -6.30 -6.28 -6.17
-6.10 -5.96 -5.91 -3.58 -3.55 -1.49 -1.47 -1.40 -1.39 -1.29
-1.27 -1.25 -1.24 -0.57 -0.43 -0.34 -0.22 -0.22 -0.17 -0.17
-0.14 -0.14 -0.01 0.65 0.77 0.83 0.91 1.35 1.37 1.38
1.49 1.51 1.51 1.54 1.68 2.39 2.49 2.57 2.61 2.64
2.67 2.72 2.73 2.74 2.75 2.76 2.79 2.81 2.98 2.98
3.00 3.02 3.04 3.12 3.27 3.66 3.84 4.19 4.34 4.36
4.42 4.48 4.51 4.53 4.56 4.71 4.74 4.83 4.96 4.97
4.97 4.97 5.08 6.30 6.31 6.33 6.50 6.52 6.56 6.59
6.73 6.88 6.91 6.93 6.95 7.02 7.02 7.07 7.10 7.15
7.16 7.21 7.21 7.24 7.29 7.30 7.31 7.34 7.47 7.49
7.53 7.53 7.59 7.85 7.85 7.91 7.93 8.05 8.06 8.07
8.11 8.19 8.22 8.27 8.28 8.35 8.40 8.41 8.43 8.46
8.47 8.50 8.52 8.55 8.56 8.58 8.62 8.63 8.64 8.76
8.80 9.46 10.42 10.92 12.93 13.65 14.01 15.29 15.55 15.56
15.96 16.34 16.40 16.65 18.49 21.92 21.98 22.12 22.35 22.61
22.66 22.68 23.02 23.06 23.09 23.11 23.17 23.84 24.31 24.31
24.43 24.47 24.63 24.99 25.14 25.36 26.34 26.40 26.42 26.87
28.13 28.30 28.42 28.42 28.64 28.74 28.78 28.87 28.88 28.94
29.05 29.23 29.28 29.29 29.31 29.40 29.44 29.52 29.54 29.59
29.60 29.92 30.08 30.26 30.27 30.35 30.40 30.46 30.54 30.55
30.69 30.75 30.76 30.83 30.85 30.86 30.90 30.91 30.92 30.93
30.97 30.98 31.08 31.08 31.08 31.09 31.13 31.13 31.22 31.27
31.31 31.32 31.33 31.33 31.36 31.37 31.44 31.59 31.66 31.72
31.75 31.75 31.80 31.80 31.81 32.07 32.17 32.39 32.60 32.66
32.79 32.86 32.87 33.04 33.06 33.18 33.20 33.20 33.21 33.27
33.29 33.31 33.33 33.37 33.38 33.38 33.40 33.40 33.46 33.48
33.54 33.55 33.63 33.66 33.98 34.08 34.09 34.09 34.10 34.12
34.19 34.24 34.26 34.32 34.37 34.38 34.42 34.47 34.49 34.56
34.60 34.73 34.86 35.07 35.13 35.39 35.45 35.59 35.63 35.66
35.79 35.86 36.02 36.18 36.19 36.46 36.76 36.96 36.96 37.26
37.40 37.99 38.07 38.10 38.59 38.74 38.81 39.07 40.66 40.68
40.74 40.81 43.00 43.22 43.47 43.56 43.96 44.23 44.62 44.72
44.82 44.95 45.10 45.13 45.31 45.39 45.60 45.66 45.77 45.80
45.83 45.88 45.94 46.07 46.27 46.28 46.48 46.54 46.57 46.78
46.85 46.92 46.92 46.96 47.06 47.20 47.27 47.28 47.29 47.44
47.52 47.56 47.59 47.63 47.68 47.79 47.81 47.92 48.14 48.15
48.23 48.56 48.72 48.90 48.90 49.20 49.23 49.30 49.40 49.43
49.72 49.76 49.78 49.84 49.86 49.88 49.90 50.06 50.11 50.15
50.22 50.24 50.26 50.40 50.41 50.42 50.48 50.49 50.53 50.56
50.57 50.68 50.68 50.76 50.92 50.95 50.97 50.98 51.20 51.36
51.48 51.55 51.56 51.60 51.61 51.69 51.82 51.89 52.01 52.05
52.09 52.17 52.17 52.29 52.35 52.54 52.58 52.92 53.01 53.56
53.75 53.77 53.93 54.47 54.88 55.35 55.36 55.51 56.57 56.91
57.00 57.14 57.58 57.83 57.95 57.95 58.65 59.17 59.48 59.57
60.39 60.83 61.12 61.35 61.46 61.76 62.09 63.90 64.05 64.12
64.27 64.67 65.09 65.47 65.66 66.28 66.47 67.57 68.76 98.46
98.54 98.69 99.27 99.35 99.57 103.26 103.52 103.54 103.57 104.09
104.11 104.29 104.35 104.71 104.77 104.90 104.99 105.03 105.11 105.23
105.30 105.30 105.44 105.51 105.52 105.55 105.62 105.63 105.63 105.72
105.83 105.90 105.97 106.08 106.13 106.13 106.34 106.48 106.54 106.67
106.89 107.13 107.13 107.47 108.13 108.18 108.37 108.42 108.44 108.65
108.80 108.96 109.15 109.17 109.19 109.84 110.17 110.33 110.39 110.43
110.51 113.19 113.42 113.56 113.80 113.94 114.25 114.53 114.62 115.23
115.69 116.30 116.41 116.72 117.40 117.49 117.52 117.64 117.74 117.93
118.14 118.40 118.44 118.74 119.22 119.27 119.57 119.65 119.76 119.93
120.04 120.28 120.30 120.45 120.81 120.91 120.92 121.16 121.24 121.26
121.33 121.43 121.46 121.56 121.72 121.88 122.36 122.38 122.59 122.66
122.84 122.86 122.87 123.27 123.37 123.42 123.53 123.58 123.78 123.84
123.93 124.08 124.20 124.31 124.39 124.39 124.65 124.65 124.67 124.71
124.76 124.82 124.83 125.04 125.11 125.24 125.30 125.49 125.58 125.60
125.63 125.70 125.80 125.85 125.91 126.14 126.21 126.34 126.43 126.50
126.64 126.90 127.26 127.33
6 1 -23.42 -22.94 -22.93 -22.89 -22.74 -22.71 -22.69 -22.66 -22.49 -22.48
-22.47 -22.46 -22.46 -22.45 -22.42 -22.38 -22.34 -22.34 -22.33 -22.32
-22.31 -22.30 -22.30 -22.29 -22.27 -22.26 -22.25 -22.23 -22.22 -22.20
-22.18 -22.17 -11.76 -11.49 -11.48 -11.45 -11.44 -11.43 -11.43 -11.43
-11.41 -11.39 -11.39 -11.39 -11.38 -11.36 -11.36 -11.36 -11.34 -11.33
-11.33 -11.32 -11.32 -11.31 -11.31 -11.31 -11.30 -11.29 -11.28 -11.28
-11.25 -11.24 -11.23 -11.23 -11.23 -11.22 -11.22 -11.21 -11.21 -11.20
-11.20 -11.20 -11.18 -11.18 -11.17 -11.17 -11.16 -11.13 -11.13 -11.13
-11.11 -11.09 -11.07 -11.07 -11.06 -11.05 -11.05 -11.03 -11.02 -11.00
-11.00 -10.98 -10.98 -10.97 -10.97 -10.97 -10.96 -10.95 -10.94 -10.93
-10.90 -10.89 -10.88 -10.88 -10.87 -10.84 -10.83 -10.82 -10.79 -10.79
-10.76 -10.75 -10.74 -10.74 -10.70 -10.70 -10.68 -10.68 -10.67 -10.67
-10.65 -10.64 -10.64 -10.62 -10.61 -10.60 -10.59 -10.59 -10.55 -10.54
-10.54 -10.54 -10.53 -10.52 -10.52 -10.52 -10.51 -10.50 -10.49 -10.49
-10.49 -10.47 -10.47 -10.46 -10.45 -10.45 -10.44 -10.43 -10.42 -10.42
-10.42 -10.41 -10.40 -10.40 -10.39 -10.38 -10.38 -10.38 -10.38 -10.37
-10.37 -10.37 -10.36 -10.36 -10.36 -10.36 -10.35 -10.34 -10.34 -10.34
-10.34 -10.33 -10.32 -10.32 -10.31 -10.29 -10.29 -10.28 -10.22 -10.19
-10.17 -10.16 -10.15 -10.15 -10.13 -10.13 -10.12 -10.08 -9.97 -9.95
-9.87 -9.79 -9.79 -9.79 -9.78 -9.50 -9.38 -9.31 -9.29 -9.23
-9.14 -9.11 -9.09 -8.94 -8.93 -8.91 -8.90 -8.88 -8.86 -8.84
-8.83 -8.78 -8.74 -8.72 -8.69 -8.44 -8.36 -8.31 -8.25 -8.01
-8.00 -7.99 -7.80 -7.73 -7.71 -7.71 -7.70 -7.64 -7.64 -7.59
-7.58 -7.54 -7.53 -7.53 -7.49 -7.46 -7.45 -7.42 -7.41 -7.39
-7.38 -7.35 -7.30 -7.28 -7.25 -7.23 -7.22 -7.22 -7.21 -7.20
-7.16 -7.08 -6.92 -6.91 -6.90 -6.82 -6.81 -6.81 -6.77 -6.76
-6.74 -6.68 -6.66 -6.64 -6.61 -6.59 -6.57 -6.56 -6.49 -6.48
-6.48 -6.40 -6.40 -6.39 -6.38 -6.30 -6.23 -6.22 -6.21 -5.96
-5.96 -5.92 -5.87 -2.95 -2.93 -2.91 -2.91 -1.14 -1.09 -1.07
-1.06 -1.05 -1.01 -1.01 -1.00 -0.00 0.02 0.04 0.17 0.17
0.21 0.22 0.24 1.02 1.03 1.05 1.11 1.16 1.18 1.19
1.27 1.30 1.41 1.42 1.50 2.02 2.11 2.11 2.16 2.22
2.22 2.27 2.32 2.59 2.60 2.61 2.79 3.11 3.26 3.36
3.39 3.51 3.52 3.52 3.53 3.54 3.59 3.67 3.70 3.71
3.73 3.78 4.05 5.28 5.36 5.47 5.50 5.54 5.58 5.65
5.75 5.80 5.86 5.88 5.96 5.98 6.16 6.17 6.21 6.22
6.22 6.30 6.40 6.71 6.75 6.78 6.93 6.93 7.14 7.22
7.24 7.35 7.42 7.50 7.52 7.54 7.61 7.64 7.69 7.73
7.76 7.81 7.82 7.83 7.91 8.01 8.06 8.10 8.14 8.16
8.18 8.18 8.18 8.24 8.25 8.25 8.32 8.32 8.35 8.35
8.36 8.38 8.41 8.41 8.45 8.45 8.48 8.54 8.54 8.59
8.60 10.03 10.40 13.66 13.70 14.27 14.65 15.13 15.24 15.76
15.78 15.91 16.31 17.21 17.30 17.44 17.71 18.96 19.16 20.63
21.06 22.14 22.17 22.23 22.33 22.70 23.19 23.51 24.48 24.53
24.72 25.16 26.41 26.46 26.51 26.52 26.63 26.68 26.79 26.80
28.25 28.30 28.39 28.40 28.43 28.46 28.56 28.59 28.70 28.79
28.86 29.50 29.52 29.56 29.59 29.62 29.64 29.80 29.90 29.97
30.08 30.09 30.31 30.35 30.37 30.50 30.60 30.61 30.62 30.67
30.71 30.73 30.76 30.79 30.80 30.81 30.85 30.88 30.90 30.95
31.00 31.09 31.18 31.21 31.27 31.29 31.39 31.42 31.45 31.49
31.53 31.59 31.59 31.74 31.79 31.81 31.88 31.95 31.96 31.99
32.01 32.03 32.03 32.05 32.08 32.12 32.22 32.24 32.24 32.30
32.36 32.43 32.44 32.58 32.61 32.64 32.87 33.13 33.28 33.32
33.32 33.32 33.34 33.41 33.45 33.60 33.61 33.72 33.87 33.87
33.91 33.96 33.97 33.99 34.01 34.04 34.11 34.16 34.23 34.24
34.25 34.27 34.29 34.31 34.36 34.40 34.47 34.47 34.48 34.53
34.55 34.57 34.62 34.67 34.69 34.74 34.81 35.44 35.44 35.48
35.65 35.66 35.73 35.92 35.95 36.05 36.23 36.39 36.61 36.71
36.82 36.95 37.57 37.66 38.64 39.18 39.21 39.38 39.68 39.81
40.82 41.10 41.36 42.12 43.23 43.32 43.67 43.79 44.02 44.14
44.31 44.64 44.67 44.70 44.71 45.03 45.32 45.94 45.99 46.06
46.06 46.17 46.28 46.44 46.64 46.69 46.81 46.85 46.89 46.94
47.05 47.18 47.42 47.59 47.64 47.74 47.78 47.83 47.89 48.06
48.09 48.15 48.26 48.28 48.28 48.36 48.45 48.46 48.54 48.60
48.65 48.66 48.67 48.68 48.78 48.84 48.84 48.91 48.95 48.96
49.02 49.10 49.13 49.17 49.28 49.45 49.49 49.60 49.63 49.71
49.74 49.86 49.88 49.96 50.10 50.28 50.32 50.36 50.47 50.49
50.59 50.74 50.76 50.91 50.93 51.02 51.10 51.16 51.20 51.32
51.44 51.58 51.70 51.81 51.91 51.92 52.03 52.05 52.05 52.21
52.37 52.38 52.44 52.48 52.50 52.54 52.59 52.66 52.91 53.00
53.32 53.35 53.69 54.24 55.07 55.42 57.44 57.45 57.73 57.96
58.09 58.39 58.41 58.73 59.27 60.26 60.28 60.30 60.64 60.64
61.12 61.35 61.48 61.61 61.72 61.79 62.07 62.29 62.56 62.65
63.02 63.13 63.90 63.92 64.19 65.46 65.84 67.91 68.74 99.61
99.67 99.70 99.75 100.10 100.11 100.40 100.54 100.56 100.79 101.19
101.23 103.73 103.88 104.02 104.02 104.32 104.38 104.43 104.48 104.71
104.83 104.85 104.88 104.90 105.06 105.07 105.50 105.97 105.99 106.02
106.09 106.13 106.22 106.66 106.85 106.93 106.99 107.15 107.46 107.55
107.61 107.62 107.62 107.65 107.77 108.48 108.70 108.71 108.77 108.98
109.10 109.30 109.39 109.49 109.65 109.67 109.75 109.85 109.94 109.97
110.19 112.80 112.94 113.72 113.75 114.68 116.00 116.22 116.39 116.62
116.65 116.77 116.78 117.15 117.19 117.25 117.33 117.70 118.10 118.11
118.17 118.23 118.47 118.48 118.55 118.69 118.91 119.11 119.26 119.63
119.85 119.99 120.05 120.10 120.13 120.72 121.01 121.07 121.57 121.60
121.64 121.80 121.87 121.95 122.35 122.42 122.59 122.86 122.87 122.96
123.00 123.23 123.28 123.38 123.43 123.51 123.54 123.56 123.62 123.66
123.70 123.73 123.80 123.83 123.89 123.93 124.18 124.23 124.26 124.31
124.52 124.63 124.95 125.02 125.08 125.15 125.40 125.54 125.56 125.64
125.67 125.78 125.78 125.86 125.98 126.09 126.35 126.36 126.49 126.54
127.08 127.15 127.36 127.57
7 1 -23.41 -22.92 -22.92 -22.92 -22.71 -22.70 -22.70 -22.61 -22.54 -22.54
-22.49 -22.48 -22.47 -22.47 -22.37 -22.35 -22.33 -22.33 -22.31 -22.30
-22.30 -22.30 -22.27 -22.26 -22.26 -22.26 -22.25 -22.24 -22.24 -22.22
-22.22 -22.19 -11.76 -11.48 -11.48 -11.45 -11.45 -11.44 -11.44 -11.40
-11.40 -11.40 -11.38 -11.38 -11.38 -11.38 -11.37 -11.36 -11.36 -11.36
-11.35 -11.34 -11.34 -11.33 -11.31 -11.30 -11.30 -11.30 -11.28 -11.28
-11.27 -11.23 -11.22 -11.22 -11.20 -11.20 -11.19 -11.18 -11.17 -11.16
-11.16 -11.16 -11.15 -11.14 -11.14 -11.13 -11.12 -11.12 -11.11 -11.11
-11.11 -11.10 -11.09 -11.08 -11.08 -11.07 -11.05 -11.03 -11.03 -11.03
-11.02 -11.02 -11.01 -11.01 -11.01 -11.00 -11.00 -11.00 -10.96 -10.96
-10.95 -10.89 -10.88 -10.88 -10.83 -10.83 -10.80 -10.80 -10.78 -10.77
-10.77 -10.77 -10.76 -10.74 -10.71 -10.71 -10.69 -10.69 -10.69 -10.68
-10.64 -10.64 -10.62 -10.62 -10.59 -10.59 -10.59 -10.58 -10.55 -10.55
-10.55 -10.55 -10.52 -10.52 -10.52 -10.52 -10.51 -10.49 -10.49 -10.48
-10.47 -10.47 -10.47 -10.46 -10.46 -10.46 -10.46 -10.45 -10.45 -10.44
-10.42 -10.42 -10.42 -10.41 -10.40 -10.40 -10.40 -10.39 -10.39 -10.39
-10.38 -10.38 -10.37 -10.36 -10.36 -10.35 -10.34 -10.34 -10.34 -10.33
-10.32 -10.31 -10.29 -10.28 -10.28 -10.28 -10.26 -10.26 -10.19 -10.18
-10.18 -10.17 -10.17 -10.14 -10.14 -10.13 -10.13 -10.08 -9.88 -9.88
-9.84 -9.76 -9.74 -9.74 -9.74 -9.62 -9.45 -9.41 -9.41 -9.19
-9.13 -9.13 -9.04 -8.92 -8.92 -8.92 -8.87 -8.85 -8.80 -8.78
-8.74 -8.74 -8.73 -8.73 -8.72 -8.50 -8.45 -8.45 -8.36 -8.07
-8.04 -8.04 -7.80 -7.80 -7.80 -7.79 -7.76 -7.76 -7.73 -7.72
-7.58 -7.57 -7.45 -7.43 -7.43 -7.40 -7.40 -7.36 -7.36 -7.27
-7.25 -7.25 -7.23 -7.18 -7.18 -7.18 -7.18 -7.18 -7.12 -7.12
-7.07 -7.03 -6.99 -6.99 -6.94 -6.93 -6.90 -6.90 -6.87 -6.73
-6.72 -6.69 -6.69 -6.63 -6.63 -6.60 -6.56 -6.50 -6.50 -6.46
-6.45 -6.43 -6.43 -6.41 -6.40 -6.39 -6.35 -6.35 -6.31 -5.85
-5.85 -5.80 -5.76 -2.89 -2.88 -2.86 -2.86 -1.24 -1.18 -1.18
-1.12 -1.12 -1.08 -1.08 -1.05 0.09 0.09 0.13 0.21 0.26
0.26 0.28 0.29 1.00 1.00 1.11 1.15 1.21 1.21 1.27
1.31 1.36 1.50 1.59 1.59 1.94 1.94 2.04 2.06 2.11
2.14 2.14 2.19 2.55 2.55 2.58 2.70 3.29 3.29 3.30
3.30 3.39 3.39 3.45 3.66 3.71 3.74 3.74 3.80 3.85
3.85 3.95 4.12 4.87 5.04 5.05 5.05 5.41 5.48 5.48
5.67 5.76 5.90 5.96 5.96 6.08 6.17 6.21 6.21 6.23
6.28 6.38 6.38 6.41 6.45 6.45 6.57 6.58 6.96 7.33
7.33 7.48 7.49 7.51 7.51 7.62 7.62 7.72 7.75 7.75
7.77 7.78 7.84 7.87 8.02 8.02 8.09 8.10 8.14 8.14
8.17 8.20 8.20 8.22 8.23 8.25 8.39 8.39 8.52 8.54
8.54 8.60 8.60 8.61 8.62 8.66 8.67 8.80 8.80 8.84
8.96 10.09 10.35 13.92 13.92 14.87 14.87 14.93 15.96 16.26
16.26 16.26 16.75 17.38 17.38 17.71 18.23 18.76 19.64 20.82
20.82 22.75 22.75 22.83 22.89 23.14 23.18 23.21 23.21 23.34
23.34 23.36 23.58 23.99 23.99 24.16 24.41 24.93 24.93 25.90
27.54 28.11 28.18 28.18 28.18 28.34 28.34 28.57 28.75 28.77
29.05 29.05 29.21 29.21 29.39 29.94 30.00 30.00 30.11 30.18
30.23 30.23 30.27 30.28 30.28 30.28 30.37 30.38 30.51 30.60
30.60 30.73 30.76 30.87 30.87 30.89 31.00 31.04 31.11 31.11
31.40 31.41 31.46 31.54 31.54 31.78 31.78 31.83 31.84 31.97
31.97 32.05 32.13 32.18 32.24 32.25 32.25 32.26 32.27 32.27
32.28 32.30 32.38 32.38 32.38 32.46 32.52 32.52 32.56 32.56
32.59 32.68 32.68 32.68 32.69 32.81 32.93 33.08 33.08 33.29
33.30 33.30 33.30 33.31 33.48 33.53 33.54 33.54 33.55 33.62
33.62 33.67 33.70 33.80 33.80 33.85 33.85 33.91 33.99 33.99
34.04 34.04 34.14 34.17 34.24 34.24 34.37 34.38 34.48 34.62
34.62 34.69 34.78 34.81 34.84 35.17 35.17 35.31 35.31 35.42
35.43 35.50 35.52 35.69 35.69 36.48 36.48 36.61 36.78 37.06
37.06 37.18 38.11 38.27 39.38 39.38 40.67 40.77 41.05 41.05
41.43 41.83 41.83 42.68 43.11 43.11 43.54 43.77 43.86 44.07
44.07 44.54 44.54 44.64 44.82 45.20 45.64 45.64 45.66 45.82
45.82 46.00 46.00 46.23 46.37 46.37 46.37 46.37 46.44 46.52
46.58 46.63 46.63 46.64 47.13 47.13 47.20 47.25 47.46 47.46
47.62 47.72 47.89 47.89 48.07 48.10 48.14 48.18 48.18 48.21
48.30 48.39 48.39 48.48 48.48 48.67 48.70 48.94 48.98 48.98
49.09 49.26 49.29 49.29 49.38 49.57 49.60 49.61 49.62 49.78
50.05 50.13 50.25 50.25 50.33 50.33 50.39 50.50 50.56 50.56
50.58 50.65 50.67 50.67 50.84 50.93 50.97 50.97 51.42 51.42
51.52 51.53 51.53 51.65 51.65 51.86 51.93 51.95 52.01 52.01
52.47 52.59 52.88 52.88 53.03 53.05 53.27 53.27 53.46 53.54
53.54 53.73 54.61 54.61 54.87 55.59 56.62 56.95 56.95 57.21
57.21 57.21 57.73 58.00 58.74 59.27 59.54 59.54 60.31 60.31
60.59 61.01 61.96 61.96 62.32 62.32 62.45 62.98 63.23 63.23
63.26 65.18 65.49 65.49 65.50 65.96 65.96 68.00 68.66 99.21
99.32 99.32 99.72 100.37 100.40 100.40 100.49 100.88 100.88 101.13
101.40 103.67 103.74 103.74 103.91 103.99 103.99 104.07 104.13 104.20
104.30 104.34 104.34 104.76 104.76 105.18 105.26 105.81 105.81 105.90
105.94 106.06 106.06 106.67 107.39 107.98 108.02 108.08 108.08 108.20
108.22 108.24 108.24 108.32 108.32 108.33 108.57 108.57 108.65 108.71
108.74 108.87 108.87 108.96 109.05 109.37 109.37 109.38 109.63 109.73
109.73 113.45 113.55 114.29 114.44 114.44 115.38 115.38 115.76 115.76
115.82 115.87 116.16 116.62 116.73 117.12 117.12 117.34 117.34 117.37
117.86 118.33 118.69 118.69 118.78 119.02 119.03 119.41 119.41 119.59
120.39 120.39 120.41 120.75 120.93 120.93 121.27 121.65 121.73 121.73
121.76 121.76 121.99 122.00 122.23 122.27 122.36 122.52 122.52 122.56
122.62 123.03 123.10 123.14 123.30 123.30 123.38 123.38 123.46 123.72
123.74 123.74 124.03 124.03 124.17 124.45 124.45 124.46 124.60 124.60
124.62 124.62 124.86 125.00 125.00 125.31 125.38 125.55 125.58 125.59
125.63 125.63 125.97 126.06 126.07 126.07 126.34 126.35 126.48 126.54
126.92 126.92 127.09 127.31
8 1 -23.41 -22.93 -22.92 -22.92 -22.70 -22.70 -22.66 -22.63 -22.62 -22.62
-22.59 -22.44 -22.35 -22.35 -22.34 -22.34 -22.33 -22.33 -22.32 -22.31
-22.31 -22.30 -22.29 -22.27 -22.25 -22.25 -22.25 -22.25 -22.25 -22.23
-22.22 -22.22 -11.75 -11.45 -11.45 -11.42 -11.42 -11.42 -11.42 -11.40
-11.39 -11.38 -11.38 -11.37 -11.37 -11.37 -11.35 -11.35 -11.34 -11.34
-11.33 -11.33 -11.33 -11.32 -11.31 -11.31 -11.30 -11.30 -11.30 -11.30
-11.29 -11.29 -11.27 -11.27 -11.25 -11.25 -11.25 -11.24 -11.22 -11.22
-11.22 -11.21 -11.21 -11.20 -11.19 -11.18 -11.17 -11.17 -11.15 -11.15
-11.05 -11.04 -11.04 -11.00 -11.00 -11.00 -11.00 -10.99 -10.98 -10.98
-10.97 -10.95 -10.95 -10.94 -10.93 -10.93 -10.92 -10.91 -10.89 -10.89
-10.89 -10.89 -10.88 -10.86 -10.86 -10.81 -10.81 -10.81 -10.79 -10.79
-10.79 -10.78 -10.78 -10.76 -10.76 -10.76 -10.75 -10.75 -10.74 -10.74
-10.73 -10.73 -10.71 -10.71 -10.71 -10.68 -10.68 -10.64 -10.54 -10.54
-10.54 -10.54 -10.54 -10.51 -10.51 -10.50 -10.50 -10.50 -10.48 -10.48
-10.46 -10.45 -10.45 -10.45 -10.45 -10.44 -10.43 -10.42 -10.42 -10.42
-10.39 -10.39 -10.39 -10.38 -10.37 -10.37 -10.36 -10.36 -10.36 -10.36
-10.36 -10.35 -10.35 -10.34 -10.34 -10.34 -10.34 -10.33 -10.33 -10.32
-10.31 -10.29 -10.29 -10.29 -10.29 -10.27 -10.27 -10.27 -10.27 -10.25
-10.25 -10.25 -10.24 -10.23 -10.21 -10.21 -10.21 -9.92 -9.64 -9.58
-9.58 -9.57 -9.51 -9.51 -9.42 -9.35 -9.34 -9.32 -9.32 -9.31
-9.31 -9.30 -9.30 -9.30 -9.30 -9.28 -9.24 -9.24 -9.24 -9.23
-9.23 -8.44 -8.44 -8.44 -8.13 -8.13 -8.13 -8.10 -8.06 -8.03
-7.97 -7.88 -7.85 -7.85 -7.70 -7.68 -7.68 -7.64 -7.58 -7.58
-7.58 -7.54 -7.54 -7.54 -7.47 -7.47 -7.47 -7.45 -7.44 -7.44
-7.42 -7.41 -7.41 -7.30 -7.30 -7.24 -7.24 -7.12 -7.11 -7.11
-7.09 -7.06 -7.05 -7.03 -7.03 -7.02 -7.02 -7.00 -6.99 -6.99
-6.99 -6.89 -6.89 -6.85 -6.84 -6.84 -6.81 -6.41 -6.33 -6.33
-6.18 -6.12 -6.12 -6.11 -6.10 -6.06 -6.06 -6.00 -6.00 -5.93
-5.93 -5.93 -5.93 -2.49 -2.46 -2.46 -2.45 -2.44 -2.41 -2.41
-2.41 0.28 0.28 0.28 0.33 0.35 0.35 0.37 0.40 0.51
0.55 0.55 0.58 0.60 0.60 0.62 0.62 0.65 0.65 0.66
0.66 0.72 0.72 0.75 0.94 2.50 2.51 2.51 2.59 2.69
2.69 2.71 2.79 2.79 2.82 2.88 2.95 2.96 2.97 2.98
2.98 2.98 3.04 3.04 3.08 3.09 3.09 3.09 3.49 4.62
4.63 4.63 4.71 4.88 4.88 4.92 4.98 5.47 5.53 5.61
5.76 5.78 5.78 5.86 5.86 5.99 6.01 6.01 6.04 6.19
6.24 6.28 6.34 6.35 6.35 6.39 6.39 6.39 6.44 6.44
6.59 7.46 7.66 7.66 7.73 7.99 8.03 8.05 8.06 8.06
8.11 8.11 8.14 8.14 8.22 8.22 8.24 8.25 8.29 8.31
8.31 8.33 8.35 8.35 8.38 8.39 8.39 8.39 8.54 8.54
8.56 8.58 8.64 8.66 8.66 8.66 8.78 8.78 8.78 8.78
8.90 9.98 10.33 14.45 14.45 14.83 15.09 15.09 15.44 18.05
18.05 18.09 18.19 18.19 18.23 18.26 18.26 18.26 18.31 18.42
18.51 18.66 18.68 18.68 20.05 20.05 20.24 21.93 21.95 22.93
22.93 23.03 23.55 23.68 23.73 23.73 24.11 24.22 25.16 25.16
27.50 28.54 28.58 28.58 28.67 28.67 28.73 29.07 29.94 30.04
30.04 30.05 30.07 30.26 30.27 30.27 30.31 30.34 30.34 30.53
30.53 30.56 30.58 30.60 30.61 30.64 30.64 30.66 30.73 30.81
30.84 30.84 30.99 31.05 31.29 31.33 31.33 31.35 31.37 31.37
31.41 31.41 31.41 31.56 31.56 31.56 31.63 31.64 31.64 31.67
31.67 31.67 31.71 31.72 31.86 31.87 31.97 31.97 31.98 31.99
32.04 32.05 32.05 32.22 32.33 32.35 32.37 32.37 32.40 32.51
32.55 32.65 32.66 32.66 32.66 32.68 33.11 33.11 33.27 33.27
33.41 33.41 33.47 33.47 33.51 33.51 33.51 33.52 33.66 33.67
33.71 33.71 33.71 33.73 33.75 33.75 34.08 34.27 34.27 34.48
34.54 34.54 34.57 34.61 34.64 34.67 34.73 34.74 34.74 34.85
34.97 34.97 35.10 35.13 35.13 35.18 35.26 35.26 35.26 35.28
35.28 35.36 35.41 35.41 35.52 35.52 35.61 35.61 35.73 38.03
38.03 38.39 40.91 40.97 41.08 41.08 41.30 41.34 41.53 41.53
41.61 41.66 41.66 41.76 41.88 41.90 41.90 41.92 41.92 41.94
42.02 42.37 43.50 43.50 43.69 44.51 44.96 46.08 46.09 46.09
46.37 46.69 46.88 46.95 46.95 46.96 47.10 47.12 47.21 47.21
47.30 47.43 47.43 47.51 47.58 47.61 47.61 47.70 47.70 47.73
47.73 47.77 47.80 47.80 47.83 47.95 47.95 48.06 48.09 48.22
48.26 48.31 48.33 48.34 48.58 48.58 48.76 48.80 48.80 48.81
49.06 49.10 49.10 49.14 49.17 49.29 49.29 49.45 49.47 49.63
49.63 49.74 50.20 50.21 50.49 50.63 50.63 50.81 50.83 50.83
50.90 50.93 50.94 50.94 50.98 50.99 51.16 51.27 51.27 51.52
51.52 51.52 51.57 51.58 51.85 51.85 51.88 52.05 52.20 52.22
52.22 52.22 52.45 52.45 52.50 52.53 52.53 52.70 53.36 53.36
53.83 54.64 54.72 54.76 54.76 55.33 56.17 56.33 56.93 56.93
59.64 60.47 60.83 60.83 60.92 61.00 61.00 61.25 61.44 61.54
61.60 61.60 61.68 61.69 61.69 61.82 61.82 61.89 61.92 62.08
62.41 62.55 63.12 63.12 63.38 65.87 65.87 67.99 68.72 100.49
100.55 100.55 100.69 100.81 100.83 100.83 101.06 101.06 101.14 101.19
101.20 101.21 101.21 101.26 101.29 101.39 101.39 101.55 102.05 102.05
102.17 103.70 103.73 106.76 106.86 106.86 106.89 107.07 107.07 107.25
107.25 107.60 107.71 107.91 107.91 107.94 107.96 108.04 108.07 108.19
108.19 108.27 108.28 108.28 108.35 108.35 108.39 108.39 108.42 108.52
108.59 108.61 108.63 108.63 108.65 108.80 108.80 108.82 109.25 109.25
109.25 113.58 114.74 114.74 115.13 115.34 115.35 115.39 115.39 115.60
115.69 115.71 115.72 115.74 115.94 115.95 116.06 116.11 116.11 116.13
116.13 116.35 117.40 117.67 117.67 119.55 119.76 119.76 120.38 120.61
120.61 120.65 120.91 121.39 121.75 122.09 122.09 122.24 122.30 122.32
122.34 122.40 122.41 122.42 122.42 122.45 122.57 122.59 122.59 122.73
122.73 122.94 122.94 123.27 123.42 123.47 123.47 123.52 123.58 123.58
123.72 123.77 123.77 123.87 123.88 123.90 123.98 124.02 124.02 124.02
124.14 124.19 124.32 124.32 124.34 124.58 124.58 124.61 125.15 125.16
125.71 126.00 126.41 126.42 126.51 126.66 126.66 126.87 127.07 127.16
127.22 127.53 127.55 127.55
siesta: Fermi energy = -3.594131 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 = -6274.447466
siesta: Eions = 70769.615775
siesta: Ena = 5962.261856
siesta: Ekin = 58055.666840
siesta: Enl = -43183.566904
siesta: DEna = -95.409995
siesta: DUscf = 25.002382
siesta: DUext = 0.000000
siesta: Exc = -10047.585994
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -60053.248028
siesta: Etot = -60053.247590
siesta: FreeEng = -60053.262705
siesta: Final energy (eV):
siesta: Band Struct. = -6274.447466
siesta: Kinetic = 58055.666840
siesta: Hartree = 19025.007180
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -10047.585994
siesta: Ion-electron = -89400.374952
siesta: Ion-ion = -37685.960664
siesta: Ekinion = 0.000000
siesta: Total = -60053.247590
siesta: Stress tensor (static) (eV/Ang**3):
siesta: 0.019786 0.000009 0.000008
siesta: 0.000009 0.001255 0.000002
siesta: 0.000008 0.000002 0.001254
siesta: Cell volume = 831.129733 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: -0.00008094 -0.00007921 Ry/Bohr**3
siesta: -0.00743145 -0.00727296 eV/Ang**3
siesta: -11.90663161 -11.65268973 kBar
(Free)E+ p_basis*V_orbitals = -60026.236889
(Free)Eharris+ p_basis*V_orbitals = -60026.237382
Hirshfeld Net Atomic Populations:
Atom # Qatom Species
1 0.330 Zn
2 0.340 Zn
3 0.341 Zn
4 0.340 Zn
5 -0.350 O
6 -0.348 O
7 -0.348 O
8 -0.350 O
9 0.352 Zn
10 0.353 Zn
11 0.341 Zn
12 0.339 Zn
13 -0.348 O
14 -0.322 O
15 -0.350 O
16 -0.348 O
17 0.353 Zn
18 0.339 Zn
19 0.349 Zn
20 0.339 Zn
21 -0.350 O
22 -0.348 O
23 -0.348 O
24 -0.322 O
25 0.339 Zn
26 0.353 Zn
27 0.349 Zn
28 0.340 Zn
29 -0.348 O
30 -0.351 O
31 -0.350 O
32 -0.348 O
33 0.352 Zn
34 0.339 Zn
35 0.341 Zn
36 0.353 Zn
37 -0.348 O
38 -0.350 O
39 -0.322 O
40 -0.348 O
41 0.342 Zn
42 0.353 Zn
43 0.341 Zn
44 0.353 Zn
45 -0.350 O
46 -0.348 O
47 -0.348 O
48 -0.350 O
49 0.339 Zn
50 0.340 Zn
51 0.349 Zn
52 0.353 Zn
53 -0.348 O
54 -0.350 O
55 -0.351 O
56 -0.348 O
57 0.353 Zn
58 0.349 Zn
59 0.353 Zn
60 -0.322 O
61 -0.348 O
62 -0.348 O
63 -0.350 O
64 0.344 Al
Voronoi Net Atomic Populations:
Atom # Qatom Species
1 0.407 Zn
2 0.418 Zn
3 0.419 Zn
4 0.418 Zn
5 -0.430 O
6 -0.426 O
7 -0.426 O
8 -0.431 O
9 0.431 Zn
10 0.429 Zn
11 0.419 Zn
12 0.417 Zn
13 -0.427 O
14 -0.400 O
15 -0.429 O
16 -0.427 O
17 0.431 Zn
18 0.417 Zn
19 0.426 Zn
20 0.417 Zn
21 -0.429 O
22 -0.427 O
23 -0.427 O
24 -0.400 O
25 0.416 Zn
26 0.429 Zn
27 0.426 Zn
28 0.418 Zn
29 -0.426 O
30 -0.431 O
31 -0.430 O
32 -0.426 O
33 0.431 Zn
34 0.417 Zn
35 0.419 Zn
36 0.429 Zn
37 -0.427 O
38 -0.429 O
39 -0.400 O
40 -0.427 O
41 0.422 Zn
42 0.429 Zn
43 0.419 Zn
44 0.429 Zn
45 -0.431 O
46 -0.426 O
47 -0.426 O
48 -0.430 O
49 0.416 Zn
50 0.418 Zn
51 0.426 Zn
52 0.429 Zn
53 -0.426 O
54 -0.430 O
55 -0.431 O
56 -0.426 O
57 0.429 Zn
58 0.426 Zn
59 0.429 Zn
60 -0.400 O
61 -0.427 O
62 -0.427 O
63 -0.429 O
64 0.476 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 = 103 MB
* Maximum dynamic memory allocated : Node 1 = 99 MB
* Maximum dynamic memory allocated : Node 2 = 96 MB
* Maximum dynamic memory allocated : Node 3 = 96 MB
* Maximum dynamic memory allocated : Node 4 = 98 MB
* Maximum dynamic memory allocated : Node 5 = 97 MB
* Maximum dynamic memory allocated : Node 6 = 96 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 23698.242 23698.242 100.00
timer: Setup 1 23.992 23.992 0.10
timer: bands 1 0.011 0.011 0.00
timer: writewave 2 40.776 81.552 0.34
timer: KSV_init 1 0.007 0.007 0.00
timer: IterMD 18 1270.058 22861.050 96.47
timer: hsparse 18 1.415 25.465 0.11
timer: overlap 18 1.404 25.277 0.11
timer: IterSCF 122 173.097 21117.813 89.11
timer: kinefsm 36 0.904 32.545 0.14
timer: nlefsm 36 14.946 538.048 2.27
timer: DHSCF 141 44.524 6277.891 26.49
timer: DHSCF1 1 2.166 2.166 0.01
timer: DHSCF2 18 86.794 1562.286 6.59
timer: REORD 1177 0.002 2.419 0.01
timer: POISON 159 0.314 49.988 0.21
timer: DHSCF3 141 29.424 4148.809 17.51
timer: rhoofd 141 12.952 1826.262 7.71
timer: cellXC 141 2.315 326.346 1.38
timer: vmat 140 12.718 1780.570 7.51
timer: MolMec 36 0.000 0.007 0.00
timer: diagon 122 120.702 14725.620 62.14
timer: c-eigval 976 5.613 5478.250 23.12
timer: c-buildHS 976 0.041 39.677 0.17
timer: cdiag 1969 6.221 12249.823 51.69
timer: cdiag1 1969 0.741 1458.069 6.15
timer: cdiag2 1969 2.341 4609.747 19.45
timer: cdiag3 1969 2.791 5495.681 23.19
timer: cdiag4 1968 0.145 286.142 1.21
timer: c-eigvec 984 6.875 6764.772 28.55
timer: c-buildD 976 2.598 2535.888 10.70
timer: DHSCF4 18 31.281 563.059 2.38
timer: dfscf 18 26.446 476.035 2.01
timer: overfsm 18 0.412 7.415 0.03
timer: pdos 1 554.630 554.630 2.34
timer: optical 1 120.947 120.947 0.51
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 1980.703 1980.703 100.00
elaps: Setup 1 2.063 2.063 0.10
elaps: bands 1 0.001 0.001 0.00
elaps: writewave 2 3.421 6.843 0.35
elaps: KSV_init 1 0.001 0.001 0.00
elaps: IterMD 18 106.147 1910.653 96.46
elaps: hsparse 18 0.142 2.547 0.13
elaps: overlap 18 0.138 2.475 0.12
elaps: IterSCF 122 14.466 1764.901 89.10
elaps: kinefsm 36 0.091 3.279 0.17
elaps: nlefsm 36 1.415 50.953 2.57
elaps: DHSCF 141 3.728 525.698 26.54
elaps: DHSCF1 1 0.183 0.183 0.01
elaps: DHSCF2 18 7.238 130.284 6.58
elaps: REORD 1177 0.000 0.216 0.01
elaps: POISON 159 0.026 4.190 0.21
elaps: DHSCF3 141 2.454 346.071 17.47
elaps: rhoofd 141 1.122 158.168 7.99
elaps: cellXC 141 0.193 27.169 1.37
elaps: vmat 140 1.061 148.512 7.50
elaps: MolMec 36 0.000 0.000 0.00
elaps: diagon 122 10.083 1230.071 62.10
elaps: c-eigval 976 0.468 457.083 23.08
elaps: c-buildHS 976 0.004 3.961 0.20
elaps: cdiag 1969 0.513 1009.480 50.97
elaps: cdiag1 1969 0.062 121.787 6.15
elaps: cdiag2 1969 0.195 384.585 19.42
elaps: cdiag3 1969 0.233 458.654 23.16
elaps: cdiag4 1968 0.010 20.043 1.01
elaps: c-eigvec 984 0.562 552.908 27.91
elaps: c-buildD 976 0.229 223.471 11.28
elaps: DHSCF4 18 2.723 49.015 2.47
elaps: dfscf 18 2.308 41.553 2.10
elaps: overfsm 18 0.044 0.796 0.04
elaps: pdos 1 56.321 56.321 2.84
elaps: optical 1 0.004 0.004 0.00
>> End of run: 31-MAY-2017 17:23:55