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: 8-JUN-2017 16:52:54
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# Created by GDIS version 0.90.0
#
SystemLabel 1Al-inter-wurtzite-nonuniexp-a
NumberOfAtoms 97
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 8 O
2 30 Zn
3 13 Al
%endblock ChemicalSpeciesLabel
LatticeConstant 1.0 Ang
%block LatticeParameters
9.6525 10.400000 11.258330 90.000000 90.000000 90.000000
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
-0.004838700 0.494839980 0.004504460 1
-0.004772770 0.185308320 0.004544580 2
-0.005105160 0.245260710 0.170987170 1
-0.005164870 0.435232770 0.171821260 2
0.164642360 0.493538720 0.254736590 1
0.161686630 0.187157800 0.254373750 2
0.170040480 0.245403930 0.422648370 1
0.172515460 0.435762630 0.421760940 2
-0.004459870 0.484792100 0.500211700 1
-0.004535020 0.196280980 0.504090620 2
0.000256320 0.244850470 0.672967140 1
0.002187260 0.435145190 0.671357880 2
0.169114520 0.494062440 0.753233020 1
0.161715880 0.175162950 0.755454560 2
0.162057280 0.243787860 0.919427420 1
0.160829830 0.434586860 0.920564970 2
0.331434320 0.494999530 -0.002699210 1
0.328048080 0.186434770 0.004408760 2
0.329433600 0.244832910 0.170934100 1
0.328347710 0.434993980 0.163763670 2
0.494763350 0.492916060 0.250810940 1
0.494721900 0.184175370 0.254703220 2
0.495472850 0.234778750 0.425056630 1
0.495100310 0.422682780 0.411241880 2
0.348759540 0.513443090 0.513269890 1
0.328486050 0.165849600 0.504283990 2
0.330238240 0.229501470 0.669994390 1
0.324922830 0.415803930 0.671534820 2
0.499139990 0.507353180 0.733358850 1
0.496308640 0.173524470 0.754894860 2
0.495094640 0.245255860 0.917128200 1
0.494869900 0.435437060 0.910825260 2
0.658872060 0.495253510 -0.003013920 1
0.661861410 0.187205430 0.004447970 2
0.660147520 0.244983320 0.171194940 1
0.661123900 0.435067120 0.163674770 2
0.824952150 0.493283690 0.254777130 1
0.827892790 0.187156680 0.254357790 2
0.821606700 0.245033040 0.422959050 1
0.818028510 0.435612240 0.421895010 2
0.643589750 0.512415360 0.512954450 1
0.661940860 0.165870570 0.504381680 2
0.663428490 0.229825940 0.670282850 1
0.673695170 0.416179330 0.671440960 2
0.831710280 0.492754010 0.752104740 1
0.835717780 0.182844080 0.755012630 2
0.828543090 0.244498540 0.920456820 1
0.829256820 0.434875420 0.920444640 2
0.000253160 0.995054520 -0.003778100 1
-0.003918590 0.684874800 -0.014479750 2
-0.004970190 0.745514890 0.151227420 1
-0.004879920 0.935347360 0.162044630 2
0.159816780 0.997615260 0.246263790 1
0.151675880 0.683550760 0.243934040 2
0.137647200 0.755669390 0.404343740 1
0.158617260 0.945842230 0.412432560 2
0.003481600 1.006010970 0.507879270 1
-0.003750820 0.674537520 0.505449540 2
0.000344370 0.742396060 0.669201220 1
0.003542390 0.934553160 0.670372250 2
0.173714880 0.984543450 0.752313160 1
0.173293110 0.684327020 0.746063620 2
0.171366520 0.742579500 0.913243310 1
0.169971260 0.934063740 0.921064710 2
0.331643200 0.996821780 0.006590980 1
0.325000920 0.684566160 0.014580700 2
0.328950180 0.744184820 0.181334790 1
0.329130070 0.934753080 0.171643820 2
0.495402920 0.991568210 0.257705220 1
0.494909470 0.683116760 0.263398640 2
0.498506370 0.725261380 0.441632330 1
0.503661450 0.924892890 0.420578800 2
0.332137850 0.973402750 0.502033310 1
0.297107790 0.713973070 0.486571720 2
0.357148460 0.724572740 0.661663570 1
0.338999710 0.924400690 0.671263860 2
0.504579580 0.980234880 0.756607500 1
0.504244670 0.704122090 0.793201080 2
0.497932040 0.755499590 0.952471390 1
0.502662950 0.945292620 0.929920170 2
0.671059890 0.997891310 0.008266170 1
0.671833330 0.684540770 0.014939640 2
0.661136760 0.744249860 0.181421420 1
0.661604550 0.934797680 0.172286770 2
0.831516000 0.997660770 0.246899160 1
0.838128860 0.683168820 0.243444550 2
0.858730820 0.756302180 0.402472260 1
0.848800660 0.946317390 0.412620600 2
0.673540020 0.973719150 0.502032810 1
0.700793410 0.713315320 0.486245910 2
0.644072340 0.724900810 0.660615240 1
0.671380990 0.924928380 0.671568600 2
0.834727090 0.990301150 0.752657500 1
0.827507910 0.683415850 0.745525790 2
0.822248920 0.743767530 0.911772170 1
0.830516250 0.934795390 0.920314050 2
0.497913480 0.608221640 0.587882430 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: 1Al-inter-wurtzite-nonuniexp-a
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: -0.08826 9.72517 0.09583 1 1
siesta: -0.08706 3.64189 0.09669 2 2
siesta: -0.09312 4.82015 3.63778 1 3
siesta: -0.09421 8.55370 3.65553 2 4
siesta: 3.00317 9.69960 5.41956 1 5
siesta: 2.94926 3.67824 5.41184 2 6
siesta: 3.10164 4.82296 8.99192 1 7
siesta: 3.14678 8.56411 8.97304 2 8
siesta: -0.08135 9.52770 10.64209 1 9
siesta: -0.08272 3.85754 10.72461 2 10
siesta: 0.00468 4.81209 14.31749 1 11
siesta: 0.03990 8.55198 14.28325 2 12
siesta: 3.08475 9.70989 16.02516 1 13
siesta: 2.94979 3.44251 16.07242 2 14
siesta: 2.95602 4.79120 19.56097 1 15
siesta: 2.93363 8.54100 19.58518 2 16
siesta: 6.04556 9.72830 -0.05743 1 17
siesta: 5.98379 3.66403 0.09380 2 18
siesta: 6.00906 4.81174 3.63665 1 19
siesta: 5.98926 8.54901 3.48410 2 20
siesta: 9.02477 9.68736 5.33605 1 21
siesta: 9.02402 3.61963 5.41885 2 22
siesta: 9.03772 4.61414 9.04315 1 23
siesta: 9.03092 8.30705 8.74924 2 24
siesta: 6.36158 10.09078 10.91990 1 25
siesta: 5.99178 3.25947 10.72873 2 26
siesta: 6.02374 4.51043 14.25424 1 27
siesta: 5.92678 8.17186 14.28702 2 28
siesta: 9.10461 9.97109 15.60233 1 29
siesta: 9.05296 3.41030 16.06052 2 30
siesta: 9.03082 4.82005 19.51206 1 31
siesta: 9.02672 8.55771 19.37796 2 32
siesta: 12.01821 9.73330 -0.06412 1 33
siesta: 12.07274 3.67918 0.09463 2 34
siesta: 12.04148 4.81470 3.64220 1 35
siesta: 12.05929 8.55044 3.48221 2 36
siesta: 15.04761 9.69458 5.42043 1 37
siesta: 15.10125 3.67822 5.41150 2 38
siesta: 14.98659 4.81567 8.99853 1 39
siesta: 14.92132 8.56116 8.97589 2 40
siesta: 11.73946 10.07058 10.91319 1 41
siesta: 12.07419 3.25988 10.73081 2 42
siesta: 12.10133 4.51681 14.26038 1 43
siesta: 12.28860 8.17924 14.28502 2 44
siesta: 15.17089 9.68417 16.00116 1 45
siesta: 15.24398 3.59346 16.06302 2 46
siesta: 15.11311 4.80517 19.58287 1 47
siesta: 15.12613 8.54668 19.58262 2 48
siesta: 0.00462 19.55597 -0.08038 1 49
siesta: -0.07148 13.45995 -0.30806 2 50
siesta: -0.09066 14.65172 3.21739 1 51
siesta: -0.08901 18.38253 3.44753 2 52
siesta: 2.91515 19.60629 5.23930 1 53
siesta: 2.76666 13.43393 5.18974 2 54
siesta: 2.51077 14.85129 8.60248 1 55
siesta: 2.89327 18.58879 8.77457 2 56
siesta: 0.06351 19.77129 10.80522 1 57
siesta: -0.06842 13.25679 10.75352 2 58
siesta: 0.00628 14.59043 14.23737 1 59
siesta: 0.06462 18.36692 14.26228 2 60
siesta: 3.16866 19.34939 16.00559 1 61
siesta: 3.16097 13.44919 15.87263 2 62
siesta: 3.12583 14.59403 19.42941 1 63
siesta: 3.10038 18.35730 19.59581 2 64
siesta: 6.04937 19.59070 0.14022 1 65
siesta: 5.92821 13.45389 0.31021 2 66
siesta: 6.00024 14.62558 3.85793 1 67
siesta: 6.00353 18.37085 3.65175 2 68
siesta: 9.03644 19.48745 5.48272 1 69
siesta: 9.02744 13.42540 5.60385 2 70
siesta: 9.09305 14.25368 9.39580 1 71
siesta: 9.18708 18.17707 8.94788 2 72
siesta: 6.05839 19.13044 10.68084 1 73
siesta: 5.41942 14.03183 10.35190 2 74
siesta: 6.51460 14.24014 14.07700 1 75
siesta: 6.18355 18.16739 14.28125 2 76
siesta: 9.20383 19.26471 16.09695 1 77
siesta: 9.19772 13.83822 16.87549 2 78
siesta: 9.08257 14.84795 20.26399 1 79
siesta: 9.16887 18.57799 19.78421 2 80
siesta: 12.24053 19.61172 0.17586 1 81
siesta: 12.25464 13.45339 0.31784 2 82
siesta: 12.05952 14.62686 3.85977 1 83
siesta: 12.06806 18.37173 3.66543 2 84
siesta: 15.16734 19.60719 5.25282 1 85
siesta: 15.28796 13.42643 5.17932 2 86
siesta: 15.66376 14.86373 8.56267 1 87
siesta: 15.48262 18.59813 8.77857 2 88
siesta: 12.28577 19.13666 10.68083 1 89
siesta: 12.78288 14.01890 10.34496 2 90
siesta: 11.74826 14.24659 14.05470 1 91
siesta: 12.24638 18.17777 14.28774 2 92
siesta: 15.22591 19.46255 16.01292 1 93
siesta: 15.09423 13.43128 15.86119 2 94
siesta: 14.99830 14.61738 19.39811 1 95
siesta: 15.14911 18.37168 19.57984 2 96
siesta: 9.08223 11.95348 12.50730 3 97
siesta: System type = bulk
initatomlists: Number of atoms, orbitals, and projectors: 97 1357 1552
siesta: ******************** Simulation parameters ****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Non-Collinear-spin run = F
redata: SpinPolarized (Up/Down) run = F
redata: Number of spin components = 1
redata: Long output = 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: 867.000000
Total ionic charge: 867.000000
* 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 0.172231 0.000000 0.000000 0.125000
siesta: 3 0.000000 0.159852 0.000000 0.125000
siesta: 4 0.172231 0.159852 0.000000 0.125000
siesta: 5 0.000000 0.000000 0.147665 0.125000
siesta: 6 0.172231 0.000000 0.147665 0.125000
siesta: 7 0.000000 0.159852 0.147665 0.125000
siesta: 8 0.172231 0.159852 0.147665 0.125000
siesta: k-grid: Number of k-points = 8
siesta: k-grid: Cutoff (effective) = 9.652 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 2
superc: Internal auxiliary supercell: 3 x 3 x 2 = 18
superc: Number of atoms, orbitals, and projectors: 1746 24426 27936
* Maximum dynamic memory allocated = 3 MB
siesta: ==============================
Begin CG move = 0
==============================
outcoor: Atomic coordinates (fractional):
-0.00483870 0.49483998 0.00450446 1 1 O
-0.00477277 0.18530832 0.00454458 2 2 Zn
-0.00510516 0.24526071 0.17098717 1 3 O
-0.00516487 0.43523277 0.17182126 2 4 Zn
0.16464236 0.49353872 0.25473659 1 5 O
0.16168663 0.18715780 0.25437375 2 6 Zn
0.17004048 0.24540393 0.42264837 1 7 O
0.17251546 0.43576263 0.42176094 2 8 Zn
-0.00445987 0.48479210 0.50021170 1 9 O
-0.00453502 0.19628098 0.50409062 2 10 Zn
0.00025632 0.24485047 0.67296714 1 11 O
0.00218726 0.43514519 0.67135788 2 12 Zn
0.16911452 0.49406244 0.75323302 1 13 O
0.16171588 0.17516295 0.75545456 2 14 Zn
0.16205728 0.24378786 0.91942742 1 15 O
0.16082983 0.43458686 0.92056497 2 16 Zn
0.33143432 0.49499953 -0.00269921 1 17 O
0.32804808 0.18643477 0.00440876 2 18 Zn
0.32943360 0.24483291 0.17093410 1 19 O
0.32834771 0.43499398 0.16376367 2 20 Zn
0.49476335 0.49291606 0.25081094 1 21 O
0.49472190 0.18417537 0.25470322 2 22 Zn
0.49547285 0.23477875 0.42505663 1 23 O
0.49510031 0.42268278 0.41124188 2 24 Zn
0.34875954 0.51344309 0.51326989 1 25 O
0.32848605 0.16584960 0.50428399 2 26 Zn
0.33023824 0.22950147 0.66999439 1 27 O
0.32492283 0.41580393 0.67153482 2 28 Zn
0.49913999 0.50735318 0.73335885 1 29 O
0.49630864 0.17352447 0.75489486 2 30 Zn
0.49509464 0.24525586 0.91712820 1 31 O
0.49486990 0.43543706 0.91082526 2 32 Zn
0.65887206 0.49525351 -0.00301392 1 33 O
0.66186141 0.18720543 0.00444797 2 34 Zn
0.66014752 0.24498332 0.17119494 1 35 O
0.66112390 0.43506712 0.16367477 2 36 Zn
0.82495215 0.49328369 0.25477713 1 37 O
0.82789279 0.18715668 0.25435779 2 38 Zn
0.82160670 0.24503304 0.42295905 1 39 O
0.81802851 0.43561224 0.42189501 2 40 Zn
0.64358975 0.51241536 0.51295445 1 41 O
0.66194086 0.16587057 0.50438168 2 42 Zn
0.66342849 0.22982594 0.67028285 1 43 O
0.67369517 0.41617933 0.67144096 2 44 Zn
0.83171028 0.49275401 0.75210474 1 45 O
0.83571778 0.18284408 0.75501263 2 46 Zn
0.82854309 0.24449854 0.92045682 1 47 O
0.82925682 0.43487542 0.92044464 2 48 Zn
0.00025316 0.99505452 -0.00377810 1 49 O
-0.00391859 0.68487480 -0.01447975 2 50 Zn
-0.00497019 0.74551489 0.15122742 1 51 O
-0.00487992 0.93534736 0.16204463 2 52 Zn
0.15981678 0.99761526 0.24626379 1 53 O
0.15167588 0.68355076 0.24393404 2 54 Zn
0.13764720 0.75566939 0.40434374 1 55 O
0.15861726 0.94584223 0.41243256 2 56 Zn
0.00348160 1.00601097 0.50787927 1 57 O
-0.00375082 0.67453752 0.50544954 2 58 Zn
0.00034437 0.74239606 0.66920122 1 59 O
0.00354239 0.93455316 0.67037225 2 60 Zn
0.17371488 0.98454345 0.75231316 1 61 O
0.17329311 0.68432702 0.74606362 2 62 Zn
0.17136652 0.74257950 0.91324331 1 63 O
0.16997126 0.93406374 0.92106471 2 64 Zn
0.33164320 0.99682178 0.00659098 1 65 O
0.32500092 0.68456616 0.01458070 2 66 Zn
0.32895018 0.74418482 0.18133479 1 67 O
0.32913007 0.93475308 0.17164382 2 68 Zn
0.49540292 0.99156821 0.25770522 1 69 O
0.49490947 0.68311676 0.26339864 2 70 Zn
0.49850637 0.72526138 0.44163233 1 71 O
0.50366145 0.92489289 0.42057880 2 72 Zn
0.33213785 0.97340275 0.50203331 1 73 O
0.29710779 0.71397307 0.48657172 2 74 Zn
0.35714846 0.72457274 0.66166357 1 75 O
0.33899971 0.92440069 0.67126386 2 76 Zn
0.50457958 0.98023488 0.75660750 1 77 O
0.50424467 0.70412209 0.79320108 2 78 Zn
0.49793204 0.75549959 0.95247139 1 79 O
0.50266295 0.94529262 0.92992017 2 80 Zn
0.67105989 0.99789131 0.00826617 1 81 O
0.67183333 0.68454077 0.01493964 2 82 Zn
0.66113676 0.74424986 0.18142142 1 83 O
0.66160455 0.93479768 0.17228677 2 84 Zn
0.83151600 0.99766077 0.24689916 1 85 O
0.83812886 0.68316882 0.24344455 2 86 Zn
0.85873082 0.75630218 0.40247226 1 87 O
0.84880066 0.94631739 0.41262060 2 88 Zn
0.67354002 0.97371915 0.50203281 1 89 O
0.70079341 0.71331532 0.48624591 2 90 Zn
0.64407234 0.72490081 0.66061524 1 91 O
0.67138099 0.92492838 0.67156860 2 92 Zn
0.83472709 0.99030115 0.75265750 1 93 O
0.82750791 0.68341585 0.74552579 2 94 Zn
0.82224892 0.74376753 0.91177217 1 95 O
0.83051625 0.93479539 0.92031405 2 96 Zn
0.49791348 0.60822164 0.58788243 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 2 = 18
superc: Number of atoms, orbitals, and projectors: 1746 24426 27936
outcell: Unit cell vectors (Ang):
9.652500 0.000000 0.000000
0.000000 10.400000 0.000000
0.000000 0.000000 11.258330
outcell: Cell vector modules (Ang) : 9.652500 10.400000 11.258330
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 1130.1787
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 96 x 100 x 108 = 1036800
InitMesh: Mesh cutoff (required, used) = 250.000 254.332 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 = 96 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -9504.085360
siesta: Eions = 108323.122126
siesta: Ena = 8915.686816
siesta: Ekin = 89294.171617
siesta: Enl = -66740.759087
siesta: DEna = -0.002338
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -15417.830840
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -92309.621702
siesta: Etot = -92271.855957
siesta: FreeEng = -92271.855957
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -92309.6217 -92271.8560 -92271.8560 1.7972 -3.7212
timer: Routine,Calls,Time,% = IterSCF 1 607.542 91.88
elaps: Routine,Calls,Wall,% = IterSCF 1 51.637 92.42
Dipole moment in 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 -92499.2953 -92122.4527 -92122.4787 1.0637 -0.7456
Dipole moment in 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 -92256.5242 -92245.6289 -92245.6384 0.8752 -2.5150
Dipole moment in 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 -92255.8240 -92246.3327 -92246.3414 0.8872 -2.5294
Dipole moment in 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 -92246.5986 -92231.2838 -92231.2925 0.4650 -3.1355
Dipole moment in 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 -92244.4170 -92222.5014 -92222.5244 0.3098 -3.0008
Dipole moment in 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 -92243.6510 -92223.2099 -92223.2334 0.2513 -2.9819
Dipole moment in 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 -92243.6205 -92224.7256 -92224.7511 0.2077 -3.0197
Dipole moment in 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 -92243.4608 -92225.7140 -92225.7317 0.1754 -3.0282
Dipole moment in 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 -92243.3551 -92227.0546 -92227.0679 0.1466 -3.0301
Dipole moment in 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 -92242.9559 -92234.0745 -92234.0861 0.0358 -2.9485
Dipole moment in 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 -92242.9470 -92234.7725 -92234.7878 0.0268 -2.9351
Dipole moment in 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 -92242.9482 -92234.8276 -92234.8441 0.0260 -2.9360
Dipole moment in 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 -92242.9316 -92237.8712 -92237.8878 0.0094 -2.9082
Dipole moment in 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 -92242.9305 -92237.9566 -92237.9708 0.0085 -2.9091
Dipole moment in 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 -92242.9301 -92238.7321 -92238.7464 0.0065 -2.9100
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 17 -92242.9258 -92241.2136 -92241.2277 0.0042 -2.9146
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 18 -92242.9258 -92241.2790 -92241.2936 0.0042 -2.9145
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 19 -92242.9247 -92242.3355 -92242.3501 0.0016 -2.9161
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 20 -92242.9245 -92242.4642 -92242.4788 0.0011 -2.9164
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 21 -92242.9245 -92242.7719 -92242.7866 0.0007 -2.9171
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 22 -92242.9245 -92242.8108 -92242.8255 0.0007 -2.9174
Dipole moment in unit cell = 0.0000 0.0000 0.0000 D
Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e
siesta: 23 -92242.9244 -92242.8998 -92242.9144 0.0004 -2.9177
Dipole moment in 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) = -92242.8912
siesta: E_KS - E_eggbox = -92242.8912
siesta: Atomic forces (eV/Ang):
1 0.006071 0.075297 0.127562
2 -0.007063 -0.062407 0.108120
3 -0.002776 0.077687 -0.131840
4 0.001389 -0.054237 -0.093136
5 0.007561 0.061372 0.111788
6 0.005263 -0.066609 0.120880
7 0.001583 0.070257 -0.109139
8 0.069120 -0.019359 -0.059838
9 -0.004581 0.061360 0.087396
10 -0.001575 -0.050552 0.104506
11 0.009967 0.085673 -0.122763
12 -0.023008 -0.079217 -0.099957
13 0.009717 0.086501 0.125636
14 0.007505 -0.063932 0.102877
15 -0.005932 0.067230 -0.122841
16 -0.022712 -0.079896 -0.100335
17 0.021347 0.076505 0.126699
18 0.023935 -0.072231 0.118363
19 -0.001107 0.070133 -0.116778
20 -0.004902 -0.061330 -0.104401
21 0.002044 0.071428 0.121134
22 0.000044 -0.063452 0.111276
23 0.003254 0.085473 -0.109012
24 0.007002 -0.041457 -0.051432
25 -0.077036 0.008720 0.029117
26 -0.016754 -0.084550 0.076020
27 -0.008084 0.064531 -0.134239
28 0.006420 -0.111072 -0.054343
29 0.008732 0.054401 0.052088
30 0.011621 -0.071412 0.129364
31 -0.001937 0.058665 -0.103263
32 0.003789 -0.066452 -0.122593
33 -0.005682 0.080997 0.123198
34 -0.013665 -0.060137 0.112548
35 0.000496 0.071541 -0.119897
36 0.009302 -0.060602 -0.108084
37 -0.004428 0.058754 0.109625
38 -0.008975 -0.070610 0.120400
39 -0.014464 0.073051 -0.108130
40 -0.075180 -0.034198 -0.065422
41 0.109273 0.000116 0.019446
42 0.011284 -0.070034 0.093849
43 0.012034 0.063950 -0.115063
44 -0.021132 -0.101351 -0.059892
45 -0.003535 0.078643 0.117925
46 -0.019521 -0.059988 0.115233
47 0.004965 0.073273 -0.113883
48 0.027146 -0.089810 -0.115184
49 0.004268 0.082358 0.122042
50 0.011265 -0.075264 0.090876
51 0.001365 0.081406 -0.137232
52 -0.004070 -0.082689 -0.113707
53 -0.012843 0.078845 0.124746
54 -0.018740 -0.087573 0.108598
55 -0.109040 0.082874 -0.160195
56 -0.000990 -0.042554 -0.118122
57 0.005303 0.069759 0.142467
58 0.013578 -0.091532 0.114573
59 -0.002625 0.067248 -0.115635
60 -0.013650 -0.052565 -0.121428
61 0.001036 0.071580 0.129378
62 0.049942 -0.055437 0.093371
63 0.031387 0.069461 -0.121323
64 0.005449 -0.076029 -0.120664
65 -0.020798 0.082394 0.131692
66 -0.050310 -0.074181 0.098179
67 0.026659 0.085986 -0.112308
68 0.020440 -0.073304 -0.116540
69 -0.002678 0.073168 0.127381
70 0.006669 -0.078458 0.098391
71 0.011019 0.013657 -0.071863
72 -0.019741 -0.048181 -0.146156
73 0.001539 0.054429 0.128629
74 0.000503 -0.009356 0.074120
75 -0.024509 0.013596 -0.051062
76 0.003036 -0.063713 -0.123521
77 0.001654 0.062523 0.127910
78 -0.021374 -0.018993 0.064260
79 0.003568 0.097934 -0.101439
80 -0.022438 -0.080262 -0.141280
81 0.031914 0.083858 0.138195
82 0.043972 -0.072425 0.108663
83 -0.033537 0.086526 -0.114213
84 -0.025297 -0.069584 -0.114161
85 0.007533 0.075541 0.121175
86 0.017973 -0.088905 0.109386
87 0.089736 0.087338 -0.167451
88 0.004302 -0.046888 -0.133070
89 0.023668 0.051889 0.126312
90 -0.034480 -0.015392 0.094121
91 0.054761 0.013976 -0.074276
92 0.008190 -0.068788 -0.124158
93 0.006432 0.066708 0.126164
94 -0.042682 -0.050829 0.084803
95 -0.027967 0.071893 -0.127163
96 0.006601 -0.084414 -0.116668
97 -0.001060 -0.024890 0.089485
----------------------------------------
Tot 0.041748 0.073401 -0.045127
----------------------------------------
Max 0.167451
Res 0.077396 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.167451 constrained
Stress-tensor-Voigt (kbar): -177.92 -143.91 -156.09 0.06 0.10 -0.08
(Free)E + p*V (eV/cell) -92130.5312
Target enthalpy (eV/cell) -92242.9059
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
1 6.841 1.857 -0.047 1.781 1.768 1.769 -0.110 -0.107 -0.106
0.008 0.008 0.007 0.007 0.006
3 6.848 1.857 -0.047 1.781 1.769 1.777 -0.110 -0.108 -0.108
0.009 0.009 0.007 0.007 0.006
5 6.831 1.859 -0.047 1.778 1.749 1.776 -0.108 -0.103 -0.108
0.008 0.008 0.007 0.007 0.006
7 6.829 1.862 -0.048 1.751 1.776 1.771 -0.105 -0.108 -0.106
0.008 0.008 0.007 0.007 0.006
9 6.817 1.868 -0.050 1.765 1.780 1.732 -0.104 -0.107 -0.102
0.009 0.008 0.006 0.007 0.006
11 6.848 1.859 -0.049 1.781 1.771 1.775 -0.111 -0.108 -0.107
0.008 0.009 0.007 0.007 0.007
13 6.841 1.859 -0.048 1.772 1.773 1.770 -0.108 -0.109 -0.104
0.008 0.009 0.007 0.007 0.006
15 6.843 1.856 -0.046 1.774 1.772 1.775 -0.109 -0.108 -0.108
0.009 0.008 0.007 0.007 0.006
17 6.841 1.858 -0.048 1.780 1.763 1.774 -0.110 -0.107 -0.107
0.009 0.008 0.007 0.007 0.006
19 6.847 1.856 -0.047 1.780 1.770 1.776 -0.110 -0.108 -0.108
0.009 0.009 0.007 0.007 0.006
21 6.840 1.859 -0.047 1.776 1.753 1.785 -0.110 -0.102 -0.110
0.009 0.008 0.007 0.006 0.006
23 6.827 1.862 -0.049 1.738 1.776 1.779 -0.101 -0.108 -0.107
0.008 0.008 0.006 0.007 0.006
25 6.766 1.836 -0.038 1.740 1.767 1.730 -0.102 -0.104 -0.094
0.006 0.006 0.007 0.006 0.007
27 6.838 1.864 -0.051 1.744 1.780 1.784 -0.102 -0.109 -0.109
0.009 0.008 0.007 0.007 0.006
29 6.771 1.836 -0.038 1.739 1.704 1.800 -0.102 -0.090 -0.111
0.006 0.006 0.006 0.007 0.007
31 6.834 1.858 -0.047 1.756 1.768 1.783 -0.106 -0.106 -0.108
0.009 0.008 0.007 0.007 0.006
33 6.839 1.859 -0.048 1.780 1.762 1.772 -0.110 -0.107 -0.106
0.008 0.008 0.007 0.007 0.006
35 6.847 1.856 -0.047 1.781 1.770 1.776 -0.110 -0.108 -0.108
0.009 0.009 0.007 0.007 0.006
37 6.830 1.860 -0.047 1.777 1.748 1.776 -0.108 -0.103 -0.108
0.008 0.008 0.007 0.007 0.006
39 6.829 1.862 -0.048 1.754 1.775 1.770 -0.106 -0.108 -0.106
0.008 0.008 0.007 0.007 0.006
41 6.766 1.833 -0.037 1.742 1.767 1.729 -0.102 -0.104 -0.095
0.006 0.006 0.007 0.006 0.007
43 6.835 1.864 -0.051 1.746 1.779 1.778 -0.102 -0.109 -0.108
0.009 0.008 0.007 0.007 0.006
45 6.835 1.859 -0.048 1.769 1.772 1.767 -0.108 -0.108 -0.104
0.008 0.008 0.006 0.007 0.006
47 6.846 1.856 -0.047 1.780 1.770 1.776 -0.110 -0.108 -0.108
0.009 0.008 0.007 0.007 0.006
49 6.852 1.856 -0.047 1.780 1.787 1.768 -0.111 -0.111 -0.106
0.009 0.008 0.007 0.007 0.006
51 6.850 1.857 -0.048 1.777 1.779 1.776 -0.111 -0.110 -0.107
0.008 0.009 0.007 0.007 0.006
53 6.852 1.857 -0.049 1.787 1.766 1.781 -0.112 -0.107 -0.110
0.009 0.009 0.007 0.007 0.006
55 6.842 1.876 -0.059 1.788 1.761 1.758 -0.115 -0.108 -0.100
0.009 0.009 0.008 0.007 0.007
57 6.845 1.860 -0.049 1.788 1.757 1.777 -0.111 -0.107 -0.106
0.008 0.009 0.007 0.007 0.006
59 6.820 1.863 -0.049 1.781 1.772 1.733 -0.109 -0.105 -0.103
0.009 0.008 0.006 0.007 0.006
61 6.845 1.861 -0.050 1.777 1.779 1.764 -0.111 -0.109 -0.104
0.008 0.009 0.007 0.007 0.006
63 6.836 1.858 -0.047 1.787 1.756 1.768 -0.111 -0.105 -0.107
0.008 0.009 0.007 0.007 0.006
65 6.855 1.856 -0.049 1.787 1.780 1.771 -0.112 -0.110 -0.107
0.009 0.009 0.007 0.007 0.006
67 6.843 1.858 -0.048 1.780 1.775 1.766 -0.110 -0.110 -0.105
0.009 0.008 0.006 0.007 0.006
69 6.839 1.858 -0.047 1.776 1.760 1.778 -0.111 -0.104 -0.108
0.009 0.008 0.007 0.007 0.006
71 6.783 1.849 -0.047 1.781 1.736 1.741 -0.102 -0.096 -0.112
0.009 0.007 0.005 0.009 0.004
73 6.839 1.872 -0.054 1.773 1.765 1.769 -0.112 -0.106 -0.106
0.009 0.009 0.007 0.007 0.006
75 6.766 1.841 -0.042 1.769 1.734 1.730 -0.097 -0.106 -0.097
0.008 0.008 0.007 0.006 0.005
77 6.836 1.865 -0.050 1.779 1.759 1.769 -0.112 -0.105 -0.104
0.008 0.009 0.006 0.007 0.006
79 6.845 1.872 -0.056 1.794 1.730 1.793 -0.115 -0.098 -0.114
0.009 0.009 0.007 0.008 0.007
81 6.858 1.857 -0.049 1.789 1.779 1.773 -0.113 -0.110 -0.107
0.009 0.009 0.007 0.007 0.006
83 6.842 1.858 -0.048 1.779 1.776 1.765 -0.110 -0.110 -0.105
0.009 0.008 0.006 0.007 0.006
85 6.852 1.857 -0.048 1.787 1.767 1.779 -0.112 -0.107 -0.110
0.009 0.009 0.007 0.007 0.006
87 6.844 1.878 -0.061 1.788 1.760 1.763 -0.115 -0.109 -0.100
0.009 0.009 0.008 0.007 0.007
89 6.839 1.872 -0.055 1.772 1.766 1.768 -0.112 -0.106 -0.106
0.009 0.009 0.007 0.007 0.006
91 6.768 1.849 -0.046 1.776 1.728 1.731 -0.099 -0.106 -0.098
0.008 0.009 0.007 0.006 0.005
93 6.838 1.860 -0.048 1.774 1.774 1.762 -0.110 -0.107 -0.104
0.008 0.009 0.007 0.007 0.006
95 6.836 1.860 -0.048 1.785 1.753 1.772 -0.111 -0.104 -0.108
0.008 0.009 0.007 0.007 0.006
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
2 11.162 0.296 0.265 1.980 1.980 1.975 1.975 1.975 0.004
0.004 0.006 0.005 0.006 0.227 0.234 0.232
4 11.181 0.321 0.256 1.980 1.981 1.974 1.976 1.974 0.004
0.004 0.006 0.005 0.006 0.232 0.232 0.232
6 11.170 0.303 0.265 1.980 1.980 1.975 1.975 1.975 0.004
0.004 0.005 0.005 0.005 0.227 0.233 0.234
8 11.226 0.390 0.235 1.980 1.980 1.973 1.977 1.972 0.005
0.005 0.006 0.006 0.006 0.235 0.234 0.221
10 11.178 0.322 0.259 1.981 1.982 1.974 1.975 1.974 0.004
0.003 0.005 0.005 0.006 0.223 0.232 0.232
12 11.183 0.316 0.263 1.980 1.981 1.975 1.974 1.974 0.004
0.004 0.005 0.005 0.005 0.229 0.233 0.235
14 11.169 0.297 0.272 1.979 1.979 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.227 0.234 0.232
16 11.168 0.303 0.264 1.979 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.229 0.231 0.233
18 11.168 0.298 0.266 1.981 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.227 0.235 0.233
20 11.176 0.312 0.260 1.981 1.979 1.975 1.975 1.975 0.004
0.004 0.006 0.005 0.005 0.230 0.233 0.231
22 11.172 0.306 0.265 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.006 0.228 0.232 0.234
24 11.196 0.355 0.268 1.980 1.975 1.971 1.978 1.969 0.005
0.007 0.006 0.006 0.005 0.224 0.227 0.219
26 11.191 0.330 0.261 1.978 1.978 1.975 1.977 1.974 0.004
0.005 0.006 0.005 0.006 0.224 0.233 0.235
28 11.194 0.354 0.270 1.976 1.978 1.974 1.974 1.970 0.006
0.006 0.005 0.004 0.007 0.223 0.221 0.225
30 11.183 0.319 0.263 1.980 1.979 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.006 0.226 0.236 0.232
32 11.200 0.345 0.253 1.980 1.979 1.977 1.972 1.973 0.005
0.005 0.006 0.005 0.007 0.237 0.216 0.240
34 11.165 0.295 0.268 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.227 0.235 0.233
36 11.177 0.315 0.260 1.981 1.979 1.975 1.975 1.975 0.004
0.004 0.006 0.005 0.005 0.230 0.233 0.231
38 11.169 0.302 0.265 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.227 0.233 0.233
40 11.224 0.386 0.237 1.980 1.980 1.973 1.977 1.972 0.005
0.005 0.006 0.006 0.006 0.236 0.234 0.221
42 11.193 0.336 0.258 1.978 1.978 1.975 1.977 1.974 0.005
0.005 0.006 0.005 0.006 0.225 0.233 0.235
44 11.200 0.363 0.265 1.976 1.978 1.974 1.974 1.970 0.006
0.006 0.005 0.004 0.007 0.224 0.221 0.226
46 11.170 0.301 0.269 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.228 0.233 0.231
48 11.173 0.305 0.264 1.979 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.230 0.233 0.233
50 11.178 0.304 0.267 1.979 1.981 1.975 1.977 1.973 0.004
0.004 0.005 0.005 0.006 0.230 0.235 0.234
52 11.155 0.278 0.277 1.979 1.979 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.227 0.234 0.233
54 11.162 0.270 0.288 1.978 1.978 1.976 1.975 1.974 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.236
56 11.165 0.262 0.298 1.982 1.980 1.973 1.974 1.975 0.002
0.004 0.006 0.006 0.004 0.228 0.236 0.235
58 11.199 0.291 0.298 1.980 1.974 1.974 1.975 1.973 0.003
0.007 0.006 0.004 0.004 0.236 0.239 0.235
60 11.182 0.326 0.259 1.980 1.979 1.975 1.974 1.974 0.004
0.004 0.006 0.006 0.006 0.226 0.230 0.233
62 11.199 0.353 0.250 1.979 1.981 1.972 1.976 1.973 0.005
0.004 0.006 0.006 0.007 0.227 0.234 0.226
64 11.163 0.290 0.272 1.979 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.227 0.232 0.234
66 11.166 0.287 0.280 1.979 1.979 1.974 1.975 1.975 0.004
0.004 0.006 0.005 0.005 0.229 0.234 0.230
68 11.161 0.289 0.272 1.979 1.979 1.975 1.975 1.975 0.004
0.004 0.005 0.005 0.006 0.227 0.234 0.232
70 11.177 0.326 0.260 1.980 1.979 1.976 1.972 1.973 0.005
0.004 0.007 0.006 0.006 0.228 0.220 0.236
72 11.194 0.320 0.272 1.979 1.978 1.975 1.974 1.976 0.003
0.003 0.006 0.006 0.006 0.215 0.239 0.240
74 11.222 0.375 0.302 1.976 1.983 1.978 1.964 1.972 0.004
0.003 0.007 0.005 0.006 0.218 0.214 0.214
76 11.190 0.325 0.269 1.978 1.979 1.975 1.974 1.975 0.004
0.004 0.006 0.006 0.006 0.214 0.237 0.239
78 11.222 0.392 0.293 1.986 1.972 1.959 1.975 1.981 0.002
0.006 0.006 0.008 0.005 0.215 0.209 0.212
80 11.160 0.263 0.294 1.981 1.981 1.974 1.973 1.974 0.003
0.002 0.006 0.006 0.005 0.227 0.235 0.236
82 11.172 0.286 0.284 1.979 1.978 1.974 1.975 1.975 0.004
0.005 0.005 0.005 0.005 0.230 0.236 0.231
84 11.160 0.287 0.274 1.979 1.979 1.975 1.975 1.975 0.004
0.004 0.005 0.005 0.006 0.227 0.233 0.232
86 11.164 0.265 0.294 1.978 1.978 1.976 1.975 1.974 0.005
0.004 0.004 0.004 0.006 0.230 0.234 0.238
88 11.161 0.269 0.292 1.982 1.980 1.973 1.973 1.975 0.002
0.004 0.006 0.006 0.004 0.226 0.235 0.234
90 11.227 0.377 0.305 1.976 1.982 1.978 1.964 1.972 0.004
0.003 0.007 0.005 0.006 0.217 0.216 0.215
92 11.198 0.336 0.265 1.978 1.978 1.975 1.974 1.976 0.004
0.004 0.006 0.006 0.006 0.212 0.238 0.240
94 11.209 0.356 0.253 1.979 1.980 1.972 1.976 1.973 0.005
0.004 0.006 0.006 0.006 0.231 0.234 0.227
96 11.164 0.291 0.273 1.979 1.979 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.226 0.233 0.234
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.349 0.580 0.024 0.121 0.056 0.059 0.170 0.211 0.209
0.198 0.196 0.178 0.188 0.159
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 119 MB
siesta: ==============================
Begin CG move = 1
==============================
outcoor: Atomic coordinates (fractional):
-0.00479106 0.49538835 0.00536264 1 1 O
-0.00482819 0.18485382 0.00527197 2 2 Zn
-0.00512694 0.24582649 0.17010020 1 3 O
-0.00515397 0.43483777 0.17119468 2 4 Zn
0.16470169 0.49398568 0.25548865 1 5 O
0.16172793 0.18667270 0.25518698 2 6 Zn
0.17005291 0.24591560 0.42191413 1 7 O
0.17305783 0.43562164 0.42135838 2 8 Zn
-0.00449582 0.48523897 0.50079967 1 9 O
-0.00454738 0.19591282 0.50479369 2 10 Zn
0.00033453 0.24547441 0.67214124 1 11 O
0.00200672 0.43456827 0.67068541 2 12 Zn
0.16919076 0.49469241 0.75407825 1 13 O
0.16177477 0.17469734 0.75614668 2 14 Zn
0.16201073 0.24427748 0.91860100 1 15 O
0.16065161 0.43400500 0.91988996 2 16 Zn
0.33160182 0.49555670 -0.00184683 1 17 O
0.32823589 0.18590873 0.00520506 2 18 Zn
0.32942492 0.24534368 0.17014847 1 19 O
0.32830924 0.43454733 0.16306130 2 20 Zn
0.49477939 0.49343626 0.25162588 1 21 O
0.49472225 0.18371326 0.25545184 2 22 Zn
0.49549838 0.23540123 0.42432324 1 23 O
0.49515525 0.42238086 0.41089587 2 24 Zn
0.34815505 0.51350659 0.51346577 1 25 O
0.32835458 0.16523384 0.50479542 2 26 Zn
0.33017480 0.22997144 0.66909129 1 27 O
0.32497321 0.41499501 0.67116922 2 28 Zn
0.49920851 0.50774937 0.73370928 1 29 O
0.49639983 0.17300439 0.75576517 2 30 Zn
0.49507944 0.24568311 0.91643349 1 31 O
0.49489963 0.43495310 0.91000051 2 32 Zn
0.65882747 0.49584339 -0.00218510 1 33 O
0.66175419 0.18676747 0.00520514 2 34 Zn
0.66015142 0.24550434 0.17038832 1 35 O
0.66119689 0.43462577 0.16294762 2 36 Zn
0.82491740 0.49371158 0.25551464 1 37 O
0.82782237 0.18664244 0.25516779 2 38 Zn
0.82149320 0.24556505 0.42223160 1 39 O
0.81743859 0.43536318 0.42145488 2 40 Zn
0.64444719 0.51241620 0.51308528 1 41 O
0.66202941 0.16536052 0.50501305 2 42 Zn
0.66352292 0.23029167 0.66950876 1 43 O
0.67352935 0.41544121 0.67103803 2 44 Zn
0.83168254 0.49332675 0.75289809 1 45 O
0.83556460 0.18240720 0.75578787 2 46 Zn
0.82858205 0.24503217 0.91969067 1 47 O
0.82946983 0.43422135 0.91966973 2 48 Zn
0.00028665 0.99565432 -0.00295705 1 49 O
-0.00383020 0.68432666 -0.01386838 2 50 Zn
-0.00495948 0.74610776 0.15030418 1 51 O
-0.00491185 0.93474515 0.16127966 2 52 Zn
0.15971600 0.99818947 0.24710303 1 53 O
0.15152883 0.68291298 0.24466464 2 54 Zn
0.13679158 0.75627295 0.40326602 1 55 O
0.15860949 0.94553232 0.41163788 2 56 Zn
0.00352321 1.00651902 0.50883773 1 57 O
-0.00364428 0.67387091 0.50622034 2 58 Zn
0.00032378 0.74288582 0.66842328 1 59 O
0.00343528 0.93417034 0.66955534 2 60 Zn
0.17372301 0.98506475 0.75318356 1 61 O
0.17368500 0.68392328 0.74669178 2 62 Zn
0.17161280 0.74308537 0.91242710 1 63 O
0.17001402 0.93351003 0.92025293 2 64 Zn
0.33148000 0.99742184 0.00747695 1 65 O
0.32460615 0.68402591 0.01524121 2 66 Zn
0.32915937 0.74481104 0.18057923 1 67 O
0.32929046 0.93421922 0.17085979 2 68 Zn
0.49538190 0.99210108 0.25856218 1 69 O
0.49496180 0.68254536 0.26406058 2 70 Zn
0.49859283 0.72536084 0.44114886 1 71 O
0.50350654 0.92454200 0.41959553 2 72 Zn
0.33214993 0.97379915 0.50289867 1 73 O
0.29711174 0.71390493 0.48707037 2 74 Zn
0.35695614 0.72467176 0.66132005 1 75 O
0.33902353 0.92393668 0.67043287 2 76 Zn
0.50459256 0.98069022 0.75746803 1 77 O
0.50407695 0.70398377 0.79363339 2 78 Zn
0.49796004 0.75621283 0.95178895 1 79 O
0.50248688 0.94470809 0.92896970 2 80 Zn
0.67131031 0.99850203 0.00919589 1 81 O
0.67217837 0.68401331 0.01567068 2 82 Zn
0.66087360 0.74488002 0.18065304 1 83 O
0.66140605 0.93429091 0.17151875 2 84 Zn
0.83157511 0.99821092 0.24771437 1 85 O
0.83826989 0.68252134 0.24418045 2 86 Zn
0.85943496 0.75693824 0.40134572 1 87 O
0.84883441 0.94597591 0.41172536 2 88 Zn
0.67372574 0.97409705 0.50288258 1 89 O
0.70052285 0.71320322 0.48687912 2 90 Zn
0.64450204 0.72500259 0.66011554 1 91 O
0.67144526 0.92442741 0.67073332 2 92 Zn
0.83477756 0.99078697 0.75350628 1 93 O
0.82717299 0.68304567 0.74609631 2 94 Zn
0.82202947 0.74429111 0.91091667 1 95 O
0.83056805 0.93418062 0.91952916 2 96 Zn
0.49790516 0.60804037 0.58848445 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 2 = 18
superc: Number of atoms, orbitals, and projectors: 1746 24426 27936
outcell: Unit cell vectors (Ang):
9.652500 0.000000 0.000000
0.000000 10.400000 0.000000
0.000000 0.000000 11.258330
outcell: Cell vector modules (Ang) : 9.652500 10.400000 11.258330
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 1130.1787
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 -92242.9311 -92242.7908 -92242.8055 0.0242 -2.9213
Dipole moment in 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 -92242.9413 -92242.9091 -92242.9232 0.0200 -2.9184
Dipole moment in 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 -92242.9242 -92242.8727 -92242.8887 0.0099 -2.9189
Dipole moment in 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 -92242.9209 -92242.8883 -92242.9037 0.0068 -2.9195
Dipole moment in 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 -92242.9211 -92242.9095 -92242.9243 0.0036 -2.9207
Dipole moment in 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 -92242.9201 -92242.9143 -92242.9286 0.0014 -2.9206
Dipole moment in 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 -92242.9197 -92242.9158 -92242.9302 0.0016 -2.9203
Dipole moment in 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 -92242.9195 -92242.9176 -92242.9322 0.0006 -2.9203
Dipole moment in 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 -92242.9195 -92242.9178 -92242.9323 0.0005 -2.9203
Dipole moment in 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 -92242.9195 -92242.9186 -92242.9331 0.0002 -2.9204
Dipole moment in 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) = -92242.9187
siesta: Atomic forces (eV/Ang):
1 -0.003682 -0.035306 -0.076611
2 0.006333 0.086885 -0.171454
3 -0.002749 -0.035525 0.108940
4 -0.005720 0.067880 0.158078
5 0.010749 -0.040295 -0.072369
6 -0.028866 0.063449 -0.203016
7 0.012679 -0.017075 0.077747
8 -0.051748 0.031671 0.111548
9 -0.004628 -0.057793 -0.056396
10 -0.027524 0.043439 -0.193262
11 -0.010648 -0.068290 0.136131
12 0.024847 0.148293 0.148161
13 0.004636 -0.073695 -0.107735
14 -0.020873 0.095539 -0.140317
15 0.021775 -0.043531 0.078569
16 0.008547 0.097939 0.147517
17 0.008589 -0.055833 -0.109009
18 -0.052227 0.093381 -0.208228
19 0.009386 -0.031864 0.112773
20 0.008192 0.103444 0.127792
21 0.002656 -0.046768 -0.058984
22 -0.001489 0.071236 -0.185406
23 0.002889 -0.057462 0.084807
24 -0.001430 0.062295 0.104065
25 0.032225 0.014278 0.027055
26 0.001871 0.131364 -0.157756
27 0.026788 -0.087282 0.071847
28 -0.078662 0.199316 0.066495
29 0.005214 0.019644 0.015858
30 -0.027646 0.041081 -0.190069
31 0.002052 -0.007854 0.051335
32 0.004791 0.137701 0.046044
33 0.005378 -0.052956 -0.115316
34 0.025072 0.031093 -0.203044
35 -0.010727 -0.031021 0.112829
36 -0.007306 0.096710 0.129825
37 -0.008063 -0.039030 -0.074557
38 0.025990 0.062931 -0.196980
39 -0.008519 -0.029490 0.077785
40 0.064683 0.035142 0.095971
41 -0.019377 0.014390 0.026291
42 -0.014562 0.104482 -0.153480
43 -0.033826 -0.064557 0.072753
44 0.097882 0.173691 0.063471
45 -0.024289 -0.056223 -0.086596
46 0.045003 0.012356 -0.170906
47 -0.023782 -0.044547 0.095102
48 -0.007298 0.142265 0.152071
49 0.013301 -0.043588 -0.106986
50 -0.008384 0.094544 -0.176336
51 -0.004114 -0.066167 0.093302
52 -0.002332 0.139195 0.214423
53 0.017234 -0.033668 -0.147631
54 0.005284 0.069136 -0.169550
55 0.071592 -0.039139 0.175096
56 -0.039989 0.050260 0.235720
57 0.003995 -0.042734 -0.118077
58 -0.021225 0.145335 -0.180494
59 0.005438 -0.000897 0.065817
60 0.023459 0.049520 0.139796
61 0.024844 -0.032516 -0.128722
62 -0.085711 0.062796 -0.134903
63 -0.001109 -0.020797 0.081598
64 -0.000611 0.077355 0.217174
65 -0.004470 -0.052813 -0.102023
66 -0.007885 0.106607 -0.135425
67 -0.011304 -0.047777 0.084243
68 -0.028045 0.108263 0.180721
69 -0.007594 0.013697 -0.078170
70 -0.005869 0.062646 -0.138536
71 -0.018253 0.004923 0.016783
72 0.050475 0.006641 0.184362
73 0.012065 -0.027711 -0.103906
74 -0.258209 0.055459 -0.180941
75 0.040264 -0.003619 0.016819
76 -0.006471 0.065477 0.249546
77 0.010260 -0.016733 -0.139201
78 0.020951 -0.036605 -0.113956
79 -0.014968 -0.058345 0.115104
80 0.029748 0.141201 0.244345
81 -0.018079 -0.040241 -0.106542
82 -0.007766 0.101230 -0.119919
83 0.017177 -0.044622 0.084209
84 0.025097 0.093672 0.161335
85 -0.031220 -0.034891 -0.159820
86 -0.012197 0.049049 -0.150394
87 -0.105948 -0.078173 0.216362
88 0.079982 0.035613 0.266575
89 -0.036940 -0.021787 -0.111386
90 0.312277 0.074044 -0.236865
91 -0.051494 -0.006574 0.059238
92 0.010354 0.074541 0.234532
93 -0.027031 -0.000692 -0.122480
94 0.069761 0.044677 -0.119671
95 -0.011103 -0.043909 0.093878
96 -0.006089 0.121004 0.177427
97 0.002084 -0.064428 0.001458
----------------------------------------
Tot -0.006177 2.193955 -0.102704
----------------------------------------
Max 0.312277
Res 0.095630 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.312277 constrained
Stress-tensor-Voigt (kbar): -159.12 -154.07 -163.70 0.23 0.02 0.18
(Free)E + p*V (eV/cell) -92130.8028
Target enthalpy (eV/cell) -92242.9332
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
1 6.841 1.857 -0.047 1.779 1.766 1.773 -0.109 -0.107 -0.108
0.008 0.009 0.007 0.007 0.006
3 6.847 1.856 -0.047 1.779 1.767 1.780 -0.109 -0.107 -0.110
0.009 0.009 0.007 0.007 0.006
5 6.831 1.859 -0.047 1.775 1.748 1.779 -0.107 -0.103 -0.109
0.008 0.008 0.007 0.006 0.006
7 6.829 1.861 -0.048 1.750 1.774 1.774 -0.105 -0.107 -0.107
0.008 0.008 0.007 0.007 0.006
9 6.817 1.868 -0.050 1.763 1.778 1.736 -0.103 -0.106 -0.103
0.008 0.008 0.006 0.007 0.006
11 6.848 1.859 -0.049 1.778 1.770 1.779 -0.110 -0.108 -0.109
0.008 0.009 0.007 0.007 0.006
13 6.840 1.859 -0.048 1.769 1.771 1.773 -0.107 -0.108 -0.106
0.008 0.009 0.007 0.007 0.006
15 6.842 1.855 -0.046 1.771 1.771 1.779 -0.108 -0.107 -0.109
0.009 0.008 0.007 0.007 0.006
17 6.840 1.858 -0.048 1.777 1.761 1.778 -0.109 -0.106 -0.108
0.008 0.008 0.007 0.007 0.006
19 6.847 1.856 -0.047 1.778 1.768 1.779 -0.109 -0.107 -0.109
0.008 0.009 0.007 0.007 0.006
21 6.839 1.858 -0.047 1.773 1.752 1.788 -0.108 -0.102 -0.111
0.009 0.008 0.007 0.006 0.006
23 6.827 1.862 -0.049 1.736 1.774 1.783 -0.100 -0.107 -0.108
0.008 0.008 0.007 0.007 0.006
25 6.764 1.836 -0.038 1.740 1.767 1.728 -0.102 -0.104 -0.094
0.006 0.006 0.007 0.006 0.007
27 6.838 1.864 -0.051 1.741 1.779 1.788 -0.100 -0.109 -0.110
0.008 0.008 0.007 0.007 0.006
29 6.771 1.835 -0.038 1.739 1.703 1.802 -0.102 -0.089 -0.112
0.006 0.006 0.006 0.007 0.007
31 6.834 1.858 -0.047 1.753 1.767 1.786 -0.105 -0.106 -0.110
0.008 0.008 0.007 0.007 0.006
33 6.839 1.859 -0.048 1.777 1.761 1.776 -0.109 -0.106 -0.108
0.008 0.008 0.007 0.007 0.006
35 6.847 1.856 -0.047 1.779 1.769 1.779 -0.109 -0.107 -0.109
0.008 0.009 0.007 0.007 0.006
37 6.831 1.859 -0.047 1.775 1.748 1.779 -0.107 -0.103 -0.109
0.008 0.008 0.007 0.006 0.006
39 6.830 1.861 -0.048 1.753 1.773 1.773 -0.105 -0.107 -0.107
0.008 0.008 0.007 0.007 0.006
41 6.765 1.833 -0.036 1.742 1.767 1.727 -0.102 -0.104 -0.094
0.006 0.006 0.007 0.006 0.007
43 6.836 1.864 -0.051 1.743 1.779 1.782 -0.100 -0.108 -0.109
0.008 0.008 0.007 0.007 0.006
45 6.835 1.859 -0.048 1.767 1.770 1.770 -0.107 -0.107 -0.105
0.008 0.008 0.006 0.007 0.006
47 6.846 1.856 -0.047 1.777 1.769 1.780 -0.109 -0.107 -0.110
0.009 0.009 0.007 0.007 0.006
49 6.852 1.855 -0.047 1.778 1.785 1.771 -0.110 -0.110 -0.108
0.009 0.009 0.007 0.007 0.006
51 6.849 1.857 -0.048 1.774 1.777 1.780 -0.110 -0.110 -0.109
0.008 0.009 0.007 0.007 0.006
53 6.852 1.857 -0.049 1.785 1.764 1.785 -0.111 -0.106 -0.112
0.009 0.009 0.007 0.007 0.006
55 6.838 1.876 -0.059 1.785 1.758 1.760 -0.114 -0.107 -0.101
0.009 0.009 0.008 0.007 0.007
57 6.844 1.859 -0.049 1.785 1.755 1.780 -0.110 -0.106 -0.107
0.008 0.009 0.007 0.007 0.006
59 6.819 1.863 -0.049 1.778 1.771 1.737 -0.108 -0.104 -0.105
0.009 0.008 0.006 0.007 0.006
61 6.845 1.861 -0.050 1.775 1.777 1.768 -0.110 -0.108 -0.106
0.008 0.009 0.007 0.007 0.006
63 6.836 1.858 -0.047 1.785 1.755 1.771 -0.110 -0.104 -0.108
0.008 0.009 0.007 0.007 0.006
65 6.855 1.856 -0.048 1.784 1.778 1.775 -0.111 -0.109 -0.109
0.009 0.009 0.007 0.007 0.006
67 6.843 1.858 -0.048 1.777 1.774 1.770 -0.109 -0.109 -0.107
0.009 0.008 0.006 0.007 0.006
69 6.839 1.858 -0.047 1.773 1.758 1.783 -0.110 -0.103 -0.109
0.009 0.008 0.007 0.007 0.006
71 6.784 1.850 -0.048 1.780 1.735 1.741 -0.102 -0.096 -0.112
0.009 0.007 0.005 0.009 0.004
73 6.839 1.872 -0.055 1.771 1.763 1.774 -0.111 -0.105 -0.108
0.009 0.009 0.007 0.007 0.006
75 6.767 1.842 -0.043 1.769 1.735 1.731 -0.097 -0.107 -0.097
0.008 0.009 0.007 0.006 0.005
77 6.836 1.865 -0.051 1.777 1.756 1.773 -0.112 -0.105 -0.105
0.008 0.009 0.006 0.007 0.006
79 6.845 1.872 -0.056 1.791 1.729 1.796 -0.114 -0.097 -0.116
0.009 0.009 0.007 0.008 0.007
81 6.856 1.857 -0.049 1.785 1.777 1.777 -0.112 -0.109 -0.109
0.009 0.009 0.007 0.007 0.006
83 6.842 1.858 -0.048 1.776 1.775 1.769 -0.109 -0.109 -0.107
0.009 0.008 0.006 0.007 0.006
85 6.852 1.857 -0.049 1.785 1.766 1.784 -0.111 -0.106 -0.111
0.009 0.009 0.007 0.007 0.006
87 6.840 1.877 -0.060 1.784 1.757 1.765 -0.114 -0.108 -0.102
0.009 0.009 0.008 0.007 0.007
89 6.838 1.872 -0.055 1.770 1.764 1.772 -0.111 -0.105 -0.107
0.009 0.009 0.007 0.007 0.006
91 6.769 1.850 -0.047 1.775 1.729 1.732 -0.099 -0.106 -0.098
0.008 0.009 0.007 0.006 0.005
93 6.838 1.860 -0.048 1.772 1.773 1.766 -0.110 -0.106 -0.105
0.008 0.009 0.007 0.007 0.006
95 6.836 1.860 -0.048 1.783 1.752 1.775 -0.110 -0.104 -0.109
0.008 0.009 0.007 0.007 0.006
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
2 11.162 0.295 0.265 1.980 1.979 1.974 1.975 1.975 0.004
0.004 0.006 0.005 0.005 0.227 0.234 0.231
4 11.181 0.320 0.256 1.980 1.980 1.974 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.232 0.232 0.231
6 11.170 0.303 0.265 1.980 1.980 1.975 1.975 1.975 0.004
0.004 0.005 0.005 0.005 0.227 0.234 0.233
8 11.223 0.386 0.237 1.980 1.980 1.972 1.977 1.972 0.005
0.005 0.006 0.006 0.006 0.235 0.234 0.221
10 11.178 0.321 0.259 1.981 1.981 1.974 1.976 1.974 0.004
0.003 0.005 0.005 0.005 0.223 0.233 0.232
12 11.184 0.316 0.262 1.980 1.981 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.005 0.230 0.233 0.235
14 11.169 0.298 0.271 1.979 1.979 1.975 1.976 1.974 0.004
0.005 0.005 0.005 0.005 0.227 0.234 0.231
16 11.169 0.304 0.264 1.979 1.980 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.229 0.232 0.232
18 11.168 0.298 0.266 1.981 1.979 1.974 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.228 0.235 0.232
20 11.175 0.312 0.261 1.981 1.979 1.974 1.975 1.975 0.004
0.005 0.006 0.005 0.005 0.230 0.234 0.231
22 11.173 0.306 0.264 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.228 0.232 0.234
24 11.194 0.351 0.270 1.980 1.974 1.971 1.978 1.969 0.005
0.007 0.006 0.006 0.005 0.224 0.228 0.219
26 11.191 0.331 0.261 1.978 1.978 1.975 1.977 1.974 0.005
0.005 0.006 0.005 0.006 0.225 0.234 0.234
28 11.195 0.356 0.270 1.976 1.978 1.974 1.974 1.969 0.006
0.006 0.005 0.004 0.007 0.224 0.221 0.224
30 11.185 0.321 0.262 1.980 1.978 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.006 0.227 0.236 0.232
32 11.203 0.350 0.250 1.980 1.979 1.977 1.973 1.973 0.005
0.005 0.006 0.005 0.006 0.237 0.216 0.240
34 11.165 0.295 0.268 1.980 1.979 1.974 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.228 0.235 0.232
36 11.177 0.314 0.260 1.981 1.979 1.974 1.975 1.975 0.004
0.005 0.006 0.005 0.005 0.230 0.233 0.230
38 11.169 0.302 0.265 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.227 0.233 0.233
40 11.220 0.379 0.240 1.980 1.980 1.972 1.977 1.972 0.005
0.005 0.006 0.006 0.006 0.236 0.234 0.221
42 11.193 0.336 0.257 1.978 1.978 1.975 1.977 1.974 0.005
0.005 0.006 0.005 0.006 0.225 0.233 0.234
44 11.201 0.364 0.265 1.976 1.978 1.974 1.975 1.969 0.006
0.006 0.005 0.004 0.007 0.224 0.221 0.225
46 11.171 0.302 0.269 1.980 1.980 1.974 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.229 0.233 0.231
48 11.174 0.305 0.264 1.980 1.980 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.230 0.233 0.233
50 11.179 0.304 0.267 1.979 1.980 1.974 1.977 1.973 0.004
0.004 0.005 0.005 0.006 0.231 0.235 0.234
52 11.155 0.278 0.277 1.979 1.979 1.975 1.976 1.974 0.004
0.005 0.005 0.005 0.006 0.227 0.234 0.232
54 11.163 0.271 0.288 1.978 1.978 1.975 1.975 1.974 0.005
0.004 0.005 0.004 0.006 0.230 0.233 0.236
56 11.165 0.261 0.298 1.982 1.980 1.972 1.974 1.975 0.002
0.004 0.006 0.006 0.004 0.229 0.237 0.235
58 11.200 0.290 0.299 1.980 1.973 1.974 1.975 1.973 0.004
0.007 0.006 0.004 0.004 0.236 0.240 0.234
60 11.183 0.327 0.259 1.980 1.979 1.975 1.975 1.974 0.004
0.004 0.006 0.006 0.006 0.227 0.231 0.232
62 11.197 0.350 0.251 1.979 1.980 1.972 1.976 1.973 0.005
0.005 0.006 0.006 0.007 0.228 0.234 0.226
64 11.162 0.290 0.272 1.979 1.979 1.974 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.228 0.232 0.233
66 11.166 0.287 0.279 1.979 1.978 1.974 1.975 1.975 0.004
0.005 0.005 0.005 0.005 0.229 0.234 0.230
68 11.160 0.289 0.272 1.979 1.979 1.974 1.975 1.975 0.004
0.004 0.005 0.005 0.006 0.227 0.234 0.231
70 11.178 0.327 0.259 1.980 1.979 1.975 1.973 1.973 0.005
0.005 0.007 0.006 0.006 0.229 0.221 0.235
72 11.196 0.324 0.271 1.979 1.978 1.975 1.974 1.977 0.003
0.004 0.006 0.006 0.006 0.215 0.240 0.240
74 11.228 0.381 0.300 1.977 1.983 1.977 1.965 1.972 0.004
0.003 0.007 0.005 0.006 0.219 0.215 0.216
76 11.192 0.327 0.268 1.978 1.978 1.975 1.974 1.976 0.004
0.004 0.006 0.006 0.006 0.214 0.237 0.238
78 11.221 0.392 0.294 1.986 1.972 1.959 1.976 1.981 0.002
0.006 0.006 0.008 0.005 0.215 0.209 0.211
80 11.161 0.263 0.294 1.981 1.981 1.974 1.974 1.974 0.003
0.002 0.006 0.006 0.005 0.228 0.236 0.235
82 11.172 0.286 0.284 1.979 1.978 1.974 1.975 1.975 0.004
0.005 0.005 0.005 0.005 0.230 0.236 0.230
84 11.159 0.286 0.274 1.979 1.979 1.974 1.975 1.975 0.004
0.004 0.005 0.005 0.006 0.227 0.234 0.232
86 11.165 0.266 0.293 1.978 1.978 1.975 1.976 1.974 0.005
0.004 0.004 0.004 0.006 0.231 0.235 0.237
88 11.161 0.269 0.293 1.982 1.979 1.973 1.974 1.975 0.002
0.004 0.006 0.006 0.004 0.227 0.235 0.233
90 11.232 0.380 0.303 1.976 1.982 1.977 1.965 1.973 0.004
0.003 0.007 0.005 0.006 0.218 0.216 0.217
92 11.200 0.338 0.264 1.978 1.978 1.975 1.975 1.976 0.004
0.004 0.006 0.006 0.006 0.212 0.238 0.240
94 11.206 0.351 0.255 1.979 1.980 1.972 1.976 1.973 0.005
0.005 0.006 0.006 0.006 0.231 0.235 0.227
96 11.164 0.292 0.272 1.979 1.979 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.226 0.233 0.234
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.352 0.583 0.024 0.122 0.057 0.058 0.169 0.211 0.209
0.198 0.196 0.177 0.188 0.158
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 123 MB
siesta: ==============================
Begin CG move = 2
==============================
outcoor: Atomic coordinates (fractional):
-0.00481573 0.49510434 0.00491818 1 1 O
-0.00479949 0.18508921 0.00489524 2 2 Zn
-0.00511566 0.24553346 0.17055958 1 3 O
-0.00515962 0.43504235 0.17151920 2 4 Zn
0.16467096 0.49375419 0.25509915 1 5 O
0.16170654 0.18692394 0.25476579 2 6 Zn
0.17004647 0.24565060 0.42229440 1 7 O
0.17277693 0.43569466 0.42156687 2 8 Zn
-0.00447720 0.48500753 0.50049515 1 9 O
-0.00454098 0.19610349 0.50442956 2 10 Zn
0.00029402 0.24515126 0.67256899 1 11 O
0.00210022 0.43486706 0.67103369 2 12 Zn
0.16915128 0.49436614 0.75364049 1 13 O
0.16174427 0.17493849 0.75578822 2 14 Zn
0.16203484 0.24402390 0.91902902 1 15 O
0.16074391 0.43430635 0.92023956 2 16 Zn
0.33151507 0.49526814 -0.00228829 1 17 O
0.32813862 0.18618117 0.00479264 2 18 Zn
0.32942941 0.24507914 0.17055536 1 19 O
0.32832917 0.43477865 0.16342507 2 20 Zn
0.49477108 0.49316684 0.25120381 1 21 O
0.49472207 0.18395259 0.25506412 2 22 Zn
0.49548516 0.23507884 0.42470307 1 23 O
0.49512680 0.42253723 0.41107507 2 24 Zn
0.34846812 0.51347370 0.51336432 1 25 O
0.32842267 0.16555275 0.50453054 2 26 Zn
0.33020766 0.22972803 0.66955902 1 27 O
0.32494712 0.41541396 0.67135857 2 28 Zn
0.49917302 0.50754418 0.73352779 1 29 O
0.49635260 0.17327375 0.75531442 2 30 Zn
0.49508731 0.24546183 0.91679329 1 31 O
0.49488423 0.43520375 0.91042766 2 32 Zn
0.65885056 0.49553788 -0.00261436 1 33 O
0.66180972 0.18699429 0.00481299 2 34 Zn
0.66014940 0.24523450 0.17080608 1 35 O
0.66115909 0.43485435 0.16332422 2 36 Zn
0.82493540 0.49348997 0.25513267 1 37 O
0.82785884 0.18690877 0.25474828 2 38 Zn
0.82155198 0.24528952 0.42260836 1 39 O
0.81774412 0.43549217 0.42168283 2 40 Zn
0.64400311 0.51241577 0.51301752 1 41 O
0.66198355 0.16562468 0.50468606 2 42 Zn
0.66347401 0.23005046 0.66990967 1 43 O
0.67361523 0.41582349 0.67124671 2 44 Zn
0.83169691 0.49303012 0.75248720 1 45 O
0.83564394 0.18263347 0.75538636 2 46 Zn
0.82856187 0.24475580 0.92008747 1 47 O
0.82935951 0.43456010 0.92007107 2 48 Zn
0.00026931 0.99534367 -0.00338229 1 49 O
-0.00387598 0.68461055 -0.01418502 2 50 Zn
-0.00496503 0.74580070 0.15078234 1 51 O
-0.00489531 0.93505705 0.16167585 2 52 Zn
0.15976820 0.99789208 0.24666837 1 53 O
0.15160499 0.68324330 0.24428625 2 54 Zn
0.13723472 0.75596036 0.40382419 1 55 O
0.15861352 0.94569283 0.41204946 2 56 Zn
0.00350166 1.00625589 0.50834133 1 57 O
-0.00369946 0.67421616 0.50582113 2 58 Zn
0.00033444 0.74263216 0.66882619 1 59 O
0.00349075 0.93436861 0.66997843 2 60 Zn
0.17371880 0.98479476 0.75273277 1 61 O
0.17348203 0.68413238 0.74636645 2 62 Zn
0.17148525 0.74282337 0.91284983 1 63 O
0.16999187 0.93379681 0.92067336 2 64 Zn
0.33156452 0.99711106 0.00701809 1 65 O
0.32481061 0.68430571 0.01489912 2 66 Zn
0.32905103 0.74448671 0.18097055 1 67 O
0.32920739 0.93449571 0.17126585 2 68 Zn
0.49539279 0.99182510 0.25811835 1 69 O
0.49493470 0.68284130 0.26371775 2 70 Zn
0.49854805 0.72530933 0.44139926 1 71 O
0.50358677 0.92472373 0.42010478 2 72 Zn
0.33214367 0.97359385 0.50245049 1 73 O
0.29710969 0.71394022 0.48681211 2 74 Zn
0.35705575 0.72462048 0.66149796 1 75 O
0.33901119 0.92417700 0.67086325 2 76 Zn
0.50458584 0.98045439 0.75702235 1 77 O
0.50416382 0.70405541 0.79340949 2 78 Zn
0.49794554 0.75584343 0.95214240 1 79 O
0.50257807 0.94501083 0.92946196 2 80 Zn
0.67118062 0.99818573 0.00871437 1 81 O
0.67199967 0.68428649 0.01529206 2 82 Zn
0.66100990 0.74455365 0.18105100 1 83 O
0.66150886 0.93455337 0.17191652 2 84 Zn
0.83154450 0.99792599 0.24729216 1 85 O
0.83819685 0.68285668 0.24379932 2 86 Zn
0.85907027 0.75660882 0.40192917 1 87 O
0.84881693 0.94615277 0.41218902 2 88 Zn
0.67362955 0.97390133 0.50244247 1 89 O
0.70066298 0.71326128 0.48655117 2 90 Zn
0.64427949 0.72494988 0.66037434 1 91 O
0.67141197 0.92468687 0.67116592 2 92 Zn
0.83475142 0.99053536 0.75306668 1 93 O
0.82734645 0.68323739 0.74580083 2 94 Zn
0.82214313 0.74401994 0.91135975 1 95 O
0.83054122 0.93449902 0.91993566 2 96 Zn
0.49790947 0.60813425 0.58817265 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 2 = 18
superc: Number of atoms, orbitals, and projectors: 1746 24426 27936
outcell: Unit cell vectors (Ang):
9.652500 0.000000 0.000000
0.000000 10.400000 0.000000
0.000000 0.000000 11.258330
outcell: Cell vector modules (Ang) : 9.652500 10.400000 11.258330
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 1130.1787
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 -92242.9590 -92242.9979 -92243.0123 0.0229 -2.9184
Dipole moment in 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 -92242.9635 -92242.9530 -92242.9677 0.0106 -2.9213
Dipole moment in 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 -92242.9585 -92242.9679 -92242.9814 0.0069 -2.9202
Dipole moment in 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 -92242.9563 -92242.9586 -92242.9726 0.0022 -2.9190
Dipole moment in 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 -92242.9562 -92242.9561 -92242.9707 0.0018 -2.9189
Dipole moment in 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 -92242.9562 -92242.9555 -92242.9702 0.0008 -2.9189
Dipole moment in 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 -92242.9562 -92242.9555 -92242.9701 0.0008 -2.9189
Dipole moment in 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 -92242.9561 -92242.9556 -92242.9702 0.0003 -2.9189
Dipole moment in 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) = -92242.9558
siesta: Atomic forces (eV/Ang):
1 0.001354 0.021257 0.029823
2 0.001812 0.006799 -0.024045
3 -0.003365 0.022686 -0.016594
4 0.002257 -0.000582 0.025936
5 0.009633 0.012757 0.023292
6 -0.020697 -0.007304 -0.037935
7 0.007147 0.027821 -0.020502
8 0.009166 0.009924 0.022867
9 -0.004868 0.003226 0.018812
10 -0.015197 -0.004779 -0.044424
11 0.000136 0.010131 0.000065
12 -0.002883 0.022509 0.017304
13 0.007803 0.008996 0.013511
14 -0.006525 0.000079 -0.019358
15 0.007736 0.013670 -0.025083
16 -0.006835 0.006246 0.023440
17 0.014609 0.013947 0.012623
18 -0.013080 0.018743 -0.037964
19 0.003412 0.021081 -0.006998
20 0.004774 0.024975 -0.000126
21 0.002022 0.014262 0.035607
22 0.003251 0.007259 -0.030069
23 0.003124 0.016204 -0.016701
24 0.002864 0.012185 0.024917
25 -0.023198 0.010557 0.028167
26 -0.006228 0.024750 -0.036687
27 0.009856 -0.007703 -0.033541
28 -0.034612 0.040888 0.004340
29 0.005791 0.038999 0.035013
30 -0.006819 -0.015648 -0.025235
31 -0.000044 0.026306 -0.029899
32 0.008695 0.030223 -0.033193
33 -0.000436 0.017169 0.008807
34 0.000651 -0.020044 -0.037537
35 -0.005022 0.021772 -0.009210
36 -0.002694 0.018095 -0.003330
37 -0.006853 0.011621 0.021310
38 0.015724 -0.011188 -0.036019
39 -0.011394 0.023235 -0.019330
40 -0.004026 0.002436 0.011301
41 0.046499 0.006658 0.024572
42 -0.003258 0.029703 -0.024788
43 -0.009828 0.002733 -0.024934
44 0.033539 0.025056 -0.002973
45 -0.014669 0.013033 0.020897
46 0.011445 -0.022991 -0.024902
47 -0.008478 0.016191 -0.013693
48 0.012348 0.019159 0.015365
49 0.009242 0.023418 0.011896
50 0.003953 0.012824 -0.037907
51 -0.001191 0.011605 -0.025903
52 -0.004140 0.021347 0.033887
53 0.001466 0.023424 -0.005790
54 -0.008794 -0.007368 -0.015195
55 -0.018404 0.022975 0.001109
56 -0.024048 0.005877 0.056461
57 0.004879 0.014935 0.016855
58 0.001275 0.032991 -0.038520
59 0.002060 0.035068 -0.026368
60 0.000902 -0.000778 0.006077
61 0.012514 0.022267 0.006921
62 -0.020346 0.004912 -0.027974
63 0.016282 0.026656 -0.025316
64 -0.005395 -0.005964 0.037475
65 -0.012620 0.017765 0.019138
66 -0.030210 0.017435 -0.019768
67 0.008701 0.022211 -0.018562
68 -0.005454 0.015965 0.023537
69 -0.005036 0.044132 0.028628
70 -0.003006 -0.016198 -0.023344
71 -0.004579 0.007714 -0.028546
72 0.017118 -0.022518 0.026165
73 0.006834 0.014929 0.020812
74 -0.127664 0.026854 -0.051658
75 0.007019 0.006041 -0.019524
76 -0.005153 0.017927 0.054677
77 0.005809 0.024005 -0.000143
78 -0.001248 -0.028094 -0.022044
79 -0.005878 0.021017 0.000426
80 0.005467 0.025167 0.055738
81 0.006798 0.021589 0.020488
82 0.014677 0.012464 -0.010644
83 -0.008078 0.023252 -0.019402
84 0.004813 0.010500 0.019866
85 -0.010516 0.021013 -0.012763
86 0.003949 -0.020589 -0.009529
87 -0.008456 0.006623 0.019098
88 0.041990 -0.004945 0.058895
89 -0.006416 0.016810 0.014280
90 0.138802 0.025799 -0.066940
91 0.007461 0.004263 -0.012869
92 0.003591 0.017410 0.046089
93 -0.011109 0.034938 0.009189
94 0.015321 -0.011753 -0.016562
95 -0.020449 0.016893 -0.021092
96 0.001557 0.016824 0.026474
97 -0.000003 -0.042831 0.047612
----------------------------------------
Tot 0.008926 1.169901 -0.111672
----------------------------------------
Max 0.138802
Res 0.023450 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.138802 constrained
Stress-tensor-Voigt (kbar): -168.82 -148.91 -159.77 0.16 0.02 0.03
(Free)E + p*V (eV/cell) -92130.6929
Target enthalpy (eV/cell) -92242.9704
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
1 6.841 1.857 -0.047 1.780 1.767 1.771 -0.110 -0.107 -0.107
0.008 0.009 0.007 0.007 0.006
3 6.847 1.856 -0.047 1.780 1.768 1.778 -0.109 -0.107 -0.109
0.009 0.009 0.007 0.007 0.006
5 6.831 1.859 -0.047 1.777 1.748 1.778 -0.108 -0.103 -0.108
0.008 0.008 0.007 0.006 0.006
7 6.829 1.861 -0.048 1.750 1.775 1.773 -0.105 -0.107 -0.107
0.008 0.008 0.007 0.007 0.006
9 6.817 1.868 -0.050 1.764 1.779 1.734 -0.104 -0.106 -0.103
0.009 0.008 0.006 0.007 0.006
11 6.848 1.859 -0.049 1.780 1.771 1.777 -0.110 -0.108 -0.108
0.008 0.009 0.007 0.007 0.006
13 6.841 1.859 -0.048 1.771 1.772 1.772 -0.108 -0.108 -0.105
0.008 0.009 0.007 0.007 0.006
15 6.842 1.855 -0.046 1.772 1.771 1.777 -0.109 -0.107 -0.108
0.009 0.008 0.007 0.007 0.006
17 6.840 1.858 -0.048 1.779 1.762 1.776 -0.109 -0.107 -0.108
0.008 0.008 0.007 0.007 0.006
19 6.847 1.856 -0.047 1.779 1.769 1.778 -0.110 -0.107 -0.109
0.008 0.009 0.007 0.007 0.006
21 6.840 1.858 -0.047 1.775 1.752 1.786 -0.109 -0.102 -0.111
0.009 0.008 0.007 0.006 0.006
23 6.827 1.862 -0.049 1.737 1.775 1.781 -0.100 -0.107 -0.107
0.008 0.008 0.006 0.007 0.006
25 6.765 1.836 -0.038 1.740 1.767 1.729 -0.102 -0.104 -0.094
0.006 0.006 0.007 0.006 0.007
27 6.838 1.864 -0.051 1.742 1.779 1.786 -0.101 -0.109 -0.109
0.008 0.008 0.007 0.007 0.006
29 6.771 1.835 -0.038 1.739 1.704 1.801 -0.102 -0.090 -0.112
0.006 0.006 0.006 0.007 0.007
31 6.834 1.858 -0.047 1.755 1.767 1.784 -0.106 -0.106 -0.109
0.009 0.008 0.007 0.007 0.006
33 6.839 1.859 -0.048 1.778 1.761 1.774 -0.109 -0.107 -0.107
0.008 0.008 0.007 0.007 0.006
35 6.847 1.856 -0.047 1.780 1.769 1.777 -0.110 -0.108 -0.109
0.008 0.009 0.007 0.007 0.006
37 6.831 1.860 -0.047 1.776 1.748 1.778 -0.107 -0.103 -0.108
0.008 0.008 0.007 0.007 0.006
39 6.829 1.862 -0.048 1.753 1.774 1.771 -0.105 -0.107 -0.106
0.008 0.008 0.007 0.007 0.006
41 6.765 1.833 -0.036 1.742 1.767 1.728 -0.102 -0.104 -0.094
0.006 0.006 0.007 0.006 0.007
43 6.835 1.864 -0.051 1.745 1.779 1.780 -0.101 -0.108 -0.109
0.009 0.008 0.007 0.007 0.006
45 6.835 1.859 -0.048 1.768 1.771 1.769 -0.108 -0.107 -0.105
0.008 0.008 0.006 0.007 0.006
47 6.846 1.856 -0.047 1.778 1.770 1.778 -0.110 -0.107 -0.109
0.009 0.008 0.007 0.007 0.006
49 6.852 1.855 -0.047 1.779 1.786 1.769 -0.111 -0.110 -0.107
0.009 0.008 0.007 0.007 0.006
51 6.849 1.857 -0.048 1.775 1.778 1.778 -0.110 -0.110 -0.108
0.008 0.009 0.007 0.007 0.006
53 6.852 1.857 -0.049 1.786 1.765 1.783 -0.111 -0.106 -0.111
0.009 0.009 0.007 0.007 0.006
55 6.840 1.876 -0.059 1.786 1.760 1.759 -0.115 -0.108 -0.101
0.009 0.009 0.008 0.007 0.007
57 6.845 1.860 -0.049 1.786 1.756 1.778 -0.111 -0.107 -0.107
0.008 0.009 0.007 0.007 0.006
59 6.820 1.863 -0.049 1.780 1.772 1.735 -0.108 -0.104 -0.104
0.009 0.008 0.006 0.007 0.006
61 6.845 1.861 -0.050 1.776 1.778 1.766 -0.110 -0.108 -0.105
0.008 0.009 0.007 0.007 0.006
63 6.836 1.858 -0.047 1.786 1.755 1.770 -0.110 -0.105 -0.107
0.008 0.009 0.007 0.007 0.006
65 6.855 1.856 -0.049 1.786 1.779 1.773 -0.112 -0.109 -0.108
0.009 0.009 0.007 0.007 0.006
67 6.843 1.858 -0.048 1.779 1.775 1.768 -0.110 -0.109 -0.106
0.009 0.008 0.006 0.007 0.006
69 6.839 1.858 -0.047 1.775 1.759 1.781 -0.110 -0.104 -0.109
0.009 0.008 0.007 0.007 0.006
71 6.783 1.849 -0.048 1.780 1.735 1.741 -0.102 -0.096 -0.112
0.009 0.007 0.005 0.009 0.004
73 6.839 1.872 -0.055 1.772 1.764 1.771 -0.112 -0.105 -0.107
0.009 0.009 0.007 0.007 0.006
75 6.767 1.842 -0.042 1.769 1.734 1.731 -0.097 -0.107 -0.097
0.008 0.008 0.007 0.006 0.005
77 6.836 1.865 -0.050 1.778 1.757 1.771 -0.112 -0.105 -0.105
0.008 0.009 0.006 0.007 0.006
79 6.845 1.872 -0.056 1.793 1.729 1.794 -0.114 -0.097 -0.115
0.009 0.009 0.007 0.008 0.007
81 6.857 1.857 -0.049 1.787 1.778 1.775 -0.112 -0.109 -0.108
0.009 0.009 0.007 0.007 0.006
83 6.842 1.858 -0.048 1.778 1.775 1.767 -0.110 -0.109 -0.106
0.009 0.008 0.006 0.007 0.006
85 6.852 1.857 -0.049 1.786 1.767 1.781 -0.111 -0.106 -0.111
0.009 0.009 0.007 0.007 0.006
87 6.842 1.878 -0.060 1.786 1.758 1.764 -0.115 -0.108 -0.101
0.009 0.009 0.008 0.007 0.007
89 6.838 1.872 -0.055 1.771 1.765 1.770 -0.111 -0.106 -0.107
0.009 0.009 0.007 0.007 0.006
91 6.769 1.849 -0.047 1.775 1.729 1.731 -0.099 -0.106 -0.098
0.008 0.009 0.007 0.006 0.005
93 6.838 1.860 -0.048 1.773 1.773 1.764 -0.110 -0.107 -0.104
0.008 0.009 0.007 0.007 0.006
95 6.836 1.860 -0.048 1.784 1.752 1.773 -0.110 -0.104 -0.108
0.008 0.009 0.007 0.007 0.006
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
2 11.162 0.296 0.265 1.980 1.979 1.975 1.975 1.975 0.004
0.004 0.006 0.005 0.005 0.227 0.234 0.231
4 11.181 0.320 0.256 1.980 1.980 1.974 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.232 0.232 0.231
6 11.170 0.303 0.265 1.980 1.980 1.975 1.975 1.975 0.004
0.004 0.005 0.005 0.005 0.227 0.234 0.233
8 11.225 0.388 0.236 1.980 1.980 1.973 1.977 1.972 0.005
0.005 0.006 0.006 0.006 0.235 0.234 0.221
10 11.178 0.322 0.259 1.981 1.981 1.974 1.975 1.974 0.004
0.003 0.005 0.005 0.005 0.223 0.233 0.232
12 11.184 0.316 0.263 1.980 1.981 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.005 0.230 0.233 0.235
14 11.169 0.297 0.272 1.979 1.979 1.975 1.975 1.974 0.004
0.005 0.006 0.005 0.005 0.227 0.234 0.232
16 11.169 0.304 0.264 1.979 1.980 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.229 0.232 0.233
18 11.168 0.298 0.266 1.981 1.980 1.975 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.228 0.235 0.233
20 11.175 0.312 0.260 1.981 1.979 1.974 1.975 1.975 0.004
0.004 0.006 0.005 0.005 0.230 0.233 0.231
22 11.173 0.306 0.264 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.006 0.228 0.232 0.234
24 11.195 0.353 0.269 1.980 1.974 1.971 1.978 1.969 0.005
0.007 0.006 0.006 0.005 0.224 0.228 0.219
26 11.191 0.331 0.261 1.978 1.978 1.975 1.977 1.974 0.005
0.005 0.006 0.005 0.006 0.224 0.233 0.235
28 11.195 0.355 0.270 1.976 1.978 1.974 1.974 1.969 0.006
0.006 0.005 0.004 0.007 0.223 0.221 0.224
30 11.184 0.320 0.263 1.980 1.979 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.006 0.227 0.236 0.232
32 11.202 0.348 0.251 1.980 1.979 1.977 1.972 1.973 0.005
0.005 0.006 0.005 0.006 0.237 0.216 0.240
34 11.165 0.295 0.268 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.227 0.235 0.233
36 11.177 0.314 0.260 1.981 1.979 1.974 1.975 1.975 0.004
0.004 0.006 0.005 0.005 0.230 0.233 0.231
38 11.169 0.302 0.265 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.227 0.233 0.233
40 11.222 0.382 0.238 1.980 1.980 1.972 1.977 1.972 0.005
0.005 0.006 0.006 0.006 0.236 0.234 0.221
42 11.193 0.336 0.257 1.978 1.978 1.975 1.977 1.974 0.005
0.005 0.006 0.005 0.006 0.225 0.233 0.234
44 11.200 0.364 0.265 1.976 1.978 1.974 1.974 1.970 0.006
0.006 0.005 0.004 0.007 0.224 0.221 0.226
46 11.171 0.301 0.269 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.228 0.233 0.231
48 11.173 0.305 0.264 1.980 1.980 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.230 0.233 0.233
50 11.178 0.304 0.267 1.979 1.980 1.974 1.977 1.973 0.004
0.004 0.005 0.005 0.006 0.230 0.235 0.234
52 11.155 0.278 0.277 1.979 1.979 1.975 1.976 1.974 0.004
0.005 0.005 0.005 0.006 0.227 0.234 0.232
54 11.162 0.270 0.288 1.978 1.978 1.976 1.975 1.974 0.005
0.004 0.005 0.004 0.006 0.230 0.233 0.236
56 11.165 0.262 0.298 1.982 1.980 1.973 1.974 1.975 0.002
0.004 0.006 0.006 0.004 0.228 0.237 0.235
58 11.199 0.291 0.299 1.980 1.973 1.974 1.975 1.973 0.003
0.007 0.006 0.004 0.004 0.236 0.240 0.234
60 11.182 0.326 0.259 1.980 1.979 1.975 1.974 1.974 0.004
0.004 0.006 0.006 0.006 0.227 0.230 0.233
62 11.198 0.352 0.251 1.979 1.980 1.972 1.976 1.973 0.005
0.004 0.006 0.006 0.007 0.228 0.234 0.226
64 11.162 0.290 0.272 1.979 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.228 0.232 0.234
66 11.166 0.287 0.280 1.979 1.978 1.974 1.975 1.975 0.004
0.005 0.006 0.005 0.005 0.229 0.234 0.230
68 11.161 0.289 0.272 1.979 1.979 1.975 1.975 1.975 0.004
0.004 0.005 0.005 0.006 0.227 0.234 0.231
70 11.178 0.326 0.259 1.980 1.979 1.976 1.972 1.973 0.005
0.004 0.007 0.006 0.006 0.229 0.221 0.236
72 11.195 0.322 0.272 1.979 1.978 1.975 1.974 1.976 0.003
0.003 0.006 0.006 0.006 0.215 0.240 0.240
74 11.225 0.378 0.301 1.976 1.983 1.978 1.965 1.972 0.004
0.003 0.007 0.005 0.006 0.219 0.215 0.215
76 11.191 0.326 0.269 1.978 1.978 1.975 1.974 1.976 0.004
0.004 0.006 0.006 0.006 0.214 0.237 0.239
78 11.221 0.392 0.294 1.986 1.972 1.959 1.976 1.981 0.002
0.006 0.006 0.008 0.005 0.215 0.209 0.212
80 11.160 0.263 0.294 1.981 1.981 1.974 1.973 1.974 0.003
0.002 0.006 0.006 0.005 0.228 0.236 0.235
82 11.172 0.286 0.284 1.979 1.978 1.974 1.975 1.975 0.004
0.005 0.005 0.005 0.005 0.230 0.236 0.230
84 11.159 0.286 0.274 1.979 1.979 1.975 1.975 1.975 0.004
0.004 0.005 0.005 0.006 0.227 0.233 0.232
86 11.165 0.265 0.294 1.978 1.978 1.976 1.975 1.974 0.005
0.004 0.004 0.004 0.006 0.230 0.234 0.237
88 11.161 0.269 0.292 1.982 1.980 1.973 1.974 1.975 0.002
0.004 0.006 0.006 0.004 0.226 0.235 0.233
90 11.229 0.378 0.304 1.976 1.982 1.977 1.964 1.973 0.004
0.003 0.007 0.005 0.006 0.218 0.216 0.216
92 11.199 0.337 0.264 1.978 1.978 1.975 1.975 1.976 0.004
0.004 0.006 0.006 0.006 0.212 0.238 0.240
94 11.208 0.354 0.254 1.979 1.980 1.972 1.976 1.973 0.005
0.004 0.006 0.006 0.006 0.231 0.235 0.227
96 11.164 0.291 0.273 1.979 1.979 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.226 0.233 0.234
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.350 0.581 0.024 0.122 0.057 0.059 0.169 0.211 0.209
0.198 0.196 0.178 0.188 0.159
mulliken: Qtot = 867.000
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0092
* Maximum dynamic memory allocated = 124 MB
siesta: ==============================
Begin CG move = 3
==============================
outcoor: Atomic coordinates (fractional):
-0.00479254 0.49542084 0.00535009 1 1 O
-0.00478600 0.18509770 0.00475598 2 2 Zn
-0.00515908 0.24586838 0.17025897 1 3 O
-0.00513104 0.43497773 0.17169268 2 4 Zn
0.16479481 0.49396149 0.25544851 1 5 O
0.16146528 0.18677150 0.25449686 2 6 Zn
0.17013370 0.24603450 0.42197625 1 7 O
0.17296632 0.43578397 0.42174189 2 8 Zn
-0.00454066 0.48510911 0.50077445 1 9 O
-0.00472440 0.19599628 0.50407793 2 10 Zn
0.00030716 0.24535550 0.67244806 1 11 O
0.00203920 0.43503177 0.67111197 2 12 Zn
0.16925575 0.49455867 0.75390336 1 13 O
0.16167496 0.17487081 0.75569178 2 14 Zn
0.16212044 0.24424760 0.91865035 1 15 O
0.16063600 0.43428997 0.92038033 2 16 Zn
0.33171432 0.49550485 -0.00203347 1 17 O
0.32800997 0.18631161 0.00452091 2 18 Zn
0.32946891 0.24538815 0.17036799 1 19 O
0.32838055 0.43498990 0.16332037 2 20 Zn
0.49479760 0.49340161 0.25168860 1 21 O
0.49476097 0.18396507 0.25486627 2 22 Zn
0.49552624 0.23535021 0.42442399 1 23 O
0.49516911 0.42262792 0.41127942 2 24 Zn
0.34810191 0.51360014 0.51368176 1 25 O
0.32832889 0.16573660 0.50422996 2 26 Zn
0.33031610 0.22971179 0.66908241 1 27 O
0.32454091 0.41574836 0.67134922 2 28 Zn
0.49925231 0.50803505 0.73393811 1 29 O
0.49628454 0.17302362 0.75518401 2 30 Zn
0.49508454 0.24581650 0.91638467 1 31 O
0.49499252 0.43546771 0.90996614 2 32 Zn
0.65883879 0.49581516 -0.00240210 1 33 O
0.66180171 0.18670750 0.00453988 2 34 Zn
0.66008996 0.24555268 0.17059296 1 35 O
0.66113765 0.43499006 0.16318305 2 36 Zn
0.82484839 0.49368186 0.25545959 1 37 O
0.82803638 0.18670898 0.25449850 2 38 Zn
0.82139911 0.24562555 0.42230321 1 39 O
0.81760915 0.43548252 0.42173381 2 40 Zn
0.64468501 0.51248973 0.51328853 1 41 O
0.66195765 0.16587903 0.50452504 2 42 Zn
0.66337047 0.23014934 0.66954024 1 43 O
0.67399161 0.41599272 0.67115694 2 44 Zn
0.83151753 0.49325900 0.75281811 1 45 O
0.83575816 0.18231415 0.75524536 2 46 Zn
0.82846629 0.24501394 0.91983438 1 47 O
0.82953843 0.43467630 0.92011440 2 48 Zn
0.00038468 0.99569172 -0.00313952 1 49 O
-0.00381572 0.68467208 -0.01448338 2 50 Zn
-0.00497768 0.74601670 0.15038102 1 51 O
-0.00494949 0.93520515 0.16191042 2 52 Zn
0.15977087 0.99823642 0.24673261 1 53 O
0.15147825 0.68306768 0.24423813 2 54 Zn
0.13688882 0.75630403 0.40367687 1 55 O
0.15832499 0.94571238 0.41251093 2 56 Zn
0.00356609 1.00649634 0.50865513 1 57 O
-0.00366854 0.67448392 0.50553995 2 58 Zn
0.00035602 0.74309322 0.66844149 1 59 O
0.00348576 0.93430362 0.66992042 2 60 Zn
0.17386954 0.98511848 0.75293183 1 61 O
0.17329659 0.68412742 0.74617232 2 62 Zn
0.17171608 0.74319349 0.91247028 1 63 O
0.16993370 0.93364914 0.92093780 2 64 Zn
0.33138969 0.99739644 0.00734461 1 65 O
0.32439147 0.68441954 0.01479383 2 66 Zn
0.32918580 0.74482526 0.18066913 1 67 O
0.32916583 0.93459418 0.17139157 2 68 Zn
0.49532952 0.99239303 0.25853783 1 69 O
0.49490648 0.68257751 0.26357604 2 70 Zn
0.49850607 0.72540953 0.44103561 1 71 O
0.50376853 0.92442232 0.42022809 2 72 Zn
0.33222712 0.97381779 0.50279112 1 73 O
0.29558468 0.71422804 0.48635626 2 74 Zn
0.35711131 0.72470206 0.66124736 1 75 O
0.33895312 0.92430752 0.67130110 2 76 Zn
0.50465717 0.98078768 0.75714757 1 77 O
0.50412422 0.70372345 0.79324728 2 78 Zn
0.49787941 0.75618154 0.95204629 1 79 O
0.50261748 0.94520390 0.92989309 2 80 Zn
0.67129872 0.99851509 0.00906116 1 81 O
0.67222586 0.68434708 0.01529063 2 82 Zn
0.66087462 0.74490432 0.18073908 1 83 O
0.66153715 0.93459522 0.17200698 2 84 Zn
0.83142753 0.99824005 0.24728142 1 85 O
0.83826480 0.68253300 0.24381003 2 86 Zn
0.85907289 0.75677592 0.40195899 1 87 O
0.84932369 0.94604765 0.41266063 2 88 Zn
0.67358022 0.97414341 0.50271390 1 89 O
0.70228184 0.71353092 0.48595855 2 90 Zn
0.64443191 0.72501215 0.66016892 1 91 O
0.67146435 0.92480621 0.67151516 2 92 Zn
0.83462610 0.99099438 0.75328580 1 93 O
0.82748022 0.68305253 0.74571514 2 94 Zn
0.82186645 0.74428440 0.91101769 1 95 O
0.83056746 0.93459511 0.92009135 2 96 Zn
0.49790821 0.60763251 0.58874910 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 2 = 18
superc: Number of atoms, orbitals, and projectors: 1746 24426 27936
outcell: Unit cell vectors (Ang):
9.652500 0.000000 0.000000
0.000000 10.400000 0.000000
0.000000 0.000000 11.258330
outcell: Cell vector modules (Ang) : 9.652500 10.400000 11.258330
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 1130.1787
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 -92242.9540 -92242.8886 -92242.9031 0.0243 -2.9201
Dipole moment in 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 -92242.9693 -92242.9463 -92242.9619 0.0123 -2.9185
Dipole moment in 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 -92242.9549 -92242.9211 -92242.9344 0.0114 -2.9191
Dipole moment in 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 -92242.9543 -92242.9221 -92242.9364 0.0111 -2.9192
Dipole moment in 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 -92242.9525 -92242.9485 -92242.9629 0.0016 -2.9203
Dipole moment in 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 -92242.9523 -92242.9499 -92242.9648 0.0010 -2.9200
Dipole moment in 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 -92242.9522 -92242.9513 -92242.9662 0.0006 -2.9197
Dipole moment in 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 -92242.9523 -92242.9516 -92242.9666 0.0003 -2.9199
Dipole moment in 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) = -92242.9516
siesta: Atomic forces (eV/Ang):
1 0.005696 0.003746 -0.011348
2 -0.005980 0.045467 -0.038315
3 -0.001757 -0.011119 -0.003945
4 0.000114 0.044959 0.033433
5 0.001624 -0.006016 -0.015205
6 0.045640 0.061694 0.009478
7 -0.031088 -0.019155 -0.010688
8 -0.024090 -0.000437 0.014204
9 0.001743 0.025092 -0.005655
10 0.022672 0.074601 0.034137
11 -0.004230 -0.001940 -0.026761
12 -0.001464 -0.000800 0.028710
13 -0.037653 0.000671 0.015043
14 0.020756 0.058691 -0.041413
15 -0.021024 0.002174 0.004047
16 0.024778 0.031392 0.039143
17 0.000891 -0.010600 -0.050590
18 0.028763 0.036782 0.015758
19 -0.020904 -0.001637 -0.004341
20 0.014993 -0.022339 0.055969
21 0.004309 -0.043170 -0.019066
22 -0.009325 0.043036 -0.010312
23 -0.003977 -0.002651 -0.004358
24 -0.004206 0.033456 0.038735
25 0.027533 0.026494 0.002991
26 0.013999 -0.000302 -0.012712
27 -0.015467 0.045023 0.021811
28 -0.014470 -0.090145 0.017318
29 0.004480 -0.025017 0.010190
30 -0.003544 0.058251 -0.039615
31 0.001129 0.004636 -0.006557
32 0.000764 -0.001660 0.041447
33 0.003048 -0.009446 -0.042701
34 -0.014948 0.079092 0.015924
35 0.023399 -0.008065 -0.013547
36 -0.013706 -0.007364 0.050327
37 -0.001444 -0.015250 -0.024396
38 -0.043931 0.060647 0.005072
39 0.008560 -0.027109 -0.017351
40 0.033974 0.013954 0.022687
41 -0.025499 0.038053 0.001739
42 -0.010788 -0.041863 -0.027031
43 0.005217 0.026056 0.030459
44 0.004624 -0.050879 0.024323
45 0.028579 -0.015957 -0.002549
46 -0.009404 0.057512 -0.015491
47 0.007342 -0.004808 -0.000192
48 -0.021637 0.005919 0.058765
49 -0.010018 -0.022380 -0.005012
50 -0.013644 0.021202 -0.019063
51 -0.012497 -0.005853 0.028091
52 0.006498 -0.001669 0.000767
53 -0.009466 -0.040248 0.053213
54 0.032133 0.052865 -0.059827
55 -0.170778 0.060814 -0.141481
56 0.051795 0.058036 -0.070268
57 0.004578 0.011165 0.017884
58 -0.006095 -0.083986 0.039882
59 -0.011276 -0.009717 -0.013465
60 0.004969 0.049168 0.088835
61 -0.043588 -0.022026 0.017473
62 0.014420 0.029382 -0.021280
63 -0.034636 -0.016349 -0.011222
64 0.008035 0.052553 -0.012214
65 -0.003040 0.002563 -0.016161
66 0.011250 0.016049 -0.013898
67 -0.039933 -0.019955 0.028272
68 0.022767 0.026147 0.043599
69 0.008136 -0.017180 -0.004976
70 -0.002787 0.063436 0.017582
71 0.002736 -0.038973 0.047619
72 -0.017590 0.020547 0.028622
73 -0.003266 -0.009874 -0.008997
74 0.393573 -0.101667 0.212956
75 -0.019255 0.001873 -0.040812
76 0.024018 -0.033520 -0.043375
77 0.002155 -0.014394 0.042748
78 0.006534 0.087039 0.068288
79 -0.004697 -0.030126 -0.025263
80 -0.011430 -0.003250 -0.037501
81 0.012171 -0.028491 -0.005877
82 -0.043610 0.032229 -0.040244
83 0.038932 -0.022998 0.038910
84 -0.041761 0.026895 0.054293
85 0.009850 -0.044245 0.070559
86 -0.013668 0.059618 -0.068639
87 0.219818 0.074397 -0.188631
88 -0.084786 0.063850 -0.086922
89 0.039275 0.004704 -0.002038
90 -0.438023 -0.122345 0.273661
91 0.018002 0.004157 -0.044858
92 -0.008694 -0.032221 -0.025713
93 0.031352 -0.024004 -0.005823
94 -0.009676 0.063338 -0.037484
95 0.021985 0.005630 0.005545
96 0.012431 0.009045 0.027065
97 0.021681 0.134203 -0.161081
----------------------------------------
Tot -0.041029 0.745101 0.141307
----------------------------------------
Max 0.438023
Res 0.057118 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.438023 constrained
Stress-tensor-Voigt (kbar): -166.31 -150.85 -159.16 0.13 0.23 0.14
(Free)E + p*V (eV/cell) -92130.9674
Target enthalpy (eV/cell) -92242.9666
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
1 6.840 1.857 -0.047 1.780 1.767 1.771 -0.109 -0.107 -0.107
0.008 0.009 0.007 0.007 0.006
3 6.848 1.856 -0.047 1.780 1.769 1.779 -0.109 -0.108 -0.109
0.009 0.009 0.007 0.007 0.006
5 6.831 1.859 -0.047 1.776 1.749 1.778 -0.107 -0.103 -0.109
0.008 0.008 0.007 0.006 0.006
7 6.829 1.861 -0.048 1.750 1.776 1.773 -0.105 -0.107 -0.107
0.008 0.008 0.007 0.007 0.006
9 6.816 1.868 -0.050 1.763 1.778 1.734 -0.104 -0.106 -0.103
0.008 0.008 0.006 0.007 0.006
11 6.847 1.858 -0.049 1.779 1.771 1.777 -0.110 -0.108 -0.108
0.008 0.009 0.007 0.007 0.006
13 6.841 1.859 -0.048 1.771 1.773 1.772 -0.108 -0.108 -0.105
0.008 0.009 0.007 0.007 0.006
15 6.842 1.855 -0.046 1.772 1.772 1.777 -0.108 -0.107 -0.109
0.009 0.008 0.007 0.007 0.006
17 6.840 1.858 -0.048 1.778 1.762 1.776 -0.109 -0.106 -0.108
0.008 0.008 0.007 0.007 0.006
19 6.846 1.856 -0.047 1.778 1.769 1.777 -0.110 -0.107 -0.109
0.008 0.009 0.007 0.007 0.006
21 6.840 1.858 -0.047 1.775 1.752 1.787 -0.109 -0.102 -0.111
0.009 0.008 0.007 0.006 0.006
23 6.828 1.862 -0.049 1.737 1.776 1.781 -0.100 -0.108 -0.108
0.008 0.008 0.006 0.007 0.006
25 6.765 1.836 -0.038 1.741 1.766 1.727 -0.102 -0.104 -0.094
0.006 0.006 0.007 0.006 0.007
27 6.837 1.864 -0.051 1.742 1.779 1.786 -0.101 -0.109 -0.109
0.008 0.008 0.007 0.007 0.006
29 6.772 1.835 -0.038 1.741 1.704 1.803 -0.103 -0.090 -0.112
0.006 0.006 0.006 0.007 0.007
31 6.833 1.858 -0.047 1.753 1.768 1.785 -0.106 -0.106 -0.109
0.008 0.008 0.007 0.007 0.006
33 6.839 1.859 -0.048 1.778 1.761 1.775 -0.109 -0.107 -0.107
0.008 0.008 0.007 0.007 0.006
35 6.846 1.856 -0.047 1.779 1.770 1.777 -0.109 -0.108 -0.109
0.008 0.009 0.007 0.007 0.006
37 6.831 1.860 -0.047 1.775 1.749 1.779 -0.107 -0.103 -0.109
0.008 0.008 0.007 0.007 0.006
39 6.830 1.861 -0.048 1.753 1.775 1.771 -0.105 -0.107 -0.106
0.008 0.008 0.007 0.007 0.006
41 6.765 1.833 -0.036 1.743 1.767 1.727 -0.102 -0.104 -0.094
0.006 0.006 0.007 0.006 0.007
43 6.835 1.864 -0.050 1.744 1.778 1.780 -0.101 -0.108 -0.109
0.008 0.008 0.007 0.007 0.006
45 6.836 1.859 -0.048 1.768 1.771 1.769 -0.107 -0.108 -0.105
0.008 0.009 0.006 0.007 0.006
47 6.846 1.856 -0.047 1.777 1.770 1.778 -0.109 -0.108 -0.109
0.009 0.008 0.007 0.007 0.006
49 6.852 1.855 -0.047 1.778 1.787 1.770 -0.111 -0.110 -0.107
0.009 0.009 0.007 0.007 0.006
51 6.848 1.857 -0.048 1.774 1.777 1.778 -0.110 -0.110 -0.108
0.008 0.009 0.007 0.007 0.006
53 6.852 1.857 -0.049 1.785 1.766 1.783 -0.111 -0.107 -0.111
0.009 0.009 0.007 0.007 0.006
55 6.843 1.877 -0.060 1.787 1.761 1.760 -0.115 -0.108 -0.100
0.009 0.009 0.008 0.007 0.007
57 6.847 1.860 -0.050 1.787 1.757 1.779 -0.111 -0.107 -0.107
0.009 0.009 0.007 0.007 0.006
59 6.820 1.863 -0.049 1.778 1.772 1.736 -0.108 -0.104 -0.104
0.009 0.008 0.006 0.007 0.006
61 6.845 1.861 -0.050 1.775 1.778 1.766 -0.110 -0.108 -0.105
0.008 0.009 0.007 0.007 0.006
63 6.836 1.858 -0.047 1.785 1.756 1.770 -0.110 -0.105 -0.108
0.008 0.009 0.007 0.007 0.006
65 6.855 1.856 -0.049 1.786 1.779 1.773 -0.111 -0.109 -0.108
0.009 0.009 0.007 0.007 0.006
67 6.842 1.858 -0.048 1.777 1.775 1.769 -0.110 -0.109 -0.106
0.009 0.008 0.006 0.007 0.006
69 6.839 1.858 -0.047 1.774 1.759 1.781 -0.110 -0.104 -0.109
0.009 0.008 0.007 0.007 0.006
71 6.779 1.848 -0.046 1.777 1.733 1.740 -0.101 -0.095 -0.112
0.009 0.007 0.005 0.009 0.004
73 6.838 1.872 -0.054 1.771 1.764 1.771 -0.112 -0.105 -0.107
0.009 0.009 0.007 0.007 0.006
75 6.765 1.841 -0.042 1.768 1.735 1.730 -0.096 -0.107 -0.097
0.008 0.008 0.006 0.006 0.005
77 6.837 1.865 -0.050 1.777 1.759 1.771 -0.112 -0.106 -0.105
0.008 0.009 0.006 0.007 0.006
79 6.844 1.872 -0.055 1.791 1.729 1.794 -0.114 -0.097 -0.115
0.009 0.009 0.007 0.008 0.007
81 6.858 1.857 -0.050 1.787 1.779 1.776 -0.112 -0.110 -0.108
0.009 0.009 0.007 0.007 0.006
83 6.842 1.858 -0.048 1.777 1.775 1.768 -0.109 -0.109 -0.106
0.009 0.008 0.006 0.007 0.006
85 6.852 1.857 -0.048 1.785 1.768 1.781 -0.111 -0.107 -0.111
0.009 0.009 0.007 0.007 0.006
87 6.846 1.879 -0.061 1.787 1.760 1.765 -0.115 -0.109 -0.100
0.009 0.009 0.008 0.007 0.007
89 6.838 1.872 -0.054 1.770 1.765 1.770 -0.111 -0.106 -0.107
0.009 0.009 0.007 0.007 0.006
91 6.767 1.849 -0.046 1.774 1.729 1.730 -0.099 -0.106 -0.097
0.008 0.009 0.007 0.006 0.005
93 6.839 1.860 -0.048 1.772 1.774 1.765 -0.109 -0.107 -0.105
0.008 0.009 0.007 0.007 0.006
95 6.835 1.860 -0.048 1.783 1.752 1.773 -0.110 -0.104 -0.109
0.008 0.009 0.007 0.007 0.006
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
2 11.162 0.296 0.265 1.980 1.979 1.975 1.975 1.975 0.004
0.004 0.006 0.005 0.005 0.227 0.234 0.231
4 11.181 0.320 0.256 1.980 1.980 1.974 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.232 0.232 0.231
6 11.170 0.303 0.265 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.005 0.227 0.234 0.233
8 11.224 0.387 0.237 1.980 1.980 1.972 1.977 1.972 0.005
0.005 0.006 0.006 0.006 0.236 0.234 0.221
10 11.179 0.323 0.258 1.981 1.981 1.974 1.976 1.974 0.004
0.003 0.005 0.005 0.006 0.223 0.233 0.232
12 11.184 0.317 0.262 1.980 1.981 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.005 0.230 0.233 0.234
14 11.169 0.297 0.272 1.979 1.979 1.975 1.975 1.974 0.004
0.005 0.006 0.005 0.005 0.227 0.234 0.232
16 11.170 0.305 0.264 1.979 1.980 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.229 0.232 0.233
18 11.168 0.299 0.265 1.981 1.980 1.975 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.228 0.235 0.233
20 11.175 0.313 0.260 1.981 1.979 1.974 1.975 1.975 0.004
0.005 0.006 0.005 0.005 0.230 0.233 0.231
22 11.171 0.305 0.265 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.006 0.228 0.232 0.234
24 11.194 0.352 0.269 1.980 1.974 1.971 1.978 1.969 0.005
0.007 0.006 0.006 0.005 0.224 0.227 0.219
26 11.190 0.330 0.261 1.978 1.978 1.975 1.977 1.974 0.005
0.005 0.006 0.005 0.006 0.225 0.233 0.235
28 11.195 0.356 0.269 1.976 1.978 1.974 1.974 1.969 0.006
0.006 0.005 0.004 0.007 0.224 0.222 0.224
30 11.183 0.319 0.263 1.980 1.978 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.006 0.227 0.236 0.232
32 11.201 0.347 0.251 1.980 1.979 1.977 1.972 1.973 0.005
0.005 0.006 0.006 0.006 0.237 0.216 0.240
34 11.166 0.295 0.268 1.980 1.980 1.975 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.227 0.235 0.233
36 11.177 0.315 0.260 1.981 1.979 1.974 1.975 1.975 0.004
0.005 0.006 0.005 0.005 0.231 0.233 0.230
38 11.168 0.302 0.265 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.005 0.227 0.233 0.233
40 11.221 0.379 0.240 1.980 1.980 1.972 1.977 1.972 0.005
0.005 0.006 0.006 0.006 0.236 0.234 0.221
42 11.192 0.335 0.258 1.978 1.978 1.975 1.977 1.974 0.005
0.005 0.006 0.005 0.006 0.225 0.233 0.234
44 11.200 0.364 0.265 1.976 1.978 1.974 1.974 1.970 0.006
0.006 0.005 0.004 0.007 0.224 0.221 0.225
46 11.171 0.301 0.269 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.229 0.233 0.231
48 11.173 0.305 0.264 1.980 1.980 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.230 0.233 0.233
50 11.180 0.306 0.267 1.979 1.980 1.974 1.977 1.973 0.004
0.004 0.005 0.005 0.006 0.231 0.235 0.234
52 11.155 0.279 0.276 1.979 1.979 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.227 0.234 0.232
54 11.164 0.272 0.288 1.978 1.978 1.976 1.975 1.974 0.005
0.004 0.005 0.004 0.006 0.230 0.232 0.237
56 11.166 0.261 0.299 1.982 1.980 1.973 1.974 1.975 0.002
0.004 0.006 0.006 0.004 0.228 0.237 0.236
58 11.199 0.288 0.302 1.980 1.973 1.974 1.975 1.973 0.003
0.007 0.006 0.004 0.003 0.237 0.240 0.234
60 11.183 0.327 0.259 1.980 1.979 1.975 1.974 1.974 0.004
0.004 0.006 0.006 0.006 0.227 0.230 0.233
62 11.199 0.352 0.251 1.979 1.980 1.972 1.976 1.973 0.005
0.005 0.006 0.006 0.007 0.228 0.234 0.226
64 11.162 0.289 0.273 1.979 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.228 0.232 0.234
66 11.166 0.287 0.280 1.979 1.978 1.974 1.975 1.975 0.004
0.005 0.006 0.005 0.005 0.229 0.234 0.230
68 11.160 0.289 0.271 1.979 1.979 1.974 1.975 1.975 0.004
0.004 0.005 0.005 0.006 0.227 0.234 0.231
70 11.177 0.325 0.259 1.980 1.979 1.976 1.973 1.973 0.005
0.004 0.007 0.006 0.006 0.229 0.221 0.235
72 11.195 0.323 0.270 1.979 1.978 1.975 1.974 1.976 0.003
0.004 0.006 0.006 0.006 0.216 0.239 0.240
74 11.225 0.379 0.301 1.977 1.983 1.978 1.964 1.972 0.004
0.003 0.007 0.005 0.006 0.218 0.214 0.214
76 11.190 0.326 0.268 1.978 1.978 1.975 1.974 1.976 0.004
0.004 0.006 0.006 0.006 0.214 0.237 0.238
78 11.221 0.392 0.293 1.986 1.972 1.959 1.976 1.981 0.002
0.006 0.006 0.008 0.005 0.215 0.210 0.212
80 11.161 0.264 0.293 1.981 1.981 1.974 1.973 1.974 0.003
0.002 0.006 0.006 0.005 0.228 0.236 0.235
82 11.172 0.286 0.284 1.979 1.978 1.974 1.975 1.975 0.004
0.005 0.005 0.005 0.005 0.230 0.236 0.231
84 11.159 0.286 0.274 1.979 1.979 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.227 0.233 0.232
86 11.166 0.267 0.293 1.978 1.978 1.976 1.975 1.974 0.005
0.004 0.004 0.004 0.006 0.231 0.234 0.238
88 11.163 0.270 0.292 1.982 1.980 1.973 1.973 1.975 0.002
0.004 0.006 0.006 0.004 0.226 0.235 0.234
90 11.227 0.377 0.305 1.976 1.982 1.978 1.964 1.972 0.004
0.003 0.007 0.005 0.006 0.217 0.216 0.215
92 11.199 0.337 0.264 1.978 1.978 1.975 1.975 1.976 0.004
0.004 0.006 0.006 0.006 0.213 0.238 0.240
94 11.208 0.353 0.255 1.979 1.980 1.972 1.976 1.973 0.005
0.005 0.006 0.006 0.006 0.231 0.235 0.227
96 11.165 0.292 0.272 1.979 1.979 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.226 0.233 0.234
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.352 0.582 0.024 0.124 0.058 0.063 0.168 0.210 0.205
0.198 0.196 0.177 0.189 0.158
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 124 MB
siesta: ==============================
Begin CG move = 4
==============================
outcoor: Atomic coordinates (fractional):
-0.00480601 0.49523705 0.00509928 1 1 O
-0.00479383 0.18509277 0.00483685 2 2 Zn
-0.00513387 0.24567389 0.17043353 1 3 O
-0.00514764 0.43501525 0.17159194 2 4 Zn
0.16472289 0.49384111 0.25524564 1 5 O
0.16160538 0.18686002 0.25465303 2 6 Zn
0.17008305 0.24581157 0.42216100 1 7 O
0.17285634 0.43573211 0.42164026 2 8 Zn
-0.00450381 0.48505012 0.50061226 1 9 O
-0.00461789 0.19605854 0.50428212 2 10 Zn
0.00029953 0.24523690 0.67251828 1 11 O
0.00207463 0.43493613 0.67106652 2 12 Zn
0.16919508 0.49444687 0.75375071 1 13 O
0.16171521 0.17491011 0.75574778 2 14 Zn
0.16207073 0.24411770 0.91887024 1 15 O
0.16069867 0.43429948 0.92029858 2 16 Zn
0.33159861 0.49536739 -0.00218144 1 17 O
0.32808468 0.18623586 0.00467871 2 18 Zn
0.32944597 0.24520871 0.17047680 1 19 O
0.32835071 0.43486723 0.16338117 2 20 Zn
0.49478220 0.49326528 0.25140709 1 21 O
0.49473838 0.18395782 0.25498116 2 22 Zn
0.49550239 0.23519263 0.42458605 1 23 O
0.49514454 0.42257525 0.41116076 2 24 Zn
0.34831457 0.51352672 0.51349742 1 25 O
0.32838335 0.16562984 0.50440451 2 26 Zn
0.33025313 0.22972122 0.66935917 1 27 O
0.32477679 0.41555418 0.67135465 2 28 Zn
0.49920627 0.50775000 0.73369984 1 29 O
0.49632406 0.17316887 0.75525974 2 30 Zn
0.49508615 0.24561054 0.91662196 1 31 O
0.49492964 0.43531443 0.91023414 2 32 Zn
0.65884563 0.49565415 -0.00252536 1 33 O
0.66180636 0.18687404 0.00469848 2 34 Zn
0.66012448 0.24536791 0.17071672 1 35 O
0.66115010 0.43491126 0.16326503 2 36 Zn
0.82489891 0.49357043 0.25526975 1 37 O
0.82793328 0.18682500 0.25464355 2 38 Zn
0.82148788 0.24543042 0.42248041 1 39 O
0.81768753 0.43548812 0.42170421 2 40 Zn
0.64428903 0.51244678 0.51313116 1 41 O
0.66197269 0.16573133 0.50461854 2 42 Zn
0.66343060 0.23009192 0.66975477 1 43 O
0.67377305 0.41589445 0.67120907 2 44 Zn
0.83162169 0.49312609 0.75262595 1 45 O
0.83569183 0.18249958 0.75532724 2 46 Zn
0.82852179 0.24486403 0.91998135 1 47 O
0.82943453 0.43460882 0.92008924 2 48 Zn
0.00031768 0.99548961 -0.00328050 1 49 O
-0.00385071 0.68463635 -0.01431012 2 50 Zn
-0.00497033 0.74589127 0.15061407 1 51 O
-0.00491803 0.93511915 0.16177420 2 52 Zn
0.15976932 0.99803646 0.24669531 1 53 O
0.15155185 0.68316966 0.24426607 2 54 Zn
0.13708968 0.75610446 0.40376242 1 55 O
0.15849254 0.94570103 0.41224296 2 56 Zn
0.00352868 1.00635671 0.50847291 1 57 O
-0.00368649 0.67432843 0.50570323 2 58 Zn
0.00034349 0.74282549 0.66866488 1 59 O
0.00348866 0.93434136 0.66995410 2 60 Zn
0.17378201 0.98493050 0.75281623 1 61 O
0.17340428 0.68413030 0.74628505 2 62 Zn
0.17158204 0.74297857 0.91269068 1 63 O
0.16996748 0.93373489 0.92078424 2 64 Zn
0.33149122 0.99723072 0.00715500 1 65 O
0.32463486 0.68435344 0.01485497 2 66 Zn
0.32910754 0.74462867 0.18084416 1 67 O
0.32918996 0.93453700 0.17131856 2 68 Zn
0.49536626 0.99206323 0.25829424 1 69 O
0.49492287 0.68273069 0.26365833 2 70 Zn
0.49853045 0.72535134 0.44124678 1 71 O
0.50366298 0.92459735 0.42015648 2 72 Zn
0.33217866 0.97368775 0.50259332 1 73 O
0.29647025 0.71406090 0.48662097 2 74 Zn
0.35707905 0.72465468 0.66139288 1 75 O
0.33898684 0.92423173 0.67104684 2 76 Zn
0.50461575 0.98059414 0.75707485 1 77 O
0.50414721 0.70391622 0.79334148 2 78 Zn
0.49791781 0.75598520 0.95210210 1 79 O
0.50259460 0.94509178 0.92964274 2 80 Zn
0.67123014 0.99832383 0.00885978 1 81 O
0.67209451 0.68431189 0.01529146 2 82 Zn
0.66095317 0.74470069 0.18092021 1 83 O
0.66152072 0.93457092 0.17195445 2 84 Zn
0.83149545 0.99805768 0.24728766 1 85 O
0.83822534 0.68272096 0.24380381 2 86 Zn
0.85907137 0.75667888 0.40194168 1 87 O
0.84902942 0.94610869 0.41238677 2 88 Zn
0.67360887 0.97400283 0.50255628 1 89 O
0.70134177 0.71337434 0.48630268 2 90 Zn
0.64434340 0.72497599 0.66028821 1 91 O
0.67143394 0.92473691 0.67131236 2 92 Zn
0.83469887 0.99072783 0.75315856 1 93 O
0.82740254 0.68315988 0.74576490 2 94 Zn
0.82202711 0.74413083 0.91121632 1 95 O
0.83055222 0.93453931 0.92000094 2 96 Zn
0.49790894 0.60792387 0.58841436 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 2 = 18
superc: Number of atoms, orbitals, and projectors: 1746 24426 27936
outcell: Unit cell vectors (Ang):
9.652500 0.000000 0.000000
0.000000 10.400000 0.000000
0.000000 0.000000 11.258330
outcell: Cell vector modules (Ang) : 9.652500 10.400000 11.258330
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 1130.1787
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 -92242.9609 -92242.9951 -92243.0101 0.0318 -2.9193
Dipole moment in 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 -92242.9642 -92242.9583 -92242.9727 0.0077 -2.9205
Dipole moment in 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 -92242.9599 -92242.9782 -92242.9941 0.0166 -2.9197
Dipole moment in 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 -92242.9598 -92242.9704 -92242.9855 0.0099 -2.9196
Dipole moment in 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 -92242.9600 -92242.9607 -92242.9758 0.0012 -2.9191
Dipole moment in 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 -92242.9598 -92242.9597 -92242.9744 0.0005 -2.9193
Dipole moment in 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) = -92242.9594
siesta: Atomic forces (eV/Ang):
1 0.003400 0.012294 0.011341
2 -0.000314 0.024169 -0.031416
3 -0.002968 0.007318 -0.010948
4 0.001360 0.019081 0.030849
5 0.005942 0.003994 0.006427
6 0.008192 0.022000 -0.023630
7 -0.009727 0.005826 -0.016390
8 -0.005309 0.011322 0.020270
9 -0.002934 0.013632 0.006834
10 0.005006 0.028060 -0.011559
11 -0.002075 0.004143 -0.011777
12 0.000252 0.014013 0.022022
13 -0.012421 0.005439 0.013290
14 0.006627 0.022509 -0.025704
15 -0.005027 0.008232 -0.011705
16 0.008634 0.017075 0.029313
17 0.009035 0.003453 -0.015110
18 0.000914 0.028420 -0.014980
19 -0.006640 0.010826 -0.005729
20 0.009774 0.007420 0.023129
21 0.003748 -0.011420 0.011153
22 -0.001767 0.022377 -0.019537
23 0.000334 0.007997 -0.011181
24 0.001940 0.024549 0.033316
25 -0.000670 0.018398 0.018003
26 0.001365 0.012515 -0.030211
27 -0.000369 0.015243 -0.009672
28 -0.023528 -0.016681 0.007993
29 0.007489 0.008039 0.022285
30 -0.005125 0.013806 -0.031648
31 0.000488 0.015210 -0.018966
32 0.005264 0.018878 -0.002088
33 0.000872 0.005934 -0.014171
34 -0.005483 0.021382 -0.019067
35 0.006551 0.008365 -0.010726
36 -0.009322 -0.002211 0.019744
37 -0.004791 -0.000253 0.001670
38 -0.011601 0.021088 -0.014595
39 -0.003135 0.001029 -0.018676
40 0.011830 0.008986 0.017007
41 0.015244 0.014889 0.014661
42 -0.005484 0.013288 -0.025099
43 -0.002961 0.012494 -0.000665
44 0.019002 -0.006717 0.006343
45 0.004432 0.000832 0.009788
46 0.002415 0.013688 -0.017651
47 -0.001571 0.006170 -0.007415
48 0.001156 0.012471 0.032957
49 0.000398 0.003041 0.004059
50 -0.002688 0.018776 -0.027146
51 -0.006281 0.003669 -0.002220
52 -0.002246 0.012057 0.019163
53 -0.002823 -0.004527 0.020653
54 0.005899 0.017732 -0.035360
55 -0.083033 0.037949 -0.058312
56 0.009053 0.025944 0.002942
57 0.004883 0.012645 0.017817
58 -0.008853 -0.019544 0.002176
59 -0.004107 0.015379 -0.020913
60 0.002909 0.021372 0.041339
61 -0.011914 0.001997 0.011434
62 -0.003123 0.017209 -0.021392
63 -0.006221 0.008176 -0.018893
64 0.003511 0.018803 0.017370
65 -0.007410 0.011325 0.003265
66 -0.011879 0.018336 -0.014580
67 -0.013293 0.002089 0.002899
68 0.006062 0.021790 0.031979
69 0.000923 0.017436 0.013224
70 -0.002411 0.020635 -0.006240
71 -0.000874 -0.014459 0.007040
72 -0.000506 -0.009815 0.027611
73 0.002676 0.003131 0.007910
74 0.095622 -0.026785 0.050328
75 -0.004661 0.004203 -0.029305
76 0.003404 -0.002060 0.017276
77 0.003975 0.005768 0.018769
78 0.003233 0.029542 0.018536
79 -0.005127 -0.001961 -0.011322
80 0.001468 0.020003 0.022275
81 0.008054 -0.000366 0.008885
82 -0.010117 0.020485 -0.023915
83 0.011748 0.001759 0.006874
84 -0.015123 0.018563 0.033649
85 -0.001864 -0.008102 0.024110
86 -0.007969 0.016517 -0.037177
87 0.087084 0.033810 -0.067292
88 -0.016189 0.021382 -0.004258
89 0.013202 0.010243 0.006988
90 -0.086173 -0.032620 0.069089
91 0.014535 0.007456 -0.026033
92 -0.004066 -0.007419 0.014087
93 0.008021 0.008736 0.002415
94 0.003520 0.027113 -0.025984
95 -0.001858 0.011744 -0.009808
96 0.006162 0.019751 0.025500
97 0.010665 0.033571 -0.041606
----------------------------------------
Tot 0.004242 1.002048 -0.004010
----------------------------------------
Max 0.095622
Res 0.019677 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.095622 constrained
Stress-tensor-Voigt (kbar): -167.76 -149.84 -159.60 0.13 0.10 0.08
(Free)E + p*V (eV/cell) -92130.7686
Target enthalpy (eV/cell) -92242.9741
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
1 6.841 1.857 -0.047 1.780 1.767 1.771 -0.110 -0.107 -0.107
0.008 0.009 0.007 0.007 0.006
3 6.848 1.856 -0.047 1.780 1.768 1.779 -0.109 -0.107 -0.109
0.009 0.009 0.007 0.007 0.006
5 6.831 1.859 -0.047 1.776 1.748 1.778 -0.108 -0.103 -0.109
0.008 0.008 0.007 0.006 0.006
7 6.829 1.861 -0.048 1.750 1.775 1.773 -0.105 -0.107 -0.107
0.008 0.008 0.007 0.007 0.006
9 6.816 1.868 -0.050 1.763 1.779 1.734 -0.104 -0.106 -0.103
0.009 0.008 0.006 0.007 0.006
11 6.848 1.859 -0.049 1.779 1.771 1.777 -0.110 -0.108 -0.108
0.008 0.009 0.007 0.007 0.006
13 6.841 1.859 -0.048 1.771 1.772 1.772 -0.108 -0.108 -0.105
0.008 0.009 0.007 0.007 0.006
15 6.842 1.856 -0.046 1.772 1.771 1.777 -0.109 -0.107 -0.108
0.009 0.008 0.007 0.007 0.006
17 6.840 1.858 -0.048 1.778 1.762 1.776 -0.109 -0.106 -0.108
0.008 0.008 0.007 0.007 0.006
19 6.846 1.856 -0.047 1.779 1.769 1.778 -0.110 -0.107 -0.109
0.008 0.009 0.007 0.007 0.006
21 6.840 1.858 -0.047 1.775 1.752 1.787 -0.109 -0.102 -0.111
0.009 0.008 0.007 0.006 0.006
23 6.828 1.862 -0.049 1.737 1.776 1.781 -0.100 -0.107 -0.108
0.008 0.008 0.006 0.007 0.006
25 6.765 1.836 -0.038 1.740 1.766 1.728 -0.102 -0.104 -0.094
0.006 0.006 0.007 0.006 0.007
27 6.838 1.864 -0.051 1.742 1.779 1.786 -0.101 -0.109 -0.109
0.008 0.008 0.007 0.007 0.006
29 6.771 1.835 -0.038 1.740 1.704 1.802 -0.102 -0.090 -0.112
0.006 0.006 0.006 0.007 0.007
31 6.833 1.858 -0.047 1.754 1.768 1.785 -0.106 -0.106 -0.109
0.008 0.008 0.007 0.007 0.006
33 6.839 1.859 -0.048 1.778 1.761 1.775 -0.109 -0.107 -0.107
0.008 0.008 0.007 0.007 0.006
35 6.847 1.856 -0.047 1.779 1.770 1.777 -0.110 -0.108 -0.109
0.008 0.009 0.007 0.007 0.006
37 6.831 1.860 -0.047 1.775 1.748 1.778 -0.107 -0.103 -0.109
0.008 0.008 0.007 0.007 0.006
39 6.830 1.862 -0.048 1.753 1.775 1.771 -0.105 -0.107 -0.106
0.008 0.008 0.007 0.007 0.006
41 6.765 1.833 -0.036 1.743 1.767 1.727 -0.102 -0.104 -0.094
0.006 0.006 0.007 0.006 0.007
43 6.835 1.864 -0.051 1.744 1.779 1.780 -0.101 -0.108 -0.109
0.008 0.008 0.007 0.007 0.006
45 6.836 1.859 -0.048 1.768 1.771 1.769 -0.108 -0.108 -0.105
0.008 0.008 0.006 0.007 0.006
47 6.846 1.856 -0.047 1.778 1.770 1.778 -0.109 -0.107 -0.109
0.009 0.008 0.007 0.007 0.006
49 6.852 1.855 -0.047 1.779 1.786 1.770 -0.111 -0.110 -0.107
0.009 0.009 0.007 0.007 0.006
51 6.849 1.857 -0.048 1.775 1.777 1.778 -0.110 -0.110 -0.108
0.008 0.009 0.007 0.007 0.006
53 6.852 1.857 -0.049 1.785 1.765 1.783 -0.111 -0.106 -0.111
0.009 0.009 0.007 0.007 0.006
55 6.841 1.877 -0.059 1.787 1.761 1.760 -0.115 -0.108 -0.101
0.009 0.009 0.008 0.007 0.007
57 6.846 1.860 -0.050 1.787 1.756 1.779 -0.111 -0.107 -0.107
0.008 0.009 0.007 0.007 0.006
59 6.820 1.863 -0.049 1.779 1.772 1.735 -0.108 -0.104 -0.104
0.009 0.008 0.006 0.007 0.006
61 6.845 1.861 -0.050 1.776 1.778 1.766 -0.110 -0.108 -0.105
0.008 0.009 0.007 0.007 0.006
63 6.836 1.858 -0.047 1.786 1.755 1.770 -0.110 -0.105 -0.107
0.008 0.009 0.007 0.007 0.006
65 6.855 1.856 -0.049 1.786 1.779 1.773 -0.111 -0.109 -0.108
0.009 0.009 0.007 0.007 0.006
67 6.843 1.858 -0.048 1.778 1.775 1.768 -0.110 -0.109 -0.106
0.009 0.008 0.006 0.007 0.006
69 6.839 1.858 -0.047 1.774 1.759 1.781 -0.110 -0.104 -0.109
0.009 0.008 0.007 0.007 0.006
71 6.782 1.849 -0.047 1.779 1.734 1.741 -0.102 -0.095 -0.112
0.009 0.007 0.005 0.009 0.004
73 6.838 1.872 -0.054 1.772 1.764 1.771 -0.112 -0.105 -0.107
0.009 0.009 0.007 0.007 0.006
75 6.766 1.841 -0.042 1.769 1.734 1.730 -0.097 -0.107 -0.097
0.008 0.008 0.006 0.006 0.005
77 6.837 1.865 -0.050 1.777 1.758 1.771 -0.112 -0.105 -0.105
0.008 0.009 0.006 0.007 0.006
79 6.844 1.872 -0.056 1.792 1.729 1.794 -0.114 -0.097 -0.115
0.009 0.009 0.007 0.008 0.007
81 6.857 1.857 -0.049 1.787 1.778 1.775 -0.112 -0.109 -0.108
0.009 0.009 0.007 0.007 0.006
83 6.842 1.858 -0.048 1.777 1.775 1.767 -0.110 -0.109 -0.106
0.009 0.008 0.006 0.007 0.006
85 6.852 1.857 -0.048 1.786 1.767 1.781 -0.111 -0.107 -0.111
0.009 0.009 0.007 0.007 0.006
87 6.844 1.878 -0.061 1.786 1.759 1.765 -0.115 -0.109 -0.101
0.009 0.009 0.008 0.007 0.007
89 6.838 1.872 -0.054 1.771 1.765 1.770 -0.111 -0.105 -0.107
0.009 0.009 0.007 0.007 0.006
91 6.768 1.849 -0.046 1.774 1.729 1.731 -0.099 -0.106 -0.098
0.008 0.009 0.007 0.006 0.005
93 6.838 1.860 -0.048 1.773 1.774 1.764 -0.110 -0.107 -0.105
0.008 0.009 0.007 0.007 0.006
95 6.835 1.860 -0.048 1.784 1.752 1.773 -0.110 -0.104 -0.108
0.008 0.009 0.007 0.007 0.006
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
2 11.162 0.296 0.265 1.980 1.979 1.975 1.975 1.975 0.004
0.004 0.006 0.005 0.005 0.227 0.234 0.231
4 11.181 0.320 0.256 1.980 1.980 1.974 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.232 0.232 0.231
6 11.170 0.303 0.265 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.005 0.227 0.234 0.233
8 11.225 0.387 0.236 1.980 1.980 1.973 1.977 1.972 0.005
0.005 0.006 0.006 0.006 0.235 0.234 0.221
10 11.178 0.322 0.258 1.981 1.981 1.974 1.976 1.974 0.004
0.003 0.005 0.005 0.006 0.223 0.233 0.232
12 11.184 0.317 0.262 1.980 1.981 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.005 0.230 0.233 0.235
14 11.169 0.297 0.272 1.979 1.979 1.975 1.975 1.974 0.004
0.005 0.006 0.005 0.005 0.227 0.234 0.232
16 11.169 0.304 0.264 1.979 1.980 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.229 0.232 0.233
18 11.168 0.299 0.266 1.981 1.980 1.975 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.228 0.235 0.233
20 11.175 0.312 0.260 1.981 1.979 1.974 1.975 1.975 0.004
0.005 0.006 0.005 0.005 0.230 0.233 0.231
22 11.172 0.305 0.264 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.006 0.228 0.232 0.234
24 11.194 0.353 0.269 1.980 1.974 1.971 1.978 1.969 0.005
0.007 0.006 0.006 0.005 0.224 0.228 0.219
26 11.191 0.330 0.261 1.978 1.978 1.975 1.977 1.974 0.005
0.005 0.006 0.005 0.006 0.224 0.233 0.235
28 11.195 0.355 0.270 1.976 1.978 1.974 1.974 1.969 0.006
0.006 0.005 0.004 0.007 0.224 0.221 0.224
30 11.184 0.319 0.263 1.980 1.978 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.006 0.227 0.236 0.232
32 11.201 0.347 0.251 1.980 1.979 1.977 1.972 1.973 0.005
0.005 0.006 0.005 0.006 0.237 0.216 0.240
34 11.165 0.295 0.268 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.227 0.235 0.233
36 11.177 0.314 0.260 1.981 1.979 1.974 1.975 1.975 0.004
0.004 0.006 0.005 0.005 0.230 0.233 0.231
38 11.168 0.302 0.265 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.005 0.227 0.233 0.233
40 11.222 0.381 0.239 1.980 1.980 1.972 1.977 1.972 0.005
0.005 0.006 0.006 0.006 0.236 0.234 0.221
42 11.193 0.335 0.257 1.978 1.978 1.975 1.977 1.974 0.005
0.005 0.006 0.005 0.006 0.225 0.233 0.234
44 11.200 0.364 0.265 1.976 1.978 1.974 1.974 1.970 0.006
0.006 0.005 0.004 0.007 0.224 0.221 0.225
46 11.171 0.301 0.269 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.228 0.233 0.231
48 11.173 0.305 0.264 1.980 1.980 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.230 0.233 0.233
50 11.179 0.305 0.267 1.979 1.980 1.974 1.977 1.973 0.004
0.004 0.005 0.005 0.006 0.230 0.235 0.234
52 11.155 0.278 0.277 1.979 1.979 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.227 0.234 0.232
54 11.163 0.271 0.288 1.978 1.978 1.976 1.975 1.974 0.005
0.004 0.005 0.004 0.006 0.230 0.233 0.237
56 11.165 0.262 0.298 1.982 1.980 1.973 1.974 1.975 0.002
0.004 0.006 0.006 0.004 0.228 0.237 0.235
58 11.199 0.289 0.300 1.980 1.973 1.974 1.975 1.973 0.003
0.007 0.006 0.004 0.004 0.236 0.240 0.234
60 11.183 0.327 0.259 1.980 1.979 1.975 1.974 1.974 0.004
0.004 0.006 0.006 0.006 0.227 0.230 0.233
62 11.198 0.352 0.251 1.979 1.980 1.972 1.976 1.973 0.005
0.005 0.006 0.006 0.007 0.228 0.234 0.226
64 11.162 0.290 0.272 1.979 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.228 0.232 0.234
66 11.166 0.287 0.280 1.979 1.978 1.974 1.975 1.975 0.004
0.005 0.006 0.005 0.005 0.229 0.234 0.230
68 11.161 0.289 0.271 1.979 1.979 1.974 1.975 1.975 0.004
0.004 0.005 0.005 0.006 0.227 0.234 0.232
70 11.178 0.326 0.259 1.980 1.979 1.976 1.973 1.973 0.005
0.004 0.007 0.006 0.006 0.229 0.221 0.236
72 11.195 0.322 0.271 1.979 1.978 1.975 1.974 1.976 0.003
0.003 0.006 0.006 0.006 0.215 0.239 0.240
74 11.225 0.378 0.301 1.977 1.983 1.978 1.964 1.972 0.004
0.003 0.007 0.005 0.006 0.218 0.214 0.214
76 11.191 0.326 0.268 1.978 1.978 1.975 1.974 1.976 0.004
0.004 0.006 0.006 0.006 0.214 0.237 0.239
78 11.221 0.392 0.294 1.986 1.972 1.959 1.976 1.981 0.002
0.006 0.006 0.008 0.005 0.215 0.209 0.212
80 11.160 0.263 0.293 1.981 1.981 1.974 1.973 1.974 0.003
0.002 0.006 0.006 0.005 0.228 0.236 0.235
82 11.172 0.286 0.284 1.979 1.978 1.974 1.975 1.975 0.004
0.005 0.005 0.005 0.005 0.230 0.236 0.231
84 11.159 0.286 0.274 1.979 1.979 1.975 1.975 1.975 0.004
0.004 0.005 0.005 0.006 0.227 0.233 0.232
86 11.165 0.266 0.293 1.978 1.978 1.976 1.975 1.974 0.005
0.004 0.004 0.004 0.006 0.231 0.234 0.238
88 11.162 0.269 0.292 1.982 1.980 1.973 1.974 1.975 0.002
0.004 0.006 0.006 0.004 0.226 0.235 0.234
90 11.228 0.378 0.304 1.976 1.982 1.977 1.964 1.972 0.004
0.003 0.007 0.005 0.006 0.217 0.216 0.215
92 11.199 0.337 0.264 1.978 1.978 1.975 1.975 1.976 0.004
0.004 0.006 0.006 0.006 0.212 0.238 0.240
94 11.208 0.353 0.254 1.979 1.980 1.972 1.976 1.973 0.005
0.005 0.006 0.006 0.006 0.231 0.235 0.227
96 11.164 0.292 0.272 1.979 1.979 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.226 0.233 0.234
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.351 0.582 0.024 0.122 0.057 0.061 0.169 0.210 0.207
0.198 0.196 0.177 0.188 0.158
mulliken: Qtot = 867.000
cgvc: Finished line minimization 2. Mean atomic displacement = 0.0039
* Maximum dynamic memory allocated = 125 MB
siesta: ==============================
Begin CG move = 5
==============================
outcoor: Atomic coordinates (fractional):
-0.00478354 0.49537828 0.00526436 1 1 O
-0.00479160 0.18520115 0.00467112 2 2 Zn
-0.00515988 0.24579837 0.17030625 1 3 O
-0.00513333 0.43508115 0.17176481 2 4 Zn
0.16478514 0.49391581 0.25536804 1 5 O
0.16157757 0.18691450 0.25448309 2 6 Zn
0.17006113 0.24594301 0.42200683 1 7 O
0.17288348 0.43580641 0.42177068 2 8 Zn
-0.00453518 0.48513795 0.50071699 1 9 O
-0.00464481 0.19615208 0.50413829 2 10 Zn
0.00029335 0.24531140 0.67243720 1 11 O
0.00205899 0.43504303 0.67117736 2 12 Zn
0.16916518 0.49452383 0.75387708 1 13 O
0.16172742 0.17499020 0.75561701 2 14 Zn
0.16207058 0.24421551 0.91871837 1 15 O
0.16070972 0.43436987 0.92045621 2 16 Zn
0.33169628 0.49544783 -0.00217240 1 17 O
0.32805351 0.18639653 0.00454305 2 18 Zn
0.32942548 0.24534143 0.17040190 1 19 O
0.32841108 0.43495805 0.16344603 2 20 Zn
0.49480723 0.49327993 0.25158599 1 21 O
0.49474076 0.18405944 0.25484741 2 22 Zn
0.49551529 0.23530256 0.42446377 1 23 O
0.49516538 0.42270797 0.41135214 2 24 Zn
0.34821040 0.51364231 0.51365794 1 25 O
0.32836394 0.16573545 0.50419917 2 26 Zn
0.33028130 0.22978362 0.66918852 1 27 O
0.32455354 0.41557322 0.67138446 2 28 Zn
0.49926354 0.50792065 0.73390332 1 29 O
0.49628106 0.17316045 0.75509550 2 30 Zn
0.49508769 0.24577509 0.91643239 1 31 O
0.49498439 0.43547005 0.91009840 2 32 Zn
0.65884650 0.49575665 -0.00252425 1 33 O
0.66177823 0.18688875 0.00454588 2 34 Zn
0.66013905 0.24549236 0.17061447 1 35 O
0.66110012 0.43493898 0.16330612 2 36 Zn
0.82485227 0.49362224 0.25536668 1 37 O
0.82792741 0.18686242 0.25451551 2 38 Zn
0.82143090 0.24552761 0.42232055 1 39 O
0.81770622 0.43552488 0.42178720 2 40 Zn
0.64454916 0.51253250 0.51326532 1 41 O
0.66193962 0.16585978 0.50447241 2 42 Zn
0.66338804 0.23017401 0.66965018 1 43 O
0.67396668 0.41591165 0.67121002 2 44 Zn
0.83159317 0.49319286 0.75275688 1 45 O
0.83573474 0.18247157 0.75521682 2 46 Zn
0.82848801 0.24496230 0.91988149 1 47 O
0.82948934 0.43469558 0.92023476 2 48 Zn
0.00035138 0.99559895 -0.00319709 1 49 O
-0.00384680 0.68473570 -0.01450243 2 50 Zn
-0.00500351 0.74596694 0.15049439 1 51 O
-0.00494359 0.93521289 0.16191656 2 52 Zn
0.15975671 0.99811157 0.24679673 1 53 O
0.15154478 0.68319902 0.24410949 2 54 Zn
0.13660178 0.75636574 0.40348546 1 55 O
0.15845576 0.94582025 0.41238215 2 56 Zn
0.00356953 1.00647851 0.50863167 1 57 O
-0.00371981 0.67431653 0.50563450 2 58 Zn
0.00033003 0.74302011 0.66847402 1 59 O
0.00350103 0.93441720 0.67010565 2 60 Zn
0.17376726 0.98502854 0.75291748 1 61 O
0.17333837 0.68420444 0.74614481 2 62 Zn
0.17161629 0.74311652 0.91250943 1 63 O
0.16996803 0.93377666 0.92092757 2 64 Zn
0.33140797 0.99735911 0.00725829 1 65 O
0.32446311 0.68446528 0.01476685 2 66 Zn
0.32908187 0.74473120 0.18077278 1 67 O
0.32920716 0.93465976 0.17148284 2 68 Zn
0.49535317 0.99229637 0.25846352 1 69 O
0.49490369 0.68274847 0.26359395 2 70 Zn
0.49851474 0.72531554 0.44117501 1 71 O
0.50371072 0.92447115 0.42030240 2 72 Zn
0.33221433 0.97376324 0.50271932 1 73 O
0.29650167 0.71402277 0.48669922 2 74 Zn
0.35707234 0.72469562 0.66120500 1 75 O
0.33898692 0.92425869 0.67123762 2 76 Zn
0.50465421 0.98071137 0.75718546 1 77 O
0.50415157 0.70395428 0.79337187 2 78 Zn
0.49787534 0.75606985 0.95202971 1 79 O
0.50261240 0.94523279 0.92985192 2 80 Zn
0.67130078 0.99841306 0.00899144 1 81 O
0.67210908 0.68441848 0.01519414 2 82 Zn
0.66097140 0.74480512 0.18086205 1 83 O
0.66145703 0.93466390 0.17211578 2 84 Zn
0.83145438 0.99810875 0.24738241 1 85 O
0.83820641 0.68270415 0.24365609 2 86 Zn
0.85948375 0.75687330 0.40167717 1 87 O
0.84909265 0.94617351 0.41249958 2 88 Zn
0.67365767 0.97411454 0.50265946 1 89 O
0.70138090 0.71330559 0.48641925 2 90 Zn
0.64445415 0.72502588 0.66012605 1 91 O
0.67142916 0.92473727 0.67146577 2 92 Zn
0.83470223 0.99089276 0.75322878 1 93 O
0.82745608 0.68322785 0.74563596 2 94 Zn
0.82194203 0.74425529 0.91108223 1 95 O
0.83058858 0.93465246 0.92014723 2 96 Zn
0.49795901 0.60793278 0.58840472 3 97 Al
superc: Internal auxiliary supercell: 3 x 3 x 2 = 18
superc: Number of atoms, orbitals, and projectors: 1746 24426 27936
outcell: Unit cell vectors (Ang):
9.652500 0.000000 0.000000
0.000000 10.400000 0.000000
0.000000 0.000000 11.258330
outcell: Cell vector modules (Ang) : 9.652500 10.400000 11.258330
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 1130.1787
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 -92242.9630 -92242.9418 -92242.9565 0.0242 -2.9211
Dipole moment in 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 -92242.9647 -92242.9619 -92242.9767 0.0051 -2.9176
Dipole moment in 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 -92242.9633 -92242.9566 -92242.9711 0.0066 -2.9187
Dipole moment in 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 -92242.9627 -92242.9615 -92242.9761 0.0009 -2.9206
Dipole moment in 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 -92242.9627 -92242.9618 -92242.9766 0.0009 -2.9206
Dipole moment in 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 -92242.9627 -92242.9624 -92242.9771 0.0004 -2.9203
Dipole moment in 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) = -92242.9625
siesta: Atomic forces (eV/Ang):
1 0.004899 0.010398 0.006835
2 -0.004959 0.013459 -0.004995
3 -0.002281 -0.000366 -0.011972
4 0.001494 0.019093 0.008598
5 0.007153 0.000804 0.001451
6 0.012952 0.024581 0.016563
7 -0.011673 0.000276 -0.013070
8 -0.012947 -0.007829 -0.004384
9 0.002168 -0.001901 0.009880
10 0.008079 0.024511 0.019654
11 -0.001228 0.009692 -0.017131
12 -0.004460 -0.005068 0.009009
13 -0.014989 0.008811 0.015179
14 0.005191 0.013809 -0.013178
15 -0.006527 0.008720 -0.010389
16 0.008569 0.015289 0.009614
17 0.006611 0.003662 -0.007138
18 0.018021 -0.000221 0.007472
19 -0.005633 0.004102 -0.011663
20 0.002414 -0.009459 0.015145
21 0.002511 -0.008971 0.008303
22 -0.005578 0.022628 -0.002300
23 -0.003526 0.011587 -0.013701
24 -0.001495 0.013259 0.012083
25 0.013788 0.010738 0.009370
26 0.003591 -0.001164 0.005493
27 -0.008480 0.014464 -0.008751
28 -0.008272 -0.014056 0.016658
29 0.002919 0.004082 -0.004193
30 0.001285 0.023632 -0.009362
31 -0.001315 0.005850 -0.016864
32 0.001077 -0.002417 0.005900
33 -0.000108 0.003875 -0.003801
34 -0.009030 0.037998 0.013402
35 0.005687 -0.003780 -0.017344
36 -0.004084 0.006162 0.011374
37 -0.006201 -0.004308 -0.003949
38 -0.009788 0.021083 -0.001714
39 0.002885 -0.004119 -0.012237
40 0.012736 0.004716 0.002777
41 -0.004921 0.016137 0.005894
42 -0.000024 -0.034682 -0.002189
43 0.003256 0.009178 0.000220
44 -0.003216 -0.006469 0.017937
45 0.013277 0.005432 0.010693
46 -0.004740 0.030147 -0.003358
47 -0.000659 0.004272 -0.010254
48 -0.001340 -0.001829 0.012942
49 -0.000727 0.000761 0.009912
50 -0.009139 0.002613 0.003557
51 -0.003823 0.005104 -0.017107
52 0.004097 -0.005535 -0.002608
53 -0.001976 0.000021 0.017939
54 0.003428 0.021277 -0.012929
55 0.030172 0.002289 0.002910
56 0.023222 0.009721 -0.018069
57 -0.000845 0.016515 0.019468
58 -0.003943 -0.010366 -0.001431
59 -0.003916 0.005671 -0.010886
60 -0.000093 0.021032 0.020616
61 -0.005930 0.000865 0.017283
62 0.002135 0.004615 -0.008343
63 -0.014655 0.001589 -0.015428
64 0.001845 0.026165 -0.008466
65 0.000633 0.012315 0.008982
66 -0.005371 0.000456 -0.001689
67 -0.004448 0.001559 -0.000110
68 0.007111 0.009144 0.011660
69 0.000977 0.002764 0.021680
70 0.004528 0.021570 -0.003271
71 0.007986 -0.015915 0.006097
72 -0.003048 0.030146 0.008600
73 0.006017 0.000371 0.008857
74 -0.024587 0.014341 -0.039766
75 0.006449 0.006391 0.000717
76 0.006945 -0.014858 -0.024429
77 0.000529 -0.001735 0.026452
78 0.005699 0.018763 -0.013863
79 -0.010628 0.003037 0.005073
80 -0.008445 -0.009457 -0.018535
81 0.003185 -0.002741 0.015419
82 -0.013311 0.006368 -0.001994
83 0.000266 -0.001705 0.003351
84 -0.011894 0.004071 0.019711
85 -0.002574 -0.001995 0.022486
86 0.001593 0.023268 -0.014598
87 -0.024329 0.003475 -0.014357
88 -0.019385 0.018564 -0.015071
89 0.008300 0.006958 0.011101
90 0.011607 0.005855 -0.020122
91 -0.008121 0.005938 0.004765
92 0.005746 -0.001589 -0.013845
93 0.003529 -0.004548 0.008934
94 0.010224 0.010862 -0.000358
95 0.005518 0.010311 -0.009845
96 0.008473 -0.003460 0.006929
97 0.006693 0.031654 -0.019227
----------------------------------------
Tot -0.001192 0.588324 0.024666
----------------------------------------
Max 0.039766
Res 0.011715 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.039766 constrained
Stress-tensor-Voigt (kbar): -167.16 -149.71 -159.14 0.18 0.06 0.10
(Free)E + p*V (eV/cell) -92131.0518
Target enthalpy (eV/cell) -92242.9772
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
1 6.840 1.857 -0.047 1.780 1.767 1.771 -0.109 -0.107 -0.107
0.008 0.009 0.007 0.007 0.006
3 6.848 1.856 -0.047 1.780 1.768 1.779 -0.109 -0.107 -0.109
0.009 0.009 0.007 0.007 0.006
5 6.831 1.859 -0.047 1.776 1.748 1.778 -0.108 -0.103 -0.109
0.008 0.008 0.007 0.006 0.006
7 6.829 1.861 -0.048 1.750 1.776 1.773 -0.105 -0.107 -0.107
0.008 0.008 0.007 0.007 0.006
9 6.816 1.868 -0.050 1.763 1.779 1.734 -0.104 -0.106 -0.103
0.009 0.008 0.006 0.007 0.006
11 6.847 1.859 -0.049 1.779 1.771 1.777 -0.110 -0.108 -0.108
0.008 0.009 0.007 0.007 0.006
13 6.841 1.859 -0.048 1.771 1.773 1.772 -0.108 -0.108 -0.105
0.008 0.009 0.007 0.007 0.006
15 6.842 1.856 -0.046 1.772 1.772 1.777 -0.109 -0.107 -0.108
0.009 0.008 0.007 0.007 0.006
17 6.840 1.858 -0.048 1.778 1.762 1.776 -0.109 -0.106 -0.108
0.008 0.008 0.007 0.007 0.006
19 6.846 1.856 -0.047 1.779 1.769 1.777 -0.110 -0.107 -0.109
0.008 0.009 0.007 0.007 0.006
21 6.840 1.858 -0.047 1.775 1.752 1.787 -0.109 -0.102 -0.111
0.009 0.008 0.007 0.006 0.006
23 6.828 1.862 -0.049 1.737 1.776 1.781 -0.100 -0.107 -0.108
0.008 0.008 0.006 0.007 0.006
25 6.765 1.836 -0.038 1.741 1.767 1.728 -0.102 -0.104 -0.094
0.006 0.006 0.007 0.006 0.007
27 6.838 1.864 -0.051 1.742 1.779 1.786 -0.101 -0.109 -0.109
0.008 0.008 0.007 0.007 0.006
29 6.771 1.835 -0.038 1.740 1.703 1.802 -0.102 -0.089 -0.112
0.006 0.006 0.006 0.007 0.007
31 6.833 1.858 -0.047 1.754 1.768 1.784 -0.106 -0.106 -0.109
0.008 0.008 0.007 0.007 0.006
33 6.839 1.859 -0.048 1.778 1.761 1.775 -0.109 -0.107 -0.107
0.008 0.008 0.007 0.007 0.006
35 6.847 1.856 -0.047 1.779 1.770 1.777 -0.110 -0.108 -0.109
0.008 0.009 0.007 0.007 0.006
37 6.831 1.860 -0.047 1.775 1.748 1.778 -0.107 -0.103 -0.109
0.008 0.008 0.007 0.007 0.006
39 6.830 1.861 -0.048 1.753 1.775 1.771 -0.105 -0.107 -0.106
0.008 0.008 0.007 0.007 0.006
41 6.766 1.833 -0.037 1.743 1.767 1.727 -0.102 -0.104 -0.094
0.006 0.006 0.007 0.006 0.007
43 6.835 1.864 -0.051 1.744 1.779 1.780 -0.101 -0.108 -0.109
0.008 0.008 0.007 0.007 0.006
45 6.836 1.859 -0.048 1.768 1.771 1.769 -0.107 -0.108 -0.105
0.008 0.008 0.006 0.007 0.006
47 6.846 1.856 -0.047 1.778 1.770 1.778 -0.109 -0.108 -0.109
0.009 0.008 0.007 0.007 0.006
49 6.852 1.855 -0.047 1.779 1.787 1.769 -0.111 -0.110 -0.107
0.009 0.009 0.007 0.007 0.006
51 6.849 1.857 -0.048 1.775 1.777 1.778 -0.110 -0.110 -0.108
0.008 0.009 0.007 0.007 0.006
53 6.852 1.857 -0.049 1.785 1.766 1.783 -0.111 -0.106 -0.111
0.009 0.009 0.007 0.007 0.006
55 6.840 1.877 -0.059 1.786 1.760 1.759 -0.114 -0.108 -0.101
0.009 0.009 0.008 0.007 0.007
57 6.846 1.860 -0.049 1.787 1.756 1.779 -0.111 -0.107 -0.107
0.008 0.009 0.007 0.007 0.006
59 6.820 1.863 -0.049 1.779 1.772 1.735 -0.108 -0.104 -0.104
0.009 0.008 0.006 0.007 0.006
61 6.845 1.861 -0.050 1.776 1.778 1.766 -0.110 -0.108 -0.105
0.008 0.009 0.007 0.007 0.006
63 6.836 1.858 -0.047 1.786 1.755 1.770 -0.110 -0.105 -0.107
0.008 0.009 0.007 0.007 0.006
65 6.855 1.856 -0.048 1.786 1.779 1.772 -0.111 -0.109 -0.108
0.009 0.009 0.007 0.007 0.006
67 6.842 1.858 -0.048 1.778 1.775 1.768 -0.110 -0.109 -0.106
0.009 0.008 0.006 0.007 0.006
69 6.839 1.858 -0.047 1.774 1.759 1.781 -0.110 -0.104 -0.109
0.009 0.008 0.007 0.007 0.006
71 6.782 1.849 -0.047 1.778 1.734 1.741 -0.102 -0.095 -0.112
0.009 0.007 0.005 0.009 0.004
73 6.838 1.872 -0.054 1.771 1.764 1.771 -0.112 -0.105 -0.107
0.009 0.009 0.007 0.007 0.006
75 6.766 1.842 -0.042 1.769 1.735 1.730 -0.097 -0.107 -0.097
0.008 0.008 0.006 0.006 0.005
77 6.836 1.865 -0.051 1.777 1.758 1.771 -0.112 -0.105 -0.105
0.008 0.009 0.006 0.007 0.006
79 6.844 1.872 -0.056 1.792 1.729 1.794 -0.114 -0.097 -0.115
0.009 0.009 0.007 0.008 0.007
81 6.858 1.857 -0.049 1.787 1.779 1.775 -0.112 -0.109 -0.108
0.009 0.009 0.007 0.007 0.006
83 6.842 1.858 -0.048 1.777 1.775 1.767 -0.110 -0.109 -0.106
0.009 0.008 0.006 0.007 0.006
85 6.852 1.857 -0.048 1.786 1.767 1.781 -0.111 -0.107 -0.111
0.009 0.009 0.007 0.007 0.006
87 6.843 1.878 -0.060 1.785 1.759 1.764 -0.115 -0.108 -0.101
0.009 0.009 0.008 0.007 0.007
89 6.838 1.872 -0.054 1.770 1.765 1.770 -0.111 -0.106 -0.107
0.009 0.009 0.007 0.007 0.006
91 6.768 1.849 -0.046 1.775 1.729 1.731 -0.099 -0.106 -0.098
0.008 0.009 0.007 0.006 0.005
93 6.838 1.860 -0.048 1.772 1.774 1.765 -0.110 -0.107 -0.105
0.008 0.009 0.007 0.007 0.006
95 6.835 1.860 -0.048 1.784 1.752 1.773 -0.110 -0.104 -0.108
0.008 0.009 0.007 0.007 0.006
Species: Zn
Atom Qatom Qorb
4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy
3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx
2 11.162 0.296 0.265 1.980 1.979 1.975 1.975 1.975 0.004
0.004 0.006 0.005 0.005 0.227 0.234 0.231
4 11.181 0.320 0.256 1.980 1.980 1.974 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.232 0.232 0.231
6 11.170 0.303 0.265 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.005 0.227 0.234 0.233
8 11.224 0.387 0.236 1.980 1.980 1.972 1.977 1.972 0.005
0.005 0.006 0.006 0.006 0.235 0.234 0.221
10 11.179 0.323 0.258 1.981 1.981 1.974 1.976 1.974 0.004
0.003 0.005 0.005 0.005 0.223 0.233 0.232
12 11.184 0.317 0.262 1.980 1.981 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.005 0.230 0.233 0.235
14 11.169 0.297 0.272 1.979 1.979 1.975 1.975 1.974 0.004
0.005 0.006 0.005 0.005 0.227 0.234 0.232
16 11.169 0.304 0.264 1.979 1.980 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.229 0.232 0.233
18 11.168 0.299 0.265 1.981 1.980 1.975 1.976 1.974 0.004
0.004 0.006 0.005 0.005 0.228 0.235 0.233
20 11.175 0.313 0.260 1.981 1.979 1.974 1.975 1.975 0.004
0.005 0.006 0.005 0.005 0.230 0.233 0.231
22 11.172 0.305 0.265 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.006 0.228 0.232 0.234
24 11.194 0.353 0.269 1.980 1.974 1.971 1.978 1.969 0.005
0.007 0.006 0.006 0.005 0.224 0.227 0.219
26 11.191 0.330 0.261 1.978 1.978 1.975 1.977 1.974 0.005
0.005 0.006 0.005 0.006 0.225 0.233 0.235
28 11.195 0.356 0.270 1.976 1.978 1.974 1.974 1.969 0.006
0.006 0.005 0.004 0.007 0.224 0.221 0.224
30 11.183 0.319 0.263 1.980 1.978 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.006 0.227 0.236 0.232
32 11.201 0.346 0.252 1.980 1.979 1.977 1.972 1.973 0.005
0.005 0.006 0.006 0.006 0.237 0.216 0.240
34 11.166 0.295 0.268 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.227 0.235 0.233
36 11.177 0.314 0.260 1.981 1.979 1.974 1.975 1.975 0.004
0.005 0.006 0.005 0.005 0.230 0.233 0.231
38 11.168 0.302 0.265 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.005 0.227 0.233 0.233
40 11.221 0.380 0.240 1.980 1.980 1.972 1.977 1.972 0.005
0.005 0.006 0.006 0.006 0.236 0.234 0.221
42 11.193 0.335 0.257 1.978 1.978 1.975 1.977 1.974 0.005
0.005 0.006 0.005 0.006 0.225 0.233 0.234
44 11.200 0.363 0.265 1.976 1.978 1.974 1.974 1.970 0.006
0.006 0.005 0.004 0.007 0.224 0.221 0.225
46 11.171 0.301 0.269 1.980 1.980 1.975 1.975 1.974 0.004
0.004 0.006 0.005 0.005 0.229 0.233 0.231
48 11.173 0.305 0.264 1.980 1.980 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.230 0.233 0.233
50 11.180 0.306 0.267 1.979 1.980 1.974 1.977 1.973 0.004
0.004 0.005 0.005 0.006 0.231 0.235 0.234
52 11.155 0.278 0.276 1.979 1.979 1.975 1.976 1.974 0.004
0.004 0.005 0.005 0.006 0.227 0.234 0.232
54 11.163 0.271 0.288 1.978 1.978 1.976 1.975 1.974 0.005
0.004 0.005 0.004 0.006 0.230 0.233 0.237
56 11.165 0.261 0.298 1.982 1.980 1.973 1.974 1.975 0.002
0.004 0.006 0.006 0.004 0.229 0.237 0.235
58 11.199 0.288 0.301 1.980 1.973 1.974 1.975 1.973 0.003
0.007 0.006 0.004 0.003 0.236 0.240 0.235
60 11.182 0.326 0.260 1.980 1.979 1.975 1.974 1.974 0.004
0.004 0.006 0.006 0.006 0.227 0.230 0.233
62 11.199 0.352 0.251 1.979 1.980 1.972 1.976 1.973 0.005
0.005 0.006 0.006 0.007 0.228 0.234 0.226
64 11.162 0.289 0.273 1.979 1.980 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.227 0.232 0.234
66 11.166 0.287 0.280 1.979 1.978 1.974 1.975 1.975 0.004
0.005 0.006 0.005 0.005 0.229 0.234 0.230
68 11.161 0.289 0.271 1.979 1.979 1.975 1.975 1.975 0.004
0.004 0.005 0.005 0.006 0.227 0.234 0.232
70 11.178 0.326 0.259 1.980 1.979 1.976 1.973 1.973 0.005
0.004 0.007 0.006 0.006 0.229 0.221 0.235
72 11.195 0.323 0.271 1.979 1.978 1.975 1.974 1.976 0.003
0.004 0.006 0.006 0.006 0.215 0.239 0.240
74 11.227 0.381 0.300 1.977 1.983 1.978 1.965 1.972 0.004
0.003 0.007 0.005 0.006 0.218 0.215 0.215
76 11.191 0.326 0.268 1.978 1.978 1.975 1.974 1.976 0.004
0.004 0.006 0.006 0.006 0.214 0.237 0.239
78 11.221 0.392 0.294 1.986 1.972 1.959 1.976 1.981 0.002
0.006 0.006 0.008 0.005 0.215 0.209 0.212
80 11.161 0.264 0.293 1.981 1.981 1.974 1.973 1.974 0.003
0.002 0.006 0.006 0.005 0.228 0.236 0.235
82 11.172 0.286 0.284 1.979 1.978 1.974 1.975 1.975 0.004
0.005 0.005 0.005 0.005 0.230 0.236 0.231
84 11.159 0.286 0.274 1.979 1.979 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.227 0.233 0.232
86 11.165 0.266 0.293 1.978 1.978 1.976 1.975 1.974 0.005
0.004 0.004 0.004 0.006 0.231 0.234 0.238
88 11.162 0.269 0.292 1.982 1.980 1.973 1.974 1.975 0.002
0.004 0.006 0.006 0.004 0.226 0.235 0.234
90 11.230 0.379 0.303 1.976 1.982 1.977 1.964 1.973 0.004
0.003 0.007 0.005 0.006 0.218 0.216 0.216
92 11.199 0.338 0.264 1.978 1.978 1.975 1.975 1.976 0.004
0.004 0.006 0.006 0.006 0.212 0.238 0.240
94 11.208 0.353 0.254 1.979 1.980 1.972 1.976 1.973 0.005
0.005 0.006 0.006 0.006 0.231 0.235 0.227
96 11.164 0.292 0.272 1.979 1.979 1.975 1.975 1.974 0.004
0.004 0.005 0.005 0.006 0.226 0.233 0.234
Species: Al
Atom Qatom Qorb
3s 3s 3py 3pz 3px 3py 3pz 3px
3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2
97 2.351 0.582 0.024 0.123 0.057 0.060 0.169 0.210 0.207
0.198 0.196 0.177 0.188 0.158
mulliken: Qtot = 867.000
* Maximum dynamic memory allocated = 126 MB
outcoor: Relaxed atomic coordinates (fractional):
-0.00478354 0.49537828 0.00526436 1 1 O
-0.00479160 0.18520115 0.00467112 2 2 Zn
-0.00515988 0.24579837 0.17030625 1 3 O
-0.00513333 0.43508115 0.17176481 2 4 Zn
0.16478514 0.49391581 0.25536804 1 5 O
0.16157757 0.18691450 0.25448309 2 6 Zn
0.17006113 0.24594301 0.42200683 1 7 O
0.17288348 0.43580641 0.42177068 2 8 Zn
-0.00453518 0.48513795 0.50071699 1 9 O
-0.00464481 0.19615208 0.50413829 2 10 Zn
0.00029335 0.24531140 0.67243720 1 11 O
0.00205899 0.43504303 0.67117736 2 12 Zn
0.16916518 0.49452383 0.75387708 1 13 O
0.16172742 0.17499020 0.75561701 2 14 Zn
0.16207058 0.24421551 0.91871837 1 15 O
0.16070972 0.43436987 0.92045621 2 16 Zn
0.33169628 0.49544783 -0.00217240 1 17 O
0.32805351 0.18639653 0.00454305 2 18 Zn
0.32942548 0.24534143 0.17040190 1 19 O
0.32841108 0.43495805 0.16344603 2 20 Zn
0.49480723 0.49327993 0.25158599 1 21 O
0.49474076 0.18405944 0.25484741 2 22 Zn
0.49551529 0.23530256 0.42446377 1 23 O
0.49516538 0.42270797 0.41135214 2 24 Zn
0.34821040 0.51364231 0.51365794 1 25 O
0.32836394 0.16573545 0.50419917 2 26 Zn
0.33028130 0.22978362 0.66918852 1 27 O
0.32455354 0.41557322 0.67138446 2 28 Zn
0.49926354 0.50792065 0.73390332 1 29 O
0.49628106 0.17316045 0.75509550 2 30 Zn
0.49508769 0.24577509 0.91643239 1 31 O
0.49498439 0.43547005 0.91009840 2 32 Zn
0.65884650 0.49575665 -0.00252425 1 33 O
0.66177823 0.18688875 0.00454588 2 34 Zn
0.66013905 0.24549236 0.17061447 1 35 O
0.66110012 0.43493898 0.16330612 2 36 Zn
0.82485227 0.49362224 0.25536668 1 37 O
0.82792741 0.18686242 0.25451551 2 38 Zn
0.82143090 0.24552761 0.42232055 1 39 O
0.81770622 0.43552488 0.42178720 2 40 Zn
0.64454916 0.51253250 0.51326532 1 41 O
0.66193962 0.16585978 0.50447241 2 42 Zn
0.66338804 0.23017401 0.66965018 1 43 O
0.67396668 0.41591165 0.67121002 2 44 Zn
0.83159317 0.49319286 0.75275688 1 45 O
0.83573474 0.18247157 0.75521682 2 46 Zn
0.82848801 0.24496230 0.91988149 1 47 O
0.82948934 0.43469558 0.92023476 2 48 Zn
0.00035138 0.99559895 -0.00319709 1 49 O
-0.00384680 0.68473570 -0.01450243 2 50 Zn
-0.00500351 0.74596694 0.15049439 1 51 O
-0.00494359 0.93521289 0.16191656 2 52 Zn
0.15975671 0.99811157 0.24679673 1 53 O
0.15154478 0.68319902 0.24410949 2 54 Zn
0.13660178 0.75636574 0.40348546 1 55 O
0.15845576 0.94582025 0.41238215 2 56 Zn
0.00356953 1.00647851 0.50863167 1 57 O
-0.00371981 0.67431653 0.50563450 2 58 Zn
0.00033003 0.74302011 0.66847402 1 59 O
0.00350103 0.93441720 0.67010565 2 60 Zn
0.17376726 0.98502854 0.75291748 1 61 O
0.17333837 0.68420444 0.74614481 2 62 Zn
0.17161629 0.74311652 0.91250943 1 63 O
0.16996803 0.93377666 0.92092757 2 64 Zn
0.33140797 0.99735911 0.00725829 1 65 O
0.32446311 0.68446528 0.01476685 2 66 Zn
0.32908187 0.74473120 0.18077278 1 67 O
0.32920716 0.93465976 0.17148284 2 68 Zn
0.49535317 0.99229637 0.25846352 1 69 O
0.49490369 0.68274847 0.26359395 2 70 Zn
0.49851474 0.72531554 0.44117501 1 71 O
0.50371072 0.92447115 0.42030240 2 72 Zn
0.33221433 0.97376324 0.50271932 1 73 O
0.29650167 0.71402277 0.48669922 2 74 Zn
0.35707234 0.72469562 0.66120500 1 75 O
0.33898692 0.92425869 0.67123762 2 76 Zn
0.50465421 0.98071137 0.75718546 1 77 O
0.50415157 0.70395428 0.79337187 2 78 Zn
0.49787534 0.75606985 0.95202971 1 79 O
0.50261240 0.94523279 0.92985192 2 80 Zn
0.67130078 0.99841306 0.00899144 1 81 O
0.67210908 0.68441848 0.01519414 2 82 Zn
0.66097140 0.74480512 0.18086205 1 83 O
0.66145703 0.93466390 0.17211578 2 84 Zn
0.83145438 0.99810875 0.24738241 1 85 O
0.83820641 0.68270415 0.24365609 2 86 Zn
0.85948375 0.75687330 0.40167717 1 87 O
0.84909265 0.94617351 0.41249958 2 88 Zn
0.67365767 0.97411454 0.50265946 1 89 O
0.70138090 0.71330559 0.48641925 2 90 Zn
0.64445415 0.72502588 0.66012605 1 91 O
0.67142916 0.92473727 0.67146577 2 92 Zn
0.83470223 0.99089276 0.75322878 1 93 O
0.82745608 0.68322785 0.74563596 2 94 Zn
0.82194203 0.74425529 0.91108223 1 95 O
0.83058858 0.93465246 0.92014723 2 96 Zn
0.49795901 0.60793278 0.58840472 3 97 Al
coxmol: Writing XMOL coordinates into file 1Al-inter-wurtzite-nonuniexp-a.xyz
coceri: Writing CERIUS coordinates into file 1Al-inter-wurtzite-nonuniexp-a.xtl
Writing WFSX for COOP/COHP in 1Al-inter-wurtzite-nonuniexp-a.fullBZ.WFSX
writewave: Wave Functions Coefficients
Number of k-points = 8
Number of Spins = 1
Number of basis orbs = 1357
******
k-point = 1 0.000000 0.000000 0.000000
Spin component = 1
Num. wavefunctions = 1357
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 2 0.172231 0.000000 0.000000
Spin component = 1
Num. wavefunctions = 1357
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 3 0.000000 0.159852 0.000000
Spin component = 1
Num. wavefunctions = 1357
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 4 0.172231 0.159852 0.000000
Spin component = 1
Num. wavefunctions = 1357
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 5 0.000000 0.000000 0.147665
Spin component = 1
Num. wavefunctions = 1357
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 6 0.172231 0.000000 0.147665
Spin component = 1
Num. wavefunctions = 1357
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 7 0.000000 0.159852 0.147665
Spin component = 1
Num. wavefunctions = 1357
Use readwfsx utility to print wavefunction coefficients from WFSX file
******
k-point = 8 0.172231 0.159852 0.147665
Spin component = 1
Num. wavefunctions = 1357
Use readwfsx utility to print wavefunction coefficients from WFSX file
siesta: Eigenvalues (eV):
ik is eps
1 1 -24.40 -23.65 -23.60 -23.56 -23.50 -23.37 -23.26 -23.22 -23.18 -23.16
-23.13 -23.09 -23.02 -23.01 -23.00 -22.95 -22.94 -22.89 -22.88 -22.87
-22.85 -22.84 -22.81 -22.79 -22.78 -22.77 -22.74 -22.73 -22.70 -22.68
-22.67 -22.67 -22.66 -22.65 -22.63 -22.62 -22.60 -22.60 -22.58 -22.57
-22.54 -22.53 -22.53 -22.52 -22.49 -22.46 -22.45 -22.43 -13.23 -12.59
-12.49 -12.41 -12.37 -12.33 -12.33 -12.21 -12.12 -12.08 -12.01 -11.94
-11.92 -11.88 -11.86 -11.84 -11.82 -11.80 -11.76 -11.75 -11.74 -11.74
-11.73 -11.71 -11.71 -11.69 -11.68 -11.67 -11.66 -11.66 -11.65 -11.65
-11.63 -11.62 -11.62 -11.60 -11.59 -11.58 -11.57 -11.56 -11.56 -11.54
-11.53 -11.53 -11.52 -11.51 -11.50 -11.50 -11.49 -11.47 -11.46 -11.45
-11.44 -11.43 -11.42 -11.41 -11.40 -11.40 -11.39 -11.39 -11.38 -11.37
-11.36 -11.36 -11.35 -11.35 -11.34 -11.33 -11.32 -11.31 -11.29 -11.29
-11.28 -11.28 -11.26 -11.26 -11.25 -11.25 -11.24 -11.24 -11.23 -11.23
-11.22 -11.21 -11.21 -11.20 -11.19 -11.18 -11.17 -11.17 -11.16 -11.16
-11.16 -11.15 -11.15 -11.13 -11.13 -11.11 -11.11 -11.10 -11.10 -11.09
-11.09 -11.07 -11.07 -11.06 -11.04 -11.04 -11.04 -11.03 -11.02 -11.02
-11.02 -11.01 -11.00 -10.98 -10.98 -10.97 -10.96 -10.96 -10.96 -10.95
-10.94 -10.94 -10.93 -10.92 -10.92 -10.91 -10.89 -10.86 -10.85 -10.84
-10.83 -10.81 -10.81 -10.80 -10.79 -10.78 -10.75 -10.73 -10.73 -10.72
-10.71 -10.70 -10.68 -10.68 -10.66 -10.66 -10.63 -10.63 -10.62 -10.61
-10.60 -10.58 -10.58 -10.57 -10.57 -10.56 -10.54 -10.54 -10.52 -10.52
-10.51 -10.50 -10.50 -10.50 -10.48 -10.48 -10.46 -10.46 -10.45 -10.44
-10.43 -10.42 -10.41 -10.41 -10.39 -10.37 -10.37 -10.36 -10.36 -10.35
-10.34 -10.34 -10.33 -10.31 -10.31 -10.30 -10.30 -10.29 -10.29 -10.28
-10.27 -10.27 -10.26 -10.25 -10.25 -10.24 -10.24 -10.23 -10.22 -10.22
-10.21 -10.21 -10.21 -10.19 -10.19 -10.19 -10.18 -10.18 -10.16 -10.16
-10.16 -10.15 -10.15 -10.14 -10.14 -10.13 -10.12 -10.11 -10.11 -10.11
-10.10 -10.09 -10.09 -10.08 -10.08 -10.08 -10.06 -10.05 -10.03 -10.00
-9.99 -9.96 -9.94 -9.93 -9.92 -9.91 -9.88 -9.86 -9.84 -9.82
-9.80 -9.79 -9.77 -9.74 -9.70 -9.70 -9.62 -9.60 -9.57 -9.53
-9.51 -9.47 -9.46 -9.45 -9.42 -9.39 -9.33 -9.31 -9.26 -9.24
-9.21 -9.17 -9.14 -9.12 -9.12 -9.09 -9.05 -9.03 -9.01 -8.99
-8.97 -8.95 -8.90 -8.77 -8.73 -8.62 -8.60 -8.58 -8.54 -8.48
-8.46 -8.40 -8.40 -8.36 -8.35 -8.35 -8.32 -8.28 -8.24 -8.22
-8.18 -8.16 -8.14 -8.13 -8.05 -8.00 -7.96 -7.91 -7.89 -7.85
-7.81 -7.77 -7.76 -7.73 -7.66 -7.63 -7.59 -7.57 -7.56 -7.55
-7.48 -7.46 -7.38 -7.37 -7.34 -7.31 -7.28 -7.25 -7.23 -7.22
-7.20 -7.17 -7.17 -7.15 -7.11 -7.10 -7.09 -7.06 -7.05 -7.01
-6.97 -6.96 -6.95 -6.91 -6.90 -6.87 -6.87 -6.84 -6.83 -6.81
-6.80 -6.78 -6.77 -6.76 -6.75 -6.73 -6.72 -6.70 -6.69 -6.67
-6.64 -6.64 -6.62 -6.62 -6.61 -6.58 -6.56 -6.51 -6.50 -6.44
-6.41 -6.40 -6.39 -6.36 -6.35 -6.29 -6.25 -6.22 -6.20 -6.14
-6.09 -6.06 -6.01 -6.00 -5.98 -5.90 -5.87 -5.84 -5.82 -5.54
-5.50 -5.45 -4.63 -2.27 -2.24 -2.02 -2.00 -1.74 -1.67 -0.89
-0.80 -0.77 -0.75 -0.68 -0.66 -0.54 -0.45 -0.35 -0.34 -0.29
-0.20 -0.04 0.03 0.19 0.22 0.26 0.30 0.39 0.46 0.52
0.55 0.61 0.66 1.52 1.70 1.84 1.90 2.01 2.03 2.17
2.19 2.24 2.27 2.33 2.34 2.42 2.50 2.53 2.61 2.64
2.73 2.75 2.84 2.89 2.94 3.01 3.04 3.06 3.09 3.17
3.19 3.22 3.26 3.29 3.33 3.38 3.42 3.44 3.54 3.55
3.60 3.63 3.66 3.73 3.77 3.80 3.82 3.86 3.87 3.92
3.98 4.02 4.04 4.08 4.13 4.20 4.26 4.39 4.53 4.68
4.72 4.76 4.85 4.94 4.99 5.02 5.07 5.10 5.14 5.26
5.41 5.60 5.66 5.75 5.85 5.90 5.96 6.07 6.10 6.15
6.23 6.31 6.40 6.42 6.45 6.53 6.59 6.71 6.72 6.77
6.89 6.94 6.97 6.99 7.07 7.09 7.23 7.43 7.45 7.52
7.64 7.75 7.78 7.88 7.91 7.97 8.02 8.15 8.19 8.30
8.34 8.38 8.41 8.50 8.55 8.57 8.60 8.63 8.74 8.79
8.83 8.84 8.86 8.93 8.94 8.98 9.04 9.07 9.11 9.14
9.20 9.23 9.26 9.30 9.36 9.39 9.42 9.43 9.46 9.47
9.50 9.61 9.63 9.68 9.73 9.79 9.83 9.87 9.94 9.95
9.99 10.11 10.15 10.16 10.21 10.28 10.41 10.61 10.68 10.74
10.94 10.99 11.25 11.40 11.49 11.60 11.72 11.74 12.02 15.55
15.83 16.66 17.27 17.40 17.94 18.10 18.22 18.66 19.16 19.32
19.58 19.91 20.20 20.43 20.53 20.90 21.15 21.39 21.73 21.75
21.91 21.96 22.08 22.12 22.44 22.62 22.74 22.81 22.84 22.92
23.02 23.40 23.54 23.90 24.02 24.13 24.39 24.74 24.86 24.89
25.29 25.45 25.87 26.13 26.27 26.48 26.69 26.86 27.21 27.24
27.47 27.53 27.94 28.00 28.06 28.12 28.22 28.50 28.63 28.72
28.87 28.99 29.16 29.19 29.35 29.48 29.52 29.59 29.66 29.73
29.80 29.94 29.96 29.99 30.06 30.13 30.35 30.37 30.46 30.54
30.56 30.60 30.61 30.69 30.72 30.77 30.85 30.90 30.94 30.98
31.00 31.05 31.18 31.27 31.31 31.37 31.38 31.41 31.45 31.47
31.57 31.58 31.63 31.66 31.69 31.70 31.74 31.78 31.81 31.84
31.89 31.93 31.94 31.99 32.01 32.04 32.07 32.12 32.16 32.20
32.22 32.28 32.33 32.33 32.38 32.40 32.42 32.46 32.52 32.53
32.56 32.59 32.60 32.68 32.76 32.82 32.84 32.86 32.90 32.95
32.98 32.99 33.01 33.06 33.08 33.16 33.17 33.27 33.30 33.31
33.39 33.42 33.48 33.58 33.60 33.65 33.67 33.72 33.77 33.80
33.82 33.89 33.90 33.95 33.97 34.00 34.01 34.11 34.14 34.16
34.18 34.22 34.24 34.27 34.32 34.34 34.36 34.38 34.41 34.42
34.47 34.49 34.53 34.56 34.58 34.65 34.72 34.73 34.77 34.82
34.86 34.89 34.92 34.95 34.98 35.01 35.09 35.10 35.17 35.19
35.24 35.27 35.31 35.36 35.40 35.44 35.45 35.49 35.51 35.55
35.55 35.58 35.62 35.67 35.69 35.75 35.77 35.84 35.87 35.92
35.95 35.99 36.01 36.11 36.14 36.26 36.38 36.45 36.67 36.93
36.94 37.32 37.47 37.78 38.06 38.29 38.62 38.78 38.96 39.06
39.33 39.64 39.69 39.73 40.04 40.11 40.23 40.35 40.71 40.81
41.15 41.39 41.63 41.82 42.02 42.49 42.59 43.19 43.44 43.49
43.64 43.77 44.02 44.07 44.15 44.19 44.34 44.46 44.53 44.77
44.86 44.93 45.12 45.21 45.40 45.50 45.51 45.68 45.75 45.86
45.98 46.13 46.13 46.32 46.37 46.41 46.47 46.54 46.64 46.93
47.09 47.25 47.35 47.41 47.50 47.59 47.72 47.81 47.84 47.90
48.00 48.11 48.17 48.22 48.29 48.36 48.38 48.51 48.57 48.67
48.70 48.78 48.93 49.02 49.13 49.18 49.31 49.34 49.42 49.53
49.60 49.61 49.70 49.75 49.84 49.88 49.91 49.97 50.12 50.14
50.16 50.27 50.32 50.34 50.42 50.51 50.56 50.65 50.68 50.75
50.83 50.88 50.98 51.01 51.08 51.13 51.14 51.23 51.26 51.30
51.43 51.46 51.50 51.59 51.61 51.72 51.83 51.87 51.90 51.99
52.07 52.14 52.21 52.24 52.32 52.39 52.45 52.55 52.64 52.70
52.78 52.83 52.88 52.95 53.01 53.10 53.14 53.23 53.37 53.42
53.44 53.50 53.63 53.70 53.81 53.91 54.05 54.12 54.20 54.22
54.26 54.33 54.43 54.49 54.59 54.75 54.83 54.88 54.93 55.00
55.07 55.22 55.28 55.31 55.44 55.49 55.63 55.72 55.78 55.93
56.00 56.09 56.16 56.23 56.28 56.46 56.56 56.67 56.72 56.89
57.01 57.12 57.22 57.33 57.51 57.82 57.96 58.03 58.15 58.56
58.79 59.05 59.22 59.48 59.76 59.99 60.39 60.56 60.83 61.27
61.57 61.74 61.96 62.01 62.23 62.29 62.73 62.89 63.04 63.23
63.40 63.73 63.91 64.32 64.71 64.83 64.98 65.40 65.48 65.77
65.87 66.31 66.76 66.98 67.00 67.12 67.22 67.41 67.45 67.56
67.91 68.04 68.40 68.48 68.82 69.01 69.35 69.53 69.71 69.96
70.13 70.15 73.58 74.44 74.67 75.22 75.59 97.43 98.67 98.90
99.10 99.38 99.97 100.65 101.11 101.35 101.63 101.75 102.23 102.80
102.84 103.00 103.24 103.35 104.16 104.19 104.20 104.26 104.54 104.77
105.17 105.18 105.26 105.31 105.44 105.55 105.64 105.70 105.80 105.94
105.99 106.04 106.19 106.28 106.31 106.67 106.76 106.78 107.03 107.26
107.32 107.42 107.55 107.74 107.79 108.24 108.36 108.50 108.73 108.88
108.95 109.18 109.53 109.59 109.80 109.87 109.92 110.04 110.25 110.30
110.40 110.45 110.51 110.63 110.88 110.90 111.04 111.15 111.27 111.49
111.57 111.64 111.79 111.81 111.89 112.09 112.12 112.22 112.36 112.37
112.70 112.78 113.04 113.24 113.34 113.39 113.58 113.67 113.86 113.95
114.14 114.49 115.01 116.06 116.20 117.02 117.57 117.75 118.36 118.48
118.70 119.03 119.11 119.20 119.33 119.38 119.55 119.61 119.99 120.11
120.31 120.39 120.66 120.73 120.83 120.87 120.95 121.13 121.29 121.58
121.81 121.95 122.17 122.18 122.32 122.47 122.51 122.75 122.77 122.88
122.93 123.05 123.18 123.37 123.48 123.62 123.77 123.87 124.10 124.38
124.47 124.47 124.60 124.83 124.95 125.08 125.18 125.27 125.40 125.55
125.67 125.79 126.00 126.11 126.18 126.27 126.41 126.67 126.74 126.88
127.00 127.06 127.10 127.32 127.41 127.58 127.60 127.63 127.69 127.85
127.96 128.03 128.10 128.18 128.21 128.41 128.43 128.50 128.54 128.60
128.66 128.67 128.73 128.91 128.93 129.04 129.13 129.15 129.27 129.33
129.41 129.48 129.52 129.61 129.63 129.64 129.81 129.83 129.90 129.93
129.98 130.11 130.19 130.23 130.28 130.33 130.40 130.51 130.57 130.71
130.77 130.84 130.98 131.00 131.24 131.26 131.43 131.57 131.68 131.82
131.87 132.10 132.24 132.38 132.57 132.98 133.04 133.08 133.17 133.31
133.39 133.44 134.05 134.25 134.48 134.51 134.74
2 1 -24.40 -23.66 -23.64 -23.54 -23.46 -23.37 -23.24 -23.22 -23.21 -23.20
-23.13 -23.07 -23.04 -23.03 -22.99 -22.96 -22.95 -22.90 -22.88 -22.87
-22.84 -22.82 -22.81 -22.79 -22.76 -22.76 -22.74 -22.73 -22.71 -22.69
-22.69 -22.67 -22.64 -22.63 -22.62 -22.62 -22.60 -22.59 -22.58 -22.56
-22.55 -22.54 -22.52 -22.51 -22.50 -22.46 -22.45 -22.42 -13.22 -12.62
-12.53 -12.45 -12.36 -12.35 -12.32 -12.19 -12.11 -12.09 -12.02 -11.97
-11.86 -11.85 -11.83 -11.82 -11.81 -11.75 -11.74 -11.73 -11.72 -11.71
-11.71 -11.70 -11.68 -11.67 -11.67 -11.66 -11.65 -11.64 -11.64 -11.62
-11.61 -11.61 -11.60 -11.59 -11.58 -11.58 -11.56 -11.56 -11.55 -11.54
-11.54 -11.53 -11.52 -11.52 -11.50 -11.49 -11.49 -11.47 -11.46 -11.46
-11.45 -11.45 -11.43 -11.42 -11.41 -11.41 -11.40 -11.39 -11.38 -11.37
-11.36 -11.35 -11.35 -11.34 -11.33 -11.33 -11.32 -11.31 -11.30 -11.29
-11.29 -11.28 -11.28 -11.27 -11.27 -11.26 -11.25 -11.25 -11.24 -11.23
-11.22 -11.21 -11.21 -11.20 -11.20 -11.19 -11.19 -11.18 -11.17 -11.16
-11.16 -11.15 -11.15 -11.14 -11.14 -11.13 -11.11 -11.11 -11.11 -11.09
-11.08 -11.08 -11.07 -11.06 -11.06 -11.05 -11.05 -11.03 -11.03 -11.02
-11.02 -11.01 -11.00 -11.00 -10.99 -10.98 -10.98 -10.96 -10.96 -10.95
-10.94 -10.94 -10.93 -10.90 -10.90 -10.89 -10.88 -10.87 -10.87 -10.86
-10.86 -10.84 -10.82 -10.82 -10.81 -10.80 -10.79 -10.79 -10.77 -10.76
-10.75 -10.72 -10.71 -10.69 -10.69 -10.67 -10.65 -10.64 -10.62 -10.61
-10.60 -10.60 -10.58 -10.57 -10.56 -10.56 -10.55 -10.54 -10.54 -10.52
-10.52 -10.52 -10.51 -10.49 -10.48 -10.47 -10.47 -10.46 -10.45 -10.44
-10.44 -10.42 -10.42 -10.40 -10.39 -10.39 -10.38 -10.38 -10.37 -10.35
-10.34 -10.34 -10.33 -10.32 -10.30 -10.29 -10.29 -10.28 -10.28 -10.27
-10.26 -10.26 -10.26 -10.25 -10.24 -10.24 -10.23 -10.22 -10.22 -10.21
-10.20 -10.20 -10.20 -10.19 -10.18 -10.17 -10.17 -10.17 -10.16 -10.15
-10.15 -10.14 -10.14 -10.14 -10.13 -10.12 -10.11 -10.10 -10.10 -10.09
-10.08 -10.07 -10.06 -10.06 -10.05 -10.04 -10.04 -10.03 -10.02 -10.01
-10.01 -9.99 -9.99 -9.97 -9.96 -9.94 -9.91 -9.89 -9.88 -9.84
-9.82 -9.80 -9.79 -9.78 -9.74 -9.71 -9.65 -9.61 -9.59 -9.57
-9.52 -9.50 -9.46 -9.45 -9.44 -9.43 -9.39 -9.36 -9.22 -9.20
-9.17 -9.16 -9.15 -9.14 -9.13 -9.08 -9.03 -9.02 -8.91 -8.85
-8.83 -8.72 -8.69 -8.66 -8.65 -8.61 -8.55 -8.52 -8.48 -8.47
-8.43 -8.37 -8.35 -8.33 -8.28 -8.25 -8.22 -8.19 -8.16 -8.15
-8.11 -8.07 -8.06 -8.05 -7.99 -7.98 -7.94 -7.92 -7.90 -7.89
-7.86 -7.84 -7.81 -7.80 -7.75 -7.73 -7.71 -7.69 -7.61 -7.60
-7.49 -7.43 -7.41 -7.35 -7.33 -7.32 -7.23 -7.22 -7.19 -7.17
-7.16 -7.12 -7.11 -7.10 -7.09 -7.06 -7.02 -7.02 -7.01 -6.96
-6.96 -6.93 -6.93 -6.90 -6.88 -6.87 -6.85 -6.84 -6.83 -6.82
-6.81 -6.80 -6.79 -6.77 -6.76 -6.74 -6.73 -6.72 -6.72 -6.70
-6.69 -6.68 -6.66 -6.65 -6.62 -6.62 -6.61 -6.59 -6.53 -6.51
-6.43 -6.41 -6.40 -6.35 -6.35 -6.33 -6.31 -6.28 -6.22 -6.21
-6.17 -6.14 -6.13 -6.12 -6.11 -6.09 -6.07 -6.05 -5.77 -5.74
-5.63 -5.60 -3.49 -3.41 -1.78 -1.71 -1.66 -1.63 -1.53 -1.50
-1.37 -1.34 -0.68 -0.47 -0.38 -0.34 -0.31 -0.25 -0.19 -0.13
0.19 0.25 0.27 0.34 0.43 0.52 0.58 0.64 0.72 0.83
0.87 1.02 1.06 1.15 1.22 1.24 1.26 1.37 1.47 1.49
1.57 1.68 2.04 2.10 2.13 2.19 2.26 2.33 2.42 2.44
2.53 2.62 2.76 2.78 2.89 2.94 2.97 3.07 3.13 3.17
3.22 3.26 3.30 3.34 3.37 3.42 3.47 3.51 3.55 3.58
3.67 3.76 3.78 3.84 3.89 3.97 4.03 4.08 4.13 4.22
4.42 4.54 4.56 4.57 4.69 4.75 4.82 4.84 4.90 4.94
4.95 5.00 5.05 5.06 5.08 5.12 5.21 5.30 5.34 5.49
5.53 5.58 5.61 5.72 5.79 5.83 5.87 5.92 5.98 6.14
6.18 6.28 6.34 6.42 6.44 6.51 6.55 6.72 6.73 6.73
6.79 6.82 6.88 6.92 7.01 7.09 7.10 7.23 7.33 7.39
7.41 7.54 7.59 7.65 7.77 7.81 7.83 7.88 7.99 8.06
8.07 8.15 8.16 8.23 8.29 8.33 8.37 8.46 8.51 8.57
8.59 8.62 8.69 8.74 8.77 8.82 8.91 8.92 8.95 9.08
9.10 9.13 9.15 9.18 9.22 9.39 9.40 9.44 9.46 9.49
9.52 9.57 9.64 9.68 9.79 9.82 9.93 9.98 9.99 10.19
10.34 10.37 10.46 10.49 10.60 10.64 10.71 10.74 10.82 10.85
10.91 10.95 11.05 11.08 11.09 11.13 11.52 11.64 12.59 15.64
15.87 16.76 17.05 17.47 17.91 18.05 18.60 18.79 19.30 19.45
19.75 19.82 20.19 20.69 20.91 21.19 21.29 21.66 21.86 22.08
22.18 22.38 22.51 22.62 22.69 22.90 23.27 23.32 23.64 23.67
24.05 24.13 24.41 24.62 24.85 24.94 25.25 25.38 25.58 25.75
25.89 26.17 26.40 26.79 26.92 27.10 27.24 27.42 27.52 27.63
27.74 27.84 27.89 28.08 28.24 28.25 28.40 28.46 28.52 28.66
28.77 28.83 28.92 28.95 29.02 29.18 29.29 29.35 29.39 29.50
29.55 29.62 29.66 29.71 29.74 29.81 29.85 29.88 29.90 29.95
30.01 30.03 30.08 30.21 30.25 30.28 30.34 30.39 30.41 30.53
30.58 30.72 30.78 30.86 30.98 31.05 31.09 31.19 31.22 31.28
31.30 31.43 31.45 31.51 31.53 31.58 31.64 31.70 31.76 31.80
31.90 31.92 31.94 32.04 32.07 32.10 32.19 32.23 32.27 32.33
32.34 32.35 32.44 32.46 32.49 32.53 32.54 32.60 32.63 32.64
32.70 32.71 32.75 32.78 32.81 32.88 32.93 32.95 32.96 33.01
33.03 33.12 33.15 33.17 33.23 33.25 33.28 33.33 33.33 33.36
33.41 33.48 33.51 33.54 33.59 33.64 33.68 33.71 33.73 33.75
33.80 33.86 33.87 33.92 33.94 33.96 34.01 34.06 34.09 34.12
34.18 34.23 34.27 34.31 34.32 34.36 34.39 34.43 34.45 34.48
34.55 34.58 34.62 34.67 34.71 34.75 34.77 34.79 34.82 34.90
34.93 34.96 34.98 35.01 35.05 35.08 35.14 35.15 35.17 35.21
35.26 35.34 35.36 35.38 35.40 35.46 35.50 35.54 35.60 35.64
35.67 35.70 35.74 35.79 35.84 35.87 35.90 35.94 36.02 36.08
36.12 36.14 36.20 36.27 36.33 36.36 36.47 36.49 36.55 36.65
36.79 37.07 37.20 37.28 37.66 37.71 38.09 38.18 38.70 38.92
39.17 39.24 39.37 39.52 39.82 39.98 40.11 40.52 40.95 41.03
41.17 41.52 41.62 41.80 42.23 42.41 42.63 42.77 42.94 43.01
43.15 43.40 43.51 43.69 43.85 44.16 44.33 44.49 44.72 44.74
44.81 45.07 45.08 45.38 45.53 45.56 45.59 45.78 46.02 46.10
46.17 46.28 46.32 46.50 46.55 46.68 46.77 46.86 46.99 47.07
47.11 47.17 47.26 47.30 47.34 47.45 47.49 47.51 47.56 47.62
47.76 47.87 47.89 47.93 48.08 48.22 48.28 48.38 48.43 48.48
48.54 48.59 48.64 48.72 48.83 49.04 49.14 49.19 49.22 49.27
49.34 49.46 49.48 49.52 49.54 49.67 49.69 49.77 49.86 49.96
49.96 50.08 50.16 50.24 50.31 50.35 50.38 50.48 50.60 50.65
50.69 50.75 50.84 50.90 50.92 50.94 51.01 51.17 51.24 51.35
51.45 51.46 51.48 51.54 51.63 51.72 51.82 51.86 51.88 51.90
52.05 52.06 52.12 52.27 52.32 52.34 52.42 52.54 52.62 52.74
52.78 52.80 52.89 52.91 53.01 53.07 53.12 53.23 53.32 53.38
53.47 53.55 53.62 53.79 53.90 53.97 53.99 54.03 54.19 54.21
54.36 54.44 54.53 54.66 54.80 54.84 54.86 54.98 55.01 55.16
55.21 55.34 55.39 55.50 55.53 55.62 55.72 55.79 55.88 55.98
56.14 56.24 56.35 56.40 56.52 56.54 56.60 56.69 56.90 57.05
57.16 57.33 57.56 57.58 57.70 57.81 58.00 58.19 58.33 58.57
58.67 58.83 59.16 59.20 59.29 59.60 59.65 59.87 60.39 60.60
60.81 61.12 61.26 61.45 62.14 62.31 62.52 62.61 62.79 63.03
63.14 63.24 63.38 63.72 63.96 64.27 64.76 65.44 65.64 65.96
66.15 66.28 66.40 66.78 67.10 67.36 67.38 67.67 67.81 67.89
67.96 68.17 68.38 68.65 68.87 69.19 69.23 69.28 69.36 69.68
69.89 70.25 71.05 71.42 71.63 72.74 74.05 97.42 97.52 98.70
98.82 100.44 100.56 101.38 101.40 101.49 101.77 102.08 102.45 102.64
102.71 103.06 103.43 103.53 104.00 104.34 104.62 104.77 104.81 104.90
104.97 105.10 105.28 105.38 105.86 106.01 106.06 106.14 106.20 106.32
106.41 106.46 106.62 106.84 106.88 107.08 107.23 107.30 107.41 107.46
107.50 107.68 107.83 107.99 108.11 108.21 108.39 108.67 108.94 109.05
109.13 109.37 109.44 109.61 109.72 109.76 109.83 110.07 110.13 110.27
110.32 110.43 110.50 110.76 110.91 110.95 110.98 111.23 111.43 111.61
111.64 111.82 111.87 111.97 112.09 112.15 112.23 112.40 112.55 112.60
112.76 112.83 112.94 113.00 113.06 113.11 113.22 113.34 113.61 113.88
114.04 114.35 114.37 116.44 116.60 117.25 118.06 118.35 118.51 118.77
119.04 119.18 119.28 119.40 119.89 120.11 120.23 120.28 120.37 120.53
120.62 120.66 120.80 120.90 121.03 121.09 121.17 121.40 121.42 121.58
121.62 121.90 122.07 122.12 122.23 122.30 122.37 122.44 122.55 122.79
122.81 123.14 123.25 123.44 123.46 123.58 123.77 123.88 124.11 124.21
124.23 124.46 124.77 124.90 125.09 125.12 125.21 125.22 125.45 125.55
125.71 125.72 125.90 125.95 126.07 126.15 126.19 126.29 126.34 126.65
126.79 126.87 126.88 127.00 127.10 127.19 127.22 127.28 127.55 127.56
127.75 127.78 127.89 128.07 128.17 128.23 128.30 128.36 128.40 128.52
128.60 128.72 128.76 128.83 128.92 128.98 129.08 129.14 129.22 129.33
129.34 129.44 129.46 129.49 129.70 129.76 129.76 129.91 129.99 130.04
130.09 130.13 130.25 130.31 130.36 130.46 130.59 130.60 130.67 130.75
130.76 130.84 130.89 131.08 131.21 131.31 131.38 131.65 131.73 131.74
131.81 131.99 132.08 132.14 132.28 132.36 132.66 132.68 132.97 133.11
133.30 133.39 133.49 133.74 134.22 134.53 134.74
3 1 -24.40 -23.65 -23.60 -23.59 -23.48 -23.34 -23.29 -23.24 -23.20 -23.15
-23.11 -23.07 -23.04 -23.01 -22.99 -22.99 -22.94 -22.92 -22.88 -22.87
-22.84 -22.84 -22.80 -22.79 -22.77 -22.76 -22.75 -22.74 -22.72 -22.68
-22.67 -22.64 -22.64 -22.63 -22.62 -22.61 -22.59 -22.58 -22.57 -22.56
-22.55 -22.55 -22.53 -22.51 -22.51 -22.47 -22.46 -22.44 -13.23 -12.58
-12.49 -12.41 -12.36 -12.32 -12.32 -12.20 -12.11 -12.06 -11.98 -11.92
-11.88 -11.86 -11.83 -11.82 -11.79 -11.77 -11.75 -11.75 -11.75 -11.74
-11.73 -11.72 -11.70 -11.68 -11.67 -11.65 -11.65 -11.65 -11.64 -11.62
-11.61 -11.60 -11.59 -11.58 -11.57 -11.57 -11.57 -11.56 -11.55 -11.54
-11.53 -11.53 -11.52 -11.52 -11.50 -11.49 -11.49 -11.48 -11.48 -11.46
-11.45 -11.44 -11.43 -11.42 -11.42 -11.41 -11.40 -11.40 -11.39 -11.38
-11.37 -11.37 -11.35 -11.34 -11.33 -11.33 -11.32 -11.31 -11.31 -11.30
-11.29 -11.28 -11.28 -11.27 -11.26 -11.26 -11.25 -11.25 -11.24 -11.23
-11.23 -11.22 -11.22 -11.21 -11.20 -11.19 -11.19 -11.18 -11.17 -11.17
-11.17 -11.16 -11.15 -11.14 -11.14 -11.13 -11.12 -11.12 -11.11 -11.11
-11.10 -11.09 -11.08 -11.06 -11.06 -11.04 -11.04 -11.04 -11.02 -11.02
-11.02 -11.01 -11.00 -10.99 -10.98 -10.97 -10.96 -10.96 -10.95 -10.94
-10.93 -10.92 -10.92 -10.91 -10.91 -10.89 -10.89 -10.88 -10.88 -10.87
-10.87 -10.85 -10.85 -10.84 -10.83 -10.81 -10.80 -10.80 -10.78 -10.77
-10.75 -10.73 -10.72 -10.71 -10.70 -10.70 -10.69 -10.66 -10.65 -10.63
-10.63 -10.60 -10.59 -10.59 -10.58 -10.56 -10.56 -10.55 -10.54 -10.54
-10.53 -10.52 -10.52 -10.51 -10.49 -10.48 -10.47 -10.46 -10.45 -10.45
-10.43 -10.42 -10.42 -10.40 -10.39 -10.37 -10.37 -10.36 -10.35 -10.35
-10.34 -10.33 -10.32 -10.31 -10.31 -10.30 -10.30 -10.29 -10.29 -10.28
-10.27 -10.27 -10.25 -10.25 -10.25 -10.24 -10.24 -10.24 -10.23 -10.23
-10.22 -10.21 -10.20 -10.20 -10.19 -10.19 -10.18 -10.18 -10.17 -10.16
-10.15 -10.14 -10.13 -10.12 -10.12 -10.11 -10.10 -10.09 -10.09 -10.09
-10.09 -10.08 -10.07 -10.06 -10.04 -10.03 -10.03 -10.02 -10.02 -10.00
-10.00 -9.98 -9.97 -9.97 -9.96 -9.95 -9.95 -9.94 -9.87 -9.85
-9.83 -9.79 -9.63 -9.61 -9.56 -9.55 -9.49 -9.47 -9.43 -9.39
-9.37 -9.36 -9.31 -9.30 -9.27 -9.26 -9.25 -9.25 -9.22 -9.20
-9.20 -9.18 -9.13 -9.08 -9.05 -9.04 -9.03 -9.01 -8.99 -8.98
-8.95 -8.92 -8.91 -8.85 -8.83 -8.79 -8.77 -8.76 -8.71 -8.66
-8.55 -8.45 -8.42 -8.37 -8.26 -8.21 -8.18 -8.12 -8.09 -8.09
-8.06 -7.99 -7.97 -7.96 -7.93 -7.91 -7.87 -7.86 -7.84 -7.82
-7.81 -7.79 -7.74 -7.72 -7.71 -7.70 -7.69 -7.66 -7.65 -7.60
-7.59 -7.58 -7.55 -7.54 -7.53 -7.51 -7.49 -7.48 -7.44 -7.41
-7.40 -7.38 -7.35 -7.27 -7.26 -7.22 -7.18 -7.17 -7.13 -7.11
-7.10 -7.05 -7.03 -7.03 -7.01 -6.94 -6.93 -6.83 -6.81 -6.79
-6.76 -6.74 -6.72 -6.67 -6.66 -6.64 -6.62 -6.60 -6.58 -6.55
-6.52 -6.49 -6.49 -6.48 -6.45 -6.44 -6.43 -6.42 -6.38 -6.36
-6.32 -6.31 -6.29 -6.25 -6.23 -6.20 -6.19 -6.17 -6.15 -6.14
-6.11 -6.11 -6.09 -6.07 -6.05 -6.03 -5.99 -5.94 -5.75 -5.65
-5.54 -5.50 -3.62 -3.46 -1.99 -1.94 -1.79 -1.65 -1.58 -1.42
-1.33 -1.19 -0.89 -0.70 -0.67 -0.55 -0.46 -0.43 -0.38 -0.27
-0.26 -0.11 0.07 0.26 0.53 0.58 0.68 0.85 0.93 1.01
1.08 1.17 1.24 1.30 1.43 1.46 1.50 1.63 1.66 1.69
1.81 1.90 2.05 2.32 2.36 2.36 2.42 2.48 2.53 2.56
2.64 2.69 2.72 2.76 2.80 2.86 3.05 3.10 3.17 3.28
3.31 3.41 3.43 3.45 3.47 3.51 3.57 3.63 3.64 3.70
3.73 3.75 3.78 3.79 3.81 3.86 3.89 3.93 3.95 3.98
4.03 4.09 4.11 4.14 4.17 4.21 4.30 4.37 4.45 4.63
4.64 4.69 4.74 4.80 4.87 4.96 5.03 5.08 5.12 5.14
5.23 5.27 5.38 5.49 5.64 5.70 5.84 5.89 5.93 6.08
6.09 6.21 6.31 6.37 6.40 6.64 6.66 6.77 6.87 6.92
7.05 7.13 7.17 7.21 7.27 7.33 7.50 7.59 7.64 7.71
7.74 7.78 7.86 7.94 8.00 8.06 8.13 8.15 8.21 8.30
8.34 8.42 8.43 8.50 8.52 8.54 8.59 8.63 8.69 8.71
8.75 8.78 8.86 8.88 8.90 8.95 9.00 9.03 9.09 9.11
9.13 9.24 9.30 9.37 9.40 9.43 9.46 9.52 9.59 9.63
9.68 9.70 9.77 9.80 9.86 9.90 9.95 10.11 10.15 10.16
10.20 10.26 10.35 10.36 10.40 10.47 10.50 10.53 10.56 10.60
10.66 10.70 10.81 10.85 10.88 10.94 11.49 11.62 12.14 15.42
15.85 16.79 17.17 17.28 17.37 18.26 18.48 18.90 19.18 19.27
19.49 19.85 20.02 20.14 20.31 20.48 20.69 21.20 21.28 21.35
21.65 21.89 22.22 22.35 22.49 22.51 22.87 23.12 23.16 23.25
23.56 23.81 23.92 23.98 24.11 24.37 24.44 24.74 24.81 24.97
25.09 25.24 25.34 25.60 25.72 25.84 26.01 26.08 26.10 26.31
26.33 26.51 26.69 27.59 27.91 27.94 28.06 28.54 28.58 28.72
28.88 28.98 29.03 29.06 29.15 29.28 29.32 29.38 29.55 29.56
29.60 29.64 29.72 29.75 29.94 29.96 30.00 30.06 30.10 30.16
30.20 30.21 30.30 30.34 30.50 30.55 30.63 30.76 30.83 30.85
30.90 31.01 31.04 31.13 31.14 31.16 31.31 31.32 31.37 31.40
31.47 31.48 31.59 31.61 31.70 31.72 31.75 31.79 31.82 31.83
31.87 31.95 31.97 32.05 32.06 32.12 32.15 32.23 32.28 32.30
32.37 32.40 32.41 32.43 32.49 32.52 32.55 32.59 32.63 32.69
32.72 32.78 32.82 32.87 32.89 32.94 32.97 33.01 33.04 33.09
33.09 33.15 33.19 33.22 33.24 33.29 33.32 33.39 33.44 33.51
33.54 33.57 33.61 33.66 33.68 33.70 33.74 33.75 33.81 33.85
33.87 33.88 33.93 33.98 34.04 34.08 34.10 34.15 34.21 34.21
34.25 34.27 34.33 34.36 34.37 34.41 34.46 34.51 34.57 34.59
34.60 34.61 34.66 34.69 34.72 34.75 34.81 34.83 34.86 34.87
34.92 34.96 34.99 35.02 35.04 35.06 35.10 35.11 35.17 35.18
35.21 35.25 35.32 35.37 35.38 35.42 35.46 35.48 35.52 35.53
35.57 35.61 35.65 35.70 35.73 35.75 35.78 35.80 35.86 35.90
35.91 36.01 36.04 36.08 36.22 36.25 36.29 36.33 36.89 36.98
37.19 37.48 37.59 37.71 37.89 38.44 38.76 38.90 39.48 39.59
39.81 40.06 40.16 40.48 40.63 40.74 41.43 41.88 41.93 42.10
42.21 42.33 42.38 42.43 42.76 42.81 42.94 43.09 43.28 43.38
43.46 43.52 43.78 43.81 43.96 44.31 44.37 44.50 44.64 44.67
44.79 44.84 44.86 44.99 45.08 45.22 45.29 45.41 45.46 45.60
45.63 45.70 45.80 45.88 46.01 46.18 46.20 46.50 46.62 46.69
46.73 46.78 46.85 46.96 47.09 47.18 47.23 47.31 47.43 47.58
47.85 47.92 48.00 48.14 48.25 48.34 48.36 48.43 48.50 48.55
48.62 48.79 48.87 48.91 48.99 49.16 49.29 49.31 49.46 49.46
49.54 49.61 49.75 49.78 49.85 49.92 49.96 49.97 50.01 50.08
50.23 50.29 50.44 50.48 50.59 50.66 50.73 50.79 50.88 50.89
50.99 51.03 51.08 51.15 51.23 51.27 51.31 51.34 51.44 51.48
51.54 51.60 51.71 51.78 51.86 51.95 51.98 52.04 52.06 52.12
52.19 52.20 52.23 52.37 52.44 52.48 52.53 52.60 52.70 52.72
52.83 52.97 52.98 53.05 53.07 53.17 53.21 53.25 53.29 53.36
53.45 53.53 53.60 53.74 53.79 53.88 53.92 53.93 54.01 54.08
54.13 54.16 54.26 54.33 54.38 54.44 54.49 54.54 54.59 54.61
54.75 54.79 54.86 54.89 54.97 55.05 55.35 55.49 55.58 55.69
55.73 55.87 55.91 56.03 56.18 56.20 56.29 56.43 56.50 56.61
56.75 56.89 56.94 57.06 57.12 57.65 57.91 57.93 58.20 58.58
58.80 59.06 59.26 59.36 59.58 59.78 59.95 60.42 60.60 60.75
61.20 61.42 61.44 61.75 62.06 62.25 62.45 63.07 63.62 63.80
64.33 64.43 64.77 64.89 65.16 65.27 65.42 65.56 65.77 65.91
66.36 66.46 66.67 66.86 67.42 67.49 67.59 67.74 67.88 67.93
68.14 68.24 68.43 68.63 69.03 69.42 69.62 69.79 69.92 70.16
70.53 70.58 71.28 71.75 72.47 72.66 73.91 98.69 99.13 99.95
100.09 100.28 100.46 100.51 100.68 100.98 101.11 101.36 101.62 101.86
102.03 102.16 102.51 102.56 102.67 102.89 103.17 103.24 103.75 104.99
105.21 105.30 105.50 105.72 106.16 106.40 106.61 106.80 106.90 106.97
107.06 107.15 107.32 107.40 107.55 107.65 107.71 107.88 107.95 108.10
108.17 108.25 108.45 108.59 108.69 108.87 109.00 109.00 109.12 109.31
109.41 109.50 109.63 109.71 109.74 109.78 109.91 109.96 110.10 110.25
110.27 110.46 110.56 110.66 110.71 110.97 111.20 111.46 111.57 111.62
111.76 111.90 112.00 112.01 112.11 112.26 112.44 112.53 112.58 112.67
112.77 112.90 112.93 113.04 113.11 113.13 113.26 113.38 113.51 113.57
113.79 113.98 114.32 116.41 116.55 117.02 118.20 118.56 118.64 118.73
119.02 119.62 119.69 119.80 119.80 120.03 120.07 120.11 120.14 120.29
120.44 120.47 120.62 120.65 120.82 120.89 120.95 120.99 121.03 121.17
121.39 121.48 121.54 121.62 121.71 121.98 122.06 122.15 122.36 122.44
122.54 122.68 122.78 122.84 122.91 123.06 123.30 123.47 123.68 123.81
123.93 124.11 124.30 124.61 124.70 124.73 124.92 125.38 125.50 125.65
125.69 125.91 126.03 126.24 126.27 126.37 126.48 126.62 126.71 126.80
126.88 127.05 127.11 127.26 127.36 127.42 127.44 127.56 127.67 127.72
127.80 127.88 127.93 128.08 128.14 128.18 128.25 128.30 128.35 128.41
128.48 128.56 128.71 128.81 128.81 129.03 129.04 129.12 129.19 129.21
129.30 129.51 129.62 129.64 129.66 129.79 129.91 129.95 130.06 130.17
130.27 130.33 130.40 130.52 130.55 130.67 130.73 130.83 131.06 131.11
131.25 131.35 131.41 131.45 131.55 131.73 131.78 131.88 132.09 132.13
132.25 132.38 132.47 132.53 132.67 132.77 132.87 132.96 133.06 133.17
133.28 133.41 133.47 134.06 134.21 134.45 134.57
4 1 -24.39 -23.65 -23.64 -23.57 -23.46 -23.33 -23.26 -23.23 -23.22 -23.15
-23.14 -23.11 -23.04 -22.99 -22.99 -22.97 -22.96 -22.94 -22.93 -22.89
-22.85 -22.80 -22.79 -22.78 -22.74 -22.73 -22.71 -22.70 -22.70 -22.69
-22.68 -22.66 -22.65 -22.64 -22.63 -22.61 -22.59 -22.58 -22.58 -22.58
-22.56 -22.54 -22.53 -22.52 -22.50 -22.47 -22.46 -22.44 -13.22 -12.62
-12.52 -12.45 -12.35 -12.34 -12.31 -12.18 -12.09 -12.08 -11.98 -11.94
-11.82 -11.82 -11.80 -11.78 -11.78 -11.75 -11.73 -11.71 -11.71 -11.71
-11.70 -11.69 -11.68 -11.67 -11.67 -11.66 -11.64 -11.62 -11.62 -11.62
-11.61 -11.60 -11.60 -11.58 -11.58 -11.56 -11.55 -11.55 -11.54 -11.53
-11.52 -11.52 -11.51 -11.50 -11.49 -11.49 -11.47 -11.47 -11.46 -11.46
-11.45 -11.44 -11.43 -11.42 -11.41 -11.41 -11.41 -11.40 -11.39 -11.39
-11.38 -11.37 -11.37 -11.36 -11.35 -11.34 -11.33 -11.33 -11.32 -11.32
-11.32 -11.30 -11.30 -11.29 -11.28 -11.28 -11.27 -11.27 -11.26 -11.25
-11.24 -11.24 -11.23 -11.23 -11.21 -11.20 -11.19 -11.18 -11.18 -11.17
-11.17 -11.16 -11.16 -11.15 -11.15 -11.14 -11.14 -11.12 -11.11 -11.11
-11.11 -11.09 -11.09 -11.08 -11.07 -11.06 -11.05 -11.04 -11.04 -11.03
-11.03 -11.01 -11.01 -10.99 -10.99 -10.98 -10.98 -10.97 -10.96 -10.95
-10.95 -10.93 -10.92 -10.92 -10.91 -10.90 -10.89 -10.88 -10.88 -10.87
-10.86 -10.84 -10.83 -10.83 -10.82 -10.82 -10.81 -10.79 -10.78 -10.77
-10.77 -10.75 -10.74 -10.73 -10.72 -10.72 -10.71 -10.70 -10.68 -10.68
-10.67 -10.64 -10.61 -10.60 -10.59 -10.57 -10.56 -10.54 -10.53 -10.52
-10.52 -10.51 -10.50 -10.49 -10.48 -10.48 -10.47 -10.45 -10.44 -10.44
-10.43 -10.43 -10.42 -10.40 -10.39 -10.38 -10.38 -10.37 -10.35 -10.34
-10.33 -10.32 -10.32 -10.31 -10.30 -10.30 -10.29 -10.28 -10.27 -10.26
-10.26 -10.25 -10.25 -10.25 -10.24 -10.24 -10.23 -10.22 -10.22 -10.22
-10.21 -10.21 -10.21 -10.19 -10.18 -10.18 -10.18 -10.17 -10.15 -10.15
-10.14 -10.13 -10.12 -10.12 -10.11 -10.10 -10.10 -10.10 -10.09 -10.08
-10.08 -10.08 -10.08 -10.06 -10.06 -10.06 -10.04 -10.03 -10.03 -10.00
-10.00 -10.00 -9.99 -9.98 -9.97 -9.95 -9.93 -9.91 -9.89 -9.85
-9.84 -9.79 -9.74 -9.69 -9.57 -9.51 -9.49 -9.48 -9.48 -9.47
-9.45 -9.39 -9.37 -9.35 -9.33 -9.31 -9.28 -9.27 -9.21 -9.18
-9.15 -9.13 -9.09 -9.08 -9.07 -9.07 -8.98 -8.98 -8.91 -8.90
-8.89 -8.88 -8.87 -8.82 -8.74 -8.67 -8.58 -8.55 -8.48 -8.44
-8.37 -8.34 -8.33 -8.32 -8.25 -8.24 -8.20 -8.18 -8.15 -8.08
-8.07 -8.05 -8.03 -7.99 -7.97 -7.92 -7.91 -7.85 -7.83 -7.80
-7.78 -7.76 -7.74 -7.74 -7.70 -7.67 -7.65 -7.64 -7.64 -7.63
-7.61 -7.57 -7.54 -7.51 -7.50 -7.46 -7.40 -7.37 -7.37 -7.34
-7.31 -7.29 -7.25 -7.24 -7.20 -7.18 -7.17 -7.13 -7.11 -7.10
-7.09 -7.06 -7.06 -7.04 -7.02 -6.94 -6.88 -6.88 -6.84 -6.83
-6.80 -6.77 -6.75 -6.74 -6.72 -6.70 -6.68 -6.65 -6.64 -6.63
-6.61 -6.58 -6.55 -6.53 -6.52 -6.50 -6.50 -6.47 -6.45 -6.39
-6.39 -6.37 -6.37 -6.34 -6.32 -6.28 -6.27 -6.27 -6.24 -6.20
-6.19 -6.16 -6.10 -6.08 -6.05 -5.89 -5.88 -5.86 -5.83 -5.81
-5.78 -5.68 -2.95 -2.87 -2.78 -2.65 -1.57 -1.48 -1.44 -1.37
-1.33 -1.20 -1.15 -1.09 -0.35 -0.25 -0.19 -0.04 0.11 0.14
0.20 0.27 0.37 0.44 0.56 0.69 0.73 0.80 0.85 0.93
0.97 1.05 1.08 1.15 1.18 1.32 1.38 1.39 1.45 1.48
1.55 1.65 1.70 1.77 1.89 1.94 2.09 2.35 2.36 2.41
2.50 2.58 2.77 2.82 2.85 2.90 2.94 3.11 3.16 3.21
3.30 3.38 3.40 3.46 3.49 3.52 3.57 3.61 3.67 3.69
3.72 3.78 3.81 3.87 3.90 3.93 3.96 3.97 4.00 4.03
4.06 4.13 4.14 4.21 4.25 4.40 4.58 4.76 4.90 4.96
5.07 5.11 5.16 5.23 5.25 5.29 5.33 5.35 5.41 5.41
5.54 5.56 5.76 5.79 5.85 5.87 5.94 6.00 6.05 6.19
6.29 6.39 6.44 6.51 6.60 6.63 6.75 6.77 6.79 6.86
6.89 6.92 7.02 7.09 7.16 7.24 7.25 7.27 7.33 7.39
7.42 7.52 7.55 7.58 7.75 7.83 7.92 7.98 8.06 8.12
8.16 8.21 8.25 8.28 8.30 8.31 8.35 8.43 8.48 8.49
8.52 8.57 8.58 8.65 8.72 8.76 8.84 8.85 8.91 9.01
9.07 9.08 9.12 9.15 9.24 9.29 9.32 9.37 9.45 9.49
9.56 9.57 9.66 9.70 9.73 9.73 9.79 9.84 9.98 10.22
10.30 10.35 10.39 10.54 10.57 10.68 10.70 10.74 10.77 10.90
10.93 10.98 11.11 11.16 11.25 11.26 11.35 11.50 12.57 15.54
15.79 16.77 17.18 17.46 17.63 18.18 18.69 19.16 19.35 19.68
19.85 20.03 20.49 20.66 20.75 21.14 21.46 21.59 21.97 22.10
22.19 22.49 22.55 22.72 22.84 23.12 23.16 23.25 23.37 23.53
23.76 23.84 23.88 23.98 24.16 24.26 24.33 24.57 24.73 24.80
25.05 25.14 25.45 25.52 25.54 26.02 26.18 26.36 26.65 26.79
27.16 27.28 27.57 27.75 27.95 28.24 28.41 28.52 28.55 28.65
28.70 28.73 28.87 29.09 29.16 29.20 29.23 29.30 29.33 29.41
29.45 29.51 29.67 29.73 29.77 29.83 29.84 29.90 29.98 30.03
30.08 30.16 30.21 30.28 30.30 30.43 30.51 30.54 30.63 30.65
30.72 30.83 30.91 31.00 31.06 31.07 31.19 31.23 31.27 31.28
31.32 31.36 31.46 31.49 31.58 31.62 31.67 31.76 31.79 31.83
31.87 31.88 31.91 31.98 32.02 32.10 32.13 32.17 32.21 32.25
32.32 32.38 32.40 32.48 32.50 32.53 32.55 32.59 32.60 32.65
32.71 32.74 32.77 32.80 32.83 32.88 32.94 32.98 33.02 33.07
33.12 33.16 33.19 33.21 33.31 33.37 33.40 33.43 33.44 33.50
33.53 33.54 33.58 33.60 33.66 33.67 33.68 33.71 33.74 33.76
33.84 33.88 33.90 33.92 33.93 33.98 34.00 34.03 34.07 34.11
34.13 34.17 34.19 34.21 34.27 34.30 34.37 34.39 34.45 34.52
34.53 34.55 34.59 34.65 34.70 34.72 34.78 34.79 34.85 34.91
34.98 35.00 35.05 35.07 35.11 35.15 35.21 35.25 35.32 35.34
35.38 35.43 35.46 35.50 35.51 35.56 35.60 35.61 35.69 35.74
35.77 35.81 35.83 35.87 35.90 35.96 35.97 36.03 36.10 36.17
36.19 36.28 36.33 36.36 36.41 36.50 36.57 36.59 36.73 36.79
36.95 37.17 37.68 37.81 38.44 38.47 38.70 38.84 39.06 39.15
39.62 39.72 40.18 40.34 40.57 40.98 41.45 41.59 41.70 41.82
42.04 42.17 42.33 42.66 42.67 42.74 42.90 42.98 43.12 43.31
43.45 43.48 43.79 43.84 43.87 44.22 44.39 44.47 44.57 44.72
44.75 44.91 44.98 45.06 45.14 45.33 45.44 45.50 45.62 45.73
45.80 45.99 46.09 46.13 46.22 46.30 46.38 46.46 46.63 46.64
46.85 46.86 47.14 47.21 47.25 47.31 47.40 47.45 47.60 47.71
47.82 47.88 47.92 48.01 48.06 48.18 48.26 48.37 48.39 48.47
48.53 48.56 48.59 48.77 48.84 48.88 48.95 49.00 49.10 49.15
49.25 49.26 49.34 49.44 49.53 49.54 49.66 49.69 49.73 49.78
49.86 49.96 50.14 50.22 50.24 50.38 50.50 50.55 50.59 50.64
50.69 50.77 50.86 50.94 50.99 51.12 51.20 51.23 51.26 51.33
51.42 51.56 51.63 51.66 51.74 51.76 51.80 51.92 51.99 52.02
52.12 52.14 52.19 52.26 52.32 52.37 52.45 52.51 52.57 52.70
52.76 52.84 52.96 53.07 53.11 53.21 53.22 53.36 53.40 53.42
53.46 53.53 53.60 53.67 53.76 53.81 53.86 53.93 53.94 54.05
54.19 54.24 54.31 54.38 54.45 54.45 54.59 54.64 54.71 54.76
54.87 54.97 54.99 55.15 55.34 55.42 55.45 55.58 55.64 55.72
56.00 56.08 56.21 56.25 56.37 56.44 56.58 56.65 56.75 56.86
57.13 57.17 57.26 57.42 57.48 57.62 57.66 57.90 58.08 58.36
58.60 58.73 59.01 59.08 59.36 59.53 59.69 60.11 60.31 60.75
60.82 61.07 61.12 61.74 61.78 61.83 62.31 62.52 62.92 62.98
63.17 63.45 64.31 65.00 65.25 65.49 65.77 65.97 66.16 66.28
66.33 66.52 66.70 67.07 67.25 67.28 67.65 67.70 67.94 68.05
68.24 68.38 68.50 68.63 68.76 69.04 69.23 69.51 69.73 70.00
70.24 70.38 70.74 71.07 71.40 72.06 74.07 98.69 98.85 99.06
99.19 100.26 100.52 100.74 100.82 101.50 101.80 102.21 102.26 102.45
102.52 102.92 103.03 103.25 103.50 103.56 103.74 103.94 104.78 105.21
105.42 105.66 105.81 105.89 106.02 106.19 106.34 106.42 106.55 106.67
106.89 106.91 107.06 107.10 107.16 107.28 107.31 107.41 107.44 107.81
107.94 107.99 108.11 108.30 108.38 108.63 108.70 109.20 109.41 109.54
109.67 109.93 110.10 110.17 110.21 110.35 110.48 110.50 110.63 110.76
110.86 110.96 111.01 111.12 111.18 111.27 111.40 111.49 111.68 111.70
111.76 111.80 111.84 111.96 112.07 112.08 112.16 112.24 112.31 112.38
112.41 112.61 112.66 112.76 112.81 112.87 112.95 113.02 113.14 113.23
113.39 113.67 113.75 116.45 116.53 117.14 118.25 118.72 118.79 118.92
119.08 119.34 119.65 119.76 119.84 119.92 120.02 120.22 120.24 120.47
120.57 120.64 120.73 120.89 120.94 121.01 121.17 121.23 121.26 121.39
121.42 121.46 121.55 121.64 121.76 121.96 121.99 122.12 122.29 122.36
122.43 122.47 122.63 122.70 122.97 123.17 123.20 123.52 123.56 123.77
124.07 124.14 124.30 124.54 124.65 124.83 124.96 125.04 125.22 125.65
125.71 125.76 125.78 125.93 126.10 126.20 126.27 126.53 126.60 126.71
126.77 126.95 126.97 127.04 127.15 127.36 127.51 127.55 127.59 127.65
127.79 127.84 127.95 128.05 128.08 128.15 128.18 128.22 128.33 128.39
128.52 128.65 128.78 128.81 129.00 129.04 129.08 129.16 129.23 129.37
129.48 129.50 129.56 129.73 129.82 129.98 130.08 130.18 130.23 130.28
130.30 130.37 130.42 130.49 130.56 130.60 130.69 130.85 130.99 130.99
131.11 131.12 131.27 131.40 131.46 131.58 131.66 131.75 131.83 131.90
132.18 132.20 132.26 132.36 132.41 132.66 132.76 132.78 132.86 132.91
133.01 133.32 133.47 133.52 133.74 133.92 134.60
5 1 -24.40 -23.67 -23.60 -23.55 -23.48 -23.37 -23.26 -23.23 -23.18 -23.17
-23.16 -23.07 -23.03 -23.02 -22.99 -22.94 -22.92 -22.91 -22.88 -22.85
-22.85 -22.83 -22.81 -22.80 -22.77 -22.75 -22.75 -22.72 -22.72 -22.69
-22.68 -22.67 -22.66 -22.64 -22.62 -22.61 -22.60 -22.58 -22.58 -22.57
-22.55 -22.55 -22.53 -22.51 -22.49 -22.45 -22.45 -22.43 -13.23 -12.59
-12.49 -12.41 -12.37 -12.33 -12.33 -12.21 -12.12 -12.08 -12.01 -11.95
-11.93 -11.89 -11.87 -11.83 -11.82 -11.81 -11.77 -11.75 -11.74 -11.73
-11.73 -11.71 -11.70 -11.69 -11.68 -11.67 -11.65 -11.64 -11.64 -11.63
-11.62 -11.62 -11.61 -11.60 -11.59 -11.58 -11.57 -11.56 -11.55 -11.53
-11.53 -11.52 -11.52 -11.51 -11.50 -11.48 -11.47 -11.47 -11.46 -11.45
-11.44 -11.43 -11.43 -11.42 -11.41 -11.40 -11.40 -11.39 -11.38 -11.38
-11.37 -11.36 -11.35 -11.34 -11.34 -11.33 -11.32 -11.31 -11.30 -11.29
-11.28 -11.28 -11.27 -11.25 -11.24 -11.24 -11.24 -11.23 -11.22 -11.21
-11.21 -11.20 -11.19 -11.19 -11.18 -11.17 -11.17 -11.16 -11.15 -11.14
-11.14 -11.14 -11.13 -11.13 -11.12 -11.11 -11.10 -11.10 -11.09 -11.08
-11.08 -11.06 -11.06 -11.05 -11.05 -11.04 -11.04 -11.03 -11.02 -11.02
-11.02 -11.02 -11.01 -11.00 -11.00 -10.99 -10.98 -10.98 -10.97 -10.97
-10.96 -10.93 -10.92 -10.91 -10.91 -10.90 -10.90 -10.88 -10.87 -10.86
-10.86 -10.84 -10.84 -10.82 -10.81 -10.81 -10.80 -10.77 -10.76 -10.74
-10.74 -10.72 -10.71 -10.70 -10.68 -10.66 -10.64 -10.63 -10.62 -10.61
-10.61 -10.59 -10.58 -10.57 -10.56 -10.55 -10.54 -10.54 -10.53 -10.52
-10.52 -10.51 -10.50 -10.50 -10.49 -10.48 -10.47 -10.46 -10.46 -10.45
-10.43 -10.42 -10.40 -10.40 -10.39 -10.39 -10.38 -10.37 -10.37 -10.35
-10.35 -10.34 -10.33 -10.32 -10.31 -10.31 -10.31 -10.30 -10.28 -10.28
-10.27 -10.26 -10.26 -10.25 -10.24 -10.24 -10.24 -10.22 -10.22 -10.21
-10.21 -10.20 -10.20 -10.20 -10.18 -10.18 -10.17 -10.16 -10.16 -10.15
-10.15 -10.14 -10.14 -10.14 -10.13 -10.13 -10.12 -10.11 -10.10 -10.09
-10.08 -10.08 -10.07 -10.07 -10.06 -10.04 -10.04 -10.01 -10.00 -10.00
-9.99 -9.97 -9.97 -9.96 -9.95 -9.92 -9.90 -9.87 -9.86 -9.86
-9.79 -9.78 -9.77 -9.69 -9.69 -9.64 -9.56 -9.55 -9.53 -9.51
-9.48 -9.44 -9.41 -9.38 -9.37 -9.35 -9.33 -9.32 -9.28 -9.25
-9.17 -9.11 -9.09 -9.07 -9.06 -9.02 -9.01 -9.00 -8.98 -8.94
-8.91 -8.87 -8.83 -8.80 -8.80 -8.73 -8.69 -8.67 -8.62 -8.61
-8.58 -8.56 -8.51 -8.48 -8.45 -8.32 -8.26 -8.26 -8.20 -8.16
-8.15 -8.12 -8.07 -8.02 -8.01 -8.00 -7.95 -7.93 -7.92 -7.91
-7.88 -7.87 -7.85 -7.82 -7.81 -7.79 -7.76 -7.67 -7.60 -7.53
-7.49 -7.45 -7.41 -7.36 -7.33 -7.33 -7.29 -7.21 -7.18 -7.17
-7.13 -7.12 -7.08 -7.06 -7.04 -7.03 -7.01 -6.98 -6.96 -6.95
-6.94 -6.92 -6.91 -6.90 -6.87 -6.86 -6.84 -6.81 -6.80 -6.79
-6.78 -6.77 -6.74 -6.74 -6.74 -6.73 -6.71 -6.71 -6.69 -6.68
-6.66 -6.66 -6.63 -6.62 -6.62 -6.60 -6.56 -6.53 -6.46 -6.41
-6.38 -6.37 -6.35 -6.33 -6.29 -6.28 -6.25 -6.24 -6.17 -6.15
-6.14 -6.11 -6.10 -6.08 -6.07 -6.04 -5.95 -5.92 -5.81 -5.66
-5.57 -5.50 -3.76 -3.56 -1.80 -1.74 -1.66 -1.57 -1.43 -1.40
-1.30 -1.25 -0.79 -0.71 -0.69 -0.46 -0.40 -0.24 -0.20 -0.18
-0.05 -0.01 0.01 0.15 0.23 0.30 0.44 0.69 0.74 0.86
0.91 1.04 1.09 1.27 1.33 1.40 1.45 1.49 1.56 1.64
2.05 2.11 2.14 2.26 2.31 2.34 2.42 2.56 2.59 2.69
2.74 2.78 2.80 2.90 2.91 2.98 3.10 3.11 3.20 3.26
3.30 3.34 3.37 3.40 3.43 3.45 3.46 3.51 3.63 3.65
3.70 3.71 3.72 3.75 3.83 3.85 3.90 3.94 3.97 4.02
4.06 4.13 4.19 4.25 4.30 4.37 4.38 4.44 4.45 4.51
4.56 4.59 4.77 4.88 4.93 5.00 5.01 5.05 5.16 5.19
5.25 5.38 5.44 5.53 5.67 5.79 5.81 5.85 6.03 6.18
6.31 6.36 6.43 6.49 6.50 6.60 6.66 6.74 6.79 6.87
7.02 7.10 7.14 7.23 7.25 7.34 7.37 7.42 7.44 7.62
7.65 7.68 7.73 7.77 7.82 7.92 7.97 8.04 8.14 8.24
8.25 8.31 8.40 8.44 8.50 8.54 8.64 8.66 8.71 8.75
8.78 8.85 8.90 8.91 8.92 8.96 9.05 9.07 9.09 9.12
9.19 9.22 9.28 9.34 9.40 9.43 9.47 9.47 9.50 9.55
9.59 9.66 9.70 9.76 9.82 9.86 9.93 9.95 10.00 10.03
10.06 10.09 10.14 10.23 10.31 10.40 10.42 10.46 10.71 10.75
10.80 10.89 11.05 11.13 11.15 11.20 11.60 11.82 12.18 15.52
15.79 16.86 17.40 17.52 17.86 18.36 18.57 18.70 19.12 19.71
19.74 19.92 20.08 20.14 20.25 20.29 20.49 20.60 20.88 21.09
21.15 21.27 21.49 21.86 22.13 22.44 22.49 22.72 23.25 23.27
23.42 23.89 23.94 24.25 24.39 24.53 24.68 24.80 25.26 25.51
25.61 25.74 25.87 26.20 26.60 26.76 26.79 27.10 27.41 27.44
27.55 27.69 28.06 28.18 28.42 28.58 28.65 28.67 28.78 28.90
28.97 29.10 29.17 29.26 29.27 29.39 29.43 29.47 29.58 29.71
29.78 29.91 30.02 30.03 30.05 30.08 30.18 30.29 30.38 30.40
30.45 30.55 30.59 30.63 30.63 30.72 30.75 30.82 30.92 30.97
31.01 31.06 31.10 31.11 31.14 31.15 31.24 31.30 31.31 31.36
31.39 31.44 31.49 31.52 31.53 31.57 31.60 31.64 31.67 31.71
31.73 31.80 31.82 31.86 31.88 31.93 31.96 32.06 32.09 32.14
32.16 32.18 32.25 32.29 32.33 32.39 32.40 32.47 32.48 32.49
32.56 32.61 32.65 32.70 32.76 32.79 32.82 32.84 32.87 32.92
32.97 33.02 33.05 33.10 33.15 33.27 33.30 33.35 33.40 33.45
33.48 33.50 33.57 33.63 33.68 33.71 33.73 33.78 33.83 33.84
33.91 33.93 33.96 34.02 34.05 34.08 34.11 34.14 34.17 34.19
34.21 34.25 34.27 34.29 34.33 34.37 34.37 34.40 34.46 34.46
34.50 34.53 34.56 34.57 34.61 34.71 34.72 34.75 34.78 34.82
34.86 34.87 34.89 34.92 34.94 35.00 35.03 35.08 35.10 35.14
35.18 35.21 35.23 35.25 35.26 35.32 35.33 35.37 35.40 35.42
35.47 35.54 35.55 35.65 35.75 35.77 35.79 35.82 35.88 35.90
35.94 35.99 36.04 36.11 36.15 36.20 36.27 36.32 36.38 36.48
36.66 36.71 36.97 37.10 37.45 37.59 37.86 38.60 38.79 39.12
39.21 39.47 39.74 40.00 40.07 40.14 40.47 40.65 40.73 41.19
41.29 41.84 41.96 42.11 42.15 42.19 42.59 42.86 43.01 43.16
43.36 43.53 43.67 43.81 43.89 44.17 44.24 44.48 44.54 44.68
44.78 45.01 45.13 45.22 45.30 45.53 45.62 45.65 45.82 45.93
46.03 46.12 46.25 46.41 46.56 46.64 46.77 46.86 46.88 46.93
47.07 47.16 47.24 47.38 47.51 47.58 47.65 47.74 47.77 47.82
47.90 48.03 48.07 48.19 48.22 48.27 48.31 48.43 48.47 48.48
48.56 48.67 48.70 48.89 48.97 49.09 49.21 49.29 49.32 49.38
49.44 49.51 49.59 49.65 49.70 49.73 49.82 49.91 49.98 49.99
50.08 50.14 50.39 50.41 50.47 50.59 50.70 50.73 50.76 50.86
50.88 50.93 50.98 51.08 51.13 51.21 51.22 51.33 51.39 51.39
51.45 51.51 51.52 51.61 51.67 51.77 51.80 51.89 51.95 51.99
52.03 52.11 52.16 52.28 52.33 52.50 52.58 52.66 52.68 52.79
52.82 52.88 52.96 53.05 53.15 53.17 53.23 53.36 53.41 53.54
53.57 53.58 53.71 53.82 53.87 53.98 54.07 54.17 54.23 54.26
54.37 54.41 54.47 54.57 54.64 54.79 54.81 54.90 54.99 55.03
55.07 55.11 55.24 55.32 55.37 55.40 55.48 55.53 55.59 55.68
55.74 55.81 55.89 55.97 56.04 56.07 56.24 56.29 56.36 56.49
56.55 56.89 57.01 57.13 57.32 57.45 57.59 57.84 57.90 58.13
58.46 59.09 59.24 59.58 59.67 59.79 60.21 60.36 60.52 60.93
61.50 61.93 62.14 62.44 62.60 62.87 62.98 63.20 63.54 63.73
64.05 64.20 64.47 64.56 64.85 65.02 65.28 65.31 65.53 66.06
66.23 66.37 66.41 66.65 66.84 67.24 67.29 67.52 67.65 67.82
68.10 68.24 68.48 68.68 68.85 69.35 69.37 69.54 69.79 70.11
70.59 71.29 71.63 71.84 72.07 72.80 74.08 98.34 98.70 99.32
99.55 99.68 99.86 99.93 100.16 100.19 100.50 102.18 102.65 102.80
103.13 103.48 103.61 103.83 104.26 104.29 104.47 104.69 104.72 104.85
104.96 105.07 105.19 105.29 105.35 105.42 105.58 105.68 105.75 105.85
105.95 106.13 106.29 106.35 106.46 106.71 106.89 107.17 107.29 107.44
107.61 107.68 107.84 108.01 108.08 108.15 108.24 108.40 108.68 108.78
109.03 109.12 109.39 109.45 109.51 109.81 109.84 109.99 110.14 110.31
110.56 110.71 110.75 110.85 111.14 111.21 111.28 111.33 111.49 111.61
111.73 111.81 111.93 112.17 112.29 112.32 112.33 112.46 112.55 112.67
112.81 112.85 113.05 113.12 113.28 113.35 113.53 113.69 113.91 113.95
114.06 114.25 114.78 116.14 116.57 117.04 117.76 118.02 118.34 118.60
118.84 119.06 119.11 119.19 119.36 119.52 119.86 120.13 120.18 120.26
120.34 120.48 120.56 120.79 120.90 121.09 121.42 121.47 121.50 121.65
121.72 121.89 121.95 122.01 122.19 122.34 122.42 122.46 122.58 122.76
122.79 122.91 123.02 123.11 123.25 123.34 123.55 123.76 123.85 124.02
124.05 124.13 124.22 124.43 124.76 124.87 124.98 125.13 125.30 125.49
125.64 125.75 125.86 125.92 126.11 126.14 126.22 126.33 126.60 126.64
126.93 126.94 127.10 127.18 127.23 127.41 127.47 127.52 127.63 127.78
128.05 128.10 128.16 128.19 128.35 128.53 128.65 128.70 128.81 128.87
128.92 128.95 128.97 129.04 129.10 129.17 129.20 129.21 129.33 129.38
129.43 129.55 129.58 129.62 129.64 129.77 129.81 129.91 129.94 129.99
130.02 130.09 130.28 130.32 130.46 130.50 130.56 130.77 130.92 131.11
131.13 131.22 131.37 131.40 131.51 131.60 131.67 131.74 131.81 131.91
132.11 132.17 132.30 132.38 132.46 132.68 132.83 132.89 132.98 133.00
133.39 133.55 133.67 133.95 134.17 134.38 134.86
6 1 -24.39 -23.66 -23.65 -23.54 -23.46 -23.34 -23.26 -23.23 -23.22 -23.19
-23.12 -23.11 -23.07 -22.99 -22.99 -22.94 -22.94 -22.92 -22.87 -22.86
-22.85 -22.82 -22.80 -22.79 -22.79 -22.77 -22.73 -22.72 -22.69 -22.69
-22.68 -22.67 -22.66 -22.65 -22.62 -22.60 -22.60 -22.59 -22.58 -22.57
-22.57 -22.56 -22.52 -22.51 -22.50 -22.46 -22.45 -22.42 -13.22 -12.62
-12.53 -12.45 -12.36 -12.35 -12.32 -12.19 -12.11 -12.09 -12.02 -11.98
-11.86 -11.85 -11.83 -11.82 -11.80 -11.74 -11.74 -11.73 -11.71 -11.71
-11.71 -11.69 -11.68 -11.67 -11.67 -11.65 -11.65 -11.64 -11.64 -11.63
-11.62 -11.62 -11.61 -11.60 -11.59 -11.59 -11.57 -11.56 -11.55 -11.54
-11.54 -11.52 -11.51 -11.51 -11.49 -11.48 -11.48 -11.47 -11.46 -11.46
-11.45 -11.44 -11.43 -11.42 -11.41 -11.41 -11.40 -11.38 -11.38 -11.37
-11.37 -11.36 -11.36 -11.35 -11.34 -11.33 -11.32 -11.32 -11.31 -11.30
-11.29 -11.28 -11.28 -11.26 -11.26 -11.25 -11.24 -11.23 -11.23 -11.22
-11.22 -11.21 -11.20 -11.20 -11.20 -11.19 -11.18 -11.18 -11.17 -11.17
-11.16 -11.16 -11.15 -11.14 -11.14 -11.13 -11.12 -11.12 -11.11 -11.10
-11.09 -11.08 -11.08 -11.07 -11.06 -11.06 -11.05 -11.05 -11.03 -11.03
-11.02 -11.01 -11.00 -10.99 -10.98 -10.98 -10.96 -10.96 -10.95 -10.94
-10.93 -10.93 -10.92 -10.92 -10.91 -10.91 -10.89 -10.88 -10.88 -10.87
-10.86 -10.85 -10.85 -10.84 -10.83 -10.80 -10.79 -10.79 -10.78 -10.76
-10.76 -10.73 -10.73 -10.71 -10.69 -10.68 -10.66 -10.66 -10.63 -10.62
-10.62 -10.61 -10.58 -10.58 -10.57 -10.55 -10.54 -10.54 -10.53 -10.51
-10.51 -10.51 -10.50 -10.49 -10.48 -10.47 -10.47 -10.46 -10.45 -10.44
-10.43 -10.43 -10.42 -10.41 -10.40 -10.39 -10.37 -10.36 -10.36 -10.35
-10.35 -10.34 -10.32 -10.32 -10.31 -10.30 -10.29 -10.28 -10.27 -10.27
-10.27 -10.26 -10.25 -10.25 -10.23 -10.23 -10.23 -10.21 -10.21 -10.20
-10.20 -10.20 -10.19 -10.19 -10.18 -10.17 -10.17 -10.17 -10.16 -10.15
-10.14 -10.13 -10.13 -10.12 -10.12 -10.12 -10.10 -10.10 -10.09 -10.09
-10.07 -10.07 -10.06 -10.06 -10.05 -10.04 -10.04 -10.03 -10.02 -10.01
-10.01 -9.99 -9.97 -9.97 -9.94 -9.92 -9.92 -9.91 -9.88 -9.86
-9.83 -9.82 -9.80 -9.76 -9.75 -9.71 -9.65 -9.65 -9.53 -9.48
-9.47 -9.45 -9.42 -9.41 -9.39 -9.37 -9.33 -9.26 -9.24 -9.23
-9.17 -9.15 -9.12 -9.07 -9.07 -9.05 -9.04 -9.01 -9.01 -8.97
-8.93 -8.90 -8.82 -8.79 -8.71 -8.68 -8.62 -8.51 -8.50 -8.46
-8.45 -8.43 -8.41 -8.34 -8.28 -8.24 -8.22 -8.20 -8.19 -8.15
-8.08 -8.07 -8.05 -8.04 -8.03 -7.99 -7.95 -7.91 -7.90 -7.77
-7.76 -7.75 -7.72 -7.66 -7.62 -7.61 -7.59 -7.58 -7.52 -7.50
-7.48 -7.47 -7.44 -7.43 -7.41 -7.40 -7.37 -7.34 -7.32 -7.26
-7.24 -7.22 -7.16 -7.16 -7.13 -7.08 -7.00 -7.00 -6.96 -6.93
-6.93 -6.90 -6.89 -6.88 -6.86 -6.85 -6.82 -6.81 -6.79 -6.78
-6.76 -6.75 -6.73 -6.73 -6.72 -6.71 -6.69 -6.69 -6.68 -6.65
-6.65 -6.64 -6.63 -6.61 -6.60 -6.59 -6.59 -6.58 -6.57 -6.55
-6.54 -6.53 -6.51 -6.48 -6.46 -6.43 -6.38 -6.32 -6.30 -6.28
-6.25 -6.24 -6.21 -6.20 -6.12 -5.84 -5.84 -5.78 -5.78 -5.74
-5.72 -5.67 -3.10 -2.98 -2.82 -2.74 -1.40 -1.32 -1.30 -1.18
-1.13 -1.01 -0.90 -0.85 -0.36 -0.24 -0.14 -0.02 0.10 0.17
0.20 0.30 0.36 0.46 0.50 0.51 0.61 0.66 0.69 0.81
0.85 0.90 0.91 1.01 1.03 1.08 1.10 1.12 1.15 1.33
1.45 1.57 2.04 2.09 2.21 2.25 2.33 2.39 2.41 2.49
2.60 2.73 2.85 2.89 2.91 3.04 3.06 3.09 3.13 3.24
3.26 3.30 3.33 3.33 3.39 3.48 3.50 3.51 3.55 3.61
3.69 3.75 3.77 3.79 3.86 3.89 3.95 3.98 4.05 4.06
4.10 4.11 4.13 4.18 4.29 4.50 4.71 4.91 4.98 5.10
5.14 5.23 5.26 5.31 5.37 5.43 5.48 5.54 5.64 5.67
5.69 5.76 5.79 5.89 5.91 5.99 6.05 6.06 6.08 6.12
6.17 6.18 6.19 6.25 6.31 6.35 6.40 6.42 6.50 6.53
6.59 6.64 6.85 6.99 7.14 7.19 7.24 7.28 7.32 7.42
7.48 7.50 7.60 7.63 7.66 7.68 7.78 7.81 7.82 7.86
7.96 8.00 8.08 8.16 8.23 8.25 8.39 8.45 8.56 8.59
8.62 8.67 8.74 8.75 8.80 8.83 8.95 8.98 9.07 9.10
9.12 9.14 9.16 9.36 9.39 9.43 9.51 9.58 9.63 9.68
9.75 9.80 9.88 9.89 9.95 10.04 10.07 10.11 10.20 10.24
10.26 10.30 10.31 10.36 10.38 10.42 10.46 10.48 10.61 10.62
10.73 10.78 10.85 10.95 11.00 11.10 11.54 11.66 12.64 15.64
15.80 17.10 17.27 17.87 18.34 18.46 18.76 18.92 19.14 19.30
19.56 20.01 20.07 20.15 20.53 20.79 20.93 21.04 21.30 21.79
22.04 22.47 22.55 22.72 22.98 23.07 23.19 23.52 23.60 23.81
23.92 24.02 24.04 24.37 24.42 24.59 24.94 24.95 25.07 25.52
25.75 25.88 26.22 26.34 26.38 26.65 26.72 26.90 27.09 27.24
27.36 27.67 27.79 27.84 28.09 28.21 28.27 28.38 28.57 28.66
28.80 28.92 29.08 29.22 29.31 29.45 29.64 29.66 29.69 29.81
29.86 29.92 29.94 30.03 30.12 30.21 30.23 30.27 30.34 30.36
30.43 30.50 30.53 30.58 30.63 30.65 30.69 30.71 30.78 30.81
30.87 30.92 30.95 30.98 31.02 31.07 31.09 31.12 31.18 31.23
31.29 31.35 31.37 31.40 31.45 31.46 31.50 31.54 31.58 31.61
31.67 31.78 31.81 31.84 31.88 31.99 32.01 32.07 32.10 32.17
32.20 32.26 32.36 32.38 32.45 32.54 32.57 32.62 32.65 32.69
32.71 32.73 32.77 32.82 32.87 32.90 32.93 32.94 32.98 33.03
33.06 33.09 33.12 33.18 33.21 33.24 33.25 33.32 33.37 33.38
33.42 33.47 33.48 33.51 33.53 33.57 33.58 33.61 33.66 33.69
33.72 33.72 33.75 33.77 33.87 33.87 33.93 33.95 33.98 34.03
34.05 34.08 34.14 34.17 34.18 34.25 34.29 34.31 34.33 34.36
34.40 34.46 34.54 34.57 34.60 34.63 34.69 34.71 34.80 34.83
34.85 34.92 34.96 34.98 35.03 35.16 35.21 35.23 35.26 35.31
35.33 35.40 35.43 35.46 35.50 35.54 35.62 35.64 35.70 35.73
35.79 35.85 35.88 35.93 36.06 36.09 36.14 36.20 36.23 36.27
36.34 36.37 36.44 36.54 36.56 36.61 36.74 36.96 37.14 37.18
37.25 37.31 37.49 37.58 37.78 37.82 37.99 38.03 38.28 38.30
38.55 38.77 38.92 39.05 39.32 39.43 39.67 39.79 39.92 40.19
40.53 40.63 40.76 41.07 41.12 41.90 42.45 42.53 42.70 42.84
44.16 44.22 44.36 44.45 44.49 44.62 44.70 44.74 44.87 44.92
45.05 45.10 45.29 45.39 45.51 45.63 45.78 45.79 45.88 45.99
46.01 46.14 46.19 46.26 46.36 46.36 46.42 46.62 46.74 46.80
46.86 46.93 46.96 47.07 47.20 47.23 47.35 47.49 47.58 47.62
47.69 47.78 47.89 47.98 48.07 48.27 48.35 48.41 48.54 48.66
48.75 48.81 48.85 48.88 48.98 49.02 49.07 49.12 49.28 49.31
49.38 49.47 49.54 49.57 49.59 49.69 49.72 49.83 49.90 49.97
50.01 50.11 50.13 50.20 50.27 50.34 50.45 50.49 50.50 50.63
50.64 50.69 50.81 50.86 50.97 51.01 51.05 51.08 51.12 51.18
51.23 51.29 51.41 51.47 51.50 51.57 51.63 51.73 51.75 51.81
51.85 51.92 52.07 52.11 52.19 52.33 52.43 52.54 52.59 52.61
52.68 52.77 52.83 52.87 53.01 53.12 53.16 53.31 53.39 53.55
53.61 53.62 53.74 53.81 54.06 54.13 54.20 54.27 54.35 54.40
54.55 54.61 54.69 54.75 54.89 54.93 54.97 55.01 55.08 55.19
55.21 55.29 55.32 55.41 55.48 55.57 55.68 55.77 55.83 55.88
55.94 56.01 56.08 56.22 56.27 56.41 56.47 56.58 56.78 56.87
57.01 57.16 57.29 57.39 57.53 57.60 57.89 58.06 58.18 58.33
58.44 58.58 58.85 58.96 59.30 59.48 59.89 60.11 60.15 60.28
60.40 60.67 60.85 61.04 61.75 61.92 62.02 62.37 62.56 63.14
63.38 63.56 64.38 64.47 64.65 65.07 65.16 65.63 65.76 65.95
66.21 66.36 66.55 66.73 67.12 67.47 67.48 67.80 67.86 67.95
68.01 68.17 68.23 68.51 68.67 68.69 68.79 69.01 69.50 69.63
70.02 70.16 70.29 71.23 71.51 72.57 73.98 98.35 98.43 98.63
98.72 99.64 99.75 100.05 100.10 101.91 102.09 102.51 102.86 103.37
103.50 103.62 103.94 103.99 104.10 104.20 104.26 104.33 104.38 104.39
104.68 105.29 105.42 105.55 105.75 105.95 105.99 106.07 106.18 106.29
106.35 106.42 106.54 106.82 106.84 107.00 107.05 107.13 107.22 107.49
107.54 107.73 107.81 107.95 108.01 108.16 108.27 108.57 108.59 108.67
108.73 109.13 109.33 109.62 109.74 109.91 110.01 110.03 110.17 110.33
110.41 110.64 110.69 110.87 111.13 111.38 111.47 111.57 111.58 111.64
111.69 111.81 111.87 111.99 112.10 112.31 112.39 112.46 112.50 112.56
112.62 112.93 113.00 113.08 113.18 113.28 113.47 113.54 113.62 113.71
113.82 114.07 114.28 116.42 116.57 117.33 118.17 118.43 118.69 119.02
119.15 119.26 119.57 119.74 119.95 120.06 120.20 120.23 120.38 120.55
120.57 120.77 120.89 120.93 121.04 121.09 121.16 121.29 121.44 121.69
121.90 121.92 122.06 122.16 122.26 122.32 122.38 122.44 122.65 122.83
122.92 123.04 123.12 123.35 123.40 123.56 123.68 123.83 124.01 124.10
124.16 124.22 124.29 124.38 124.47 124.91 125.10 125.26 125.35 125.40
125.63 125.73 125.76 125.90 125.98 126.06 126.11 126.22 126.36 126.42
126.66 126.82 126.83 126.96 126.98 127.27 127.32 127.46 127.62 127.72
127.92 127.98 128.00 128.09 128.14 128.34 128.47 128.54 128.72 128.80
128.84 128.88 128.96 129.06 129.08 129.14 129.24 129.30 129.42 129.47
129.49 129.54 129.61 129.69 129.82 129.85 129.96 130.01 130.16 130.28
130.32 130.35 130.39 130.53 130.57 130.60 130.63 130.70 130.79 130.87
130.97 131.14 131.19 131.27 131.35 131.37 131.47 131.49 131.54 131.57
131.68 131.77 131.93 132.08 132.22 132.26 132.43 132.58 132.66 133.04
133.21 133.30 133.47 133.74 134.35 134.47 134.72
7 1 -24.40 -23.67 -23.60 -23.58 -23.47 -23.34 -23.27 -23.25 -23.19 -23.17
-23.16 -23.10 -23.03 -22.99 -22.95 -22.95 -22.92 -22.91 -22.90 -22.87
-22.85 -22.84 -22.83 -22.80 -22.77 -22.75 -22.73 -22.71 -22.71 -22.69
-22.67 -22.66 -22.64 -22.62 -22.61 -22.60 -22.60 -22.60 -22.58 -22.56
-22.55 -22.54 -22.53 -22.51 -22.51 -22.47 -22.46 -22.44 -13.23 -12.58
-12.49 -12.41 -12.36 -12.32 -12.31 -12.20 -12.11 -12.06 -11.98 -11.93
-11.91 -11.87 -11.84 -11.82 -11.80 -11.78 -11.76 -11.75 -11.75 -11.75
-11.73 -11.69 -11.68 -11.68 -11.67 -11.65 -11.65 -11.64 -11.64 -11.62
-11.60 -11.60 -11.59 -11.58 -11.58 -11.57 -11.55 -11.55 -11.54 -11.53
-11.52 -11.51 -11.50 -11.50 -11.48 -11.47 -11.47 -11.46 -11.46 -11.45
-11.44 -11.44 -11.43 -11.42 -11.41 -11.40 -11.40 -11.39 -11.39 -11.38
-11.38 -11.37 -11.37 -11.36 -11.35 -11.35 -11.33 -11.33 -11.32 -11.30
-11.30 -11.30 -11.29 -11.29 -11.27 -11.26 -11.25 -11.24 -11.24 -11.23
-11.23 -11.22 -11.22 -11.20 -11.20 -11.19 -11.18 -11.18 -11.17 -11.17
-11.16 -11.16 -11.15 -11.14 -11.13 -11.13 -11.12 -11.12 -11.11 -11.11
-11.09 -11.08 -11.07 -11.07 -11.05 -11.05 -11.04 -11.04 -11.03 -11.02
-11.01 -11.00 -11.00 -10.99 -10.99 -10.97 -10.97 -10.96 -10.95 -10.94
-10.94 -10.93 -10.93 -10.92 -10.91 -10.90 -10.89 -10.88 -10.88 -10.87
-10.87 -10.86 -10.85 -10.83 -10.82 -10.80 -10.79 -10.79 -10.78 -10.78
-10.77 -10.76 -10.75 -10.75 -10.74 -10.72 -10.70 -10.70 -10.70 -10.67
-10.65 -10.63 -10.63 -10.61 -10.58 -10.57 -10.56 -10.55 -10.54 -10.53
-10.52 -10.51 -10.51 -10.49 -10.48 -10.48 -10.47 -10.46 -10.46 -10.43
-10.43 -10.41 -10.40 -10.39 -10.38 -10.38 -10.37 -10.37 -10.36 -10.35
-10.34 -10.33 -10.33 -10.32 -10.31 -10.30 -10.29 -10.29 -10.28 -10.28
-10.27 -10.26 -10.26 -10.25 -10.25 -10.25 -10.24 -10.24 -10.23 -10.22
-10.22 -10.22 -10.21 -10.20 -10.19 -10.19 -10.18 -10.17 -10.16 -10.16
-10.15 -10.15 -10.13 -10.12 -10.11 -10.11 -10.10 -10.10 -10.09 -10.09
-10.08 -10.08 -10.06 -10.06 -10.04 -10.04 -10.03 -10.03 -10.02 -10.01
-10.00 -9.99 -9.97 -9.96 -9.95 -9.92 -9.90 -9.87 -9.86 -9.85
-9.82 -9.73 -9.70 -9.65 -9.55 -9.51 -9.49 -9.49 -9.46 -9.43
-9.41 -9.38 -9.32 -9.29 -9.28 -9.25 -9.18 -9.13 -9.12 -9.12
-9.11 -9.10 -9.08 -9.04 -9.04 -9.02 -8.99 -8.97 -8.95 -8.95
-8.90 -8.86 -8.82 -8.78 -8.75 -8.73 -8.72 -8.63 -8.59 -8.57
-8.53 -8.49 -8.48 -8.46 -8.45 -8.43 -8.41 -8.39 -8.39 -8.36
-8.26 -8.23 -8.16 -8.05 -7.99 -7.99 -7.96 -7.88 -7.86 -7.84
-7.83 -7.78 -7.76 -7.71 -7.69 -7.68 -7.65 -7.63 -7.60 -7.58
-7.56 -7.55 -7.48 -7.47 -7.46 -7.45 -7.40 -7.36 -7.32 -7.29
-7.28 -7.23 -7.22 -7.21 -7.19 -7.17 -7.16 -7.14 -7.13 -7.12
-7.11 -7.09 -7.06 -7.02 -6.97 -6.88 -6.85 -6.83 -6.79 -6.77
-6.77 -6.76 -6.75 -6.74 -6.71 -6.66 -6.65 -6.60 -6.59 -6.54
-6.53 -6.49 -6.45 -6.45 -6.42 -6.41 -6.40 -6.39 -6.38 -6.37
-6.34 -6.33 -6.31 -6.27 -6.27 -6.25 -6.23 -6.21 -6.21 -6.19
-6.18 -6.17 -6.16 -6.11 -5.93 -5.91 -5.89 -5.85 -5.80 -5.72
-5.68 -5.58 -3.20 -2.99 -2.90 -2.77 -1.57 -1.43 -1.32 -1.19
-1.15 -1.08 -0.97 -0.89 -0.79 -0.65 -0.61 -0.47 -0.41 -0.10
-0.07 0.09 0.47 0.52 0.81 0.83 0.84 0.87 0.89 0.98
1.02 1.04 1.21 1.24 1.26 1.31 1.37 1.45 1.49 1.52
1.67 1.71 1.79 1.97 2.05 2.20 2.34 2.48 2.51 2.55
2.66 2.72 2.80 2.92 2.97 3.06 3.14 3.20 3.22 3.26
3.38 3.41 3.47 3.49 3.56 3.57 3.60 3.66 3.69 3.71
3.74 3.77 3.81 3.82 3.87 3.89 3.93 3.96 4.01 4.03
4.04 4.08 4.12 4.16 4.18 4.28 4.31 4.38 4.41 4.44
4.50 4.54 4.63 4.68 4.91 4.96 5.00 5.10 5.16 5.19
5.25 5.38 5.51 5.65 5.74 5.85 5.89 5.93 6.04 6.06
6.14 6.27 6.27 6.31 6.33 6.39 6.48 6.52 6.54 6.70
6.88 6.90 7.10 7.17 7.26 7.41 7.54 7.73 7.75 7.85
7.88 8.00 8.03 8.17 8.19 8.27 8.33 8.35 8.41 8.44
8.50 8.54 8.56 8.62 8.66 8.67 8.72 8.72 8.73 8.81
8.83 8.85 8.87 8.92 8.95 8.97 9.02 9.05 9.09 9.09
9.17 9.23 9.27 9.30 9.32 9.37 9.39 9.43 9.46 9.49
9.52 9.60 9.64 9.68 9.69 9.75 9.79 9.81 9.86 9.89
9.93 9.95 9.99 10.04 10.13 10.23 10.30 10.65 10.69 10.79
10.81 10.95 11.02 11.07 11.13 11.15 11.36 11.61 12.28 15.49
15.76 16.71 16.90 17.53 17.59 18.25 18.64 18.97 19.30 19.41
19.43 19.96 20.00 20.10 20.40 20.47 20.68 21.26 21.49 21.57
21.69 21.91 22.03 22.12 22.15 22.34 22.50 22.67 22.74 23.04
23.21 23.38 23.46 23.71 23.80 23.87 24.22 24.30 24.40 24.63
24.72 25.03 25.21 25.43 25.99 26.21 26.29 26.48 26.78 26.86
26.91 27.13 27.15 27.49 27.83 27.90 27.97 28.29 28.53 28.77
28.85 29.03 29.15 29.18 29.36 29.47 29.58 29.62 29.64 29.77
29.80 29.83 29.86 29.93 30.01 30.10 30.18 30.20 30.28 30.33
30.37 30.45 30.50 30.55 30.56 30.58 30.71 30.76 30.80 30.87
30.90 30.92 30.97 31.04 31.10 31.12 31.17 31.37 31.42 31.46
31.54 31.56 31.60 31.62 31.69 31.75 31.78 31.81 31.85 31.89
31.91 31.93 31.99 32.02 32.06 32.09 32.13 32.16 32.18 32.24
32.26 32.29 32.31 32.34 32.39 32.43 32.49 32.50 32.56 32.61
32.62 32.67 32.71 32.75 32.77 32.79 32.86 32.90 32.92 32.99
33.02 33.06 33.08 33.13 33.20 33.27 33.32 33.35 33.40 33.43
33.46 33.53 33.54 33.62 33.67 33.68 33.73 33.74 33.79 33.82
33.85 33.90 33.94 33.95 33.98 34.02 34.06 34.11 34.15 34.16
34.22 34.24 34.25 34.29 34.34 34.37 34.42 34.44 34.47 34.51
34.53 34.54 34.58 34.63 34.63 34.72 34.74 34.77 34.80 34.82
34.84 34.89 34.92 34.94 34.98 35.00 35.03 35.08 35.08 35.18
35.22 35.25 35.28 35.31 35.34 35.37 35.40 35.44 35.46 35.51
35.54 35.58 35.63 35.64 35.68 35.71 35.77 35.80 35.82 35.90
35.97 36.07 36.12 36.17 36.21 36.29 36.41 36.49 36.55 36.61
36.75 37.00 37.47 37.62 37.78 37.93 38.33 38.76 38.80 38.88
39.20 39.60 39.82 39.95 40.49 40.62 41.28 41.70 42.03 42.12
42.30 42.43 42.81 42.83 43.02 43.13 43.22 43.27 43.34 43.70
43.76 43.94 43.97 44.08 44.14 44.25 44.30 44.46 44.61 44.69
44.82 44.96 45.00 45.05 45.22 45.27 45.47 45.55 45.76 45.81
45.87 45.93 45.96 46.00 46.23 46.26 46.45 46.50 46.61 46.66
46.74 46.94 47.02 47.15 47.25 47.30 47.32 47.50 47.58 47.63
47.73 47.81 47.86 47.94 48.01 48.11 48.20 48.25 48.35 48.37
48.45 48.58 48.66 48.74 48.80 48.91 48.95 49.03 49.12 49.23
49.34 49.52 49.60 49.69 49.78 49.79 49.94 49.97 50.01 50.16
50.20 50.32 50.37 50.45 50.50 50.59 50.66 50.76 50.79 50.82
50.93 51.03 51.05 51.12 51.14 51.15 51.32 51.36 51.45 51.50
51.54 51.71 51.76 51.78 51.80 51.82 51.89 52.02 52.08 52.15
52.24 52.33 52.41 52.48 52.49 52.54 52.61 52.65 52.77 52.78
52.81 52.90 52.94 53.00 53.08 53.17 53.25 53.29 53.32 53.38
53.42 53.46 53.52 53.60 53.69 53.73 53.80 53.89 53.94 54.05
54.12 54.15 54.21 54.36 54.44 54.46 54.54 54.62 54.69 54.77
54.92 54.94 54.99 55.11 55.16 55.33 55.46 55.50 55.51 55.69
55.74 55.80 55.90 56.02 56.10 56.16 56.24 56.30 56.32 56.47
56.60 56.66 56.79 56.96 56.98 57.08 57.14 57.29 57.54 57.83
58.46 58.52 59.25 59.55 59.73 60.29 60.35 60.57 60.97 61.78
61.92 62.05 62.20 62.31 62.51 62.65 62.75 63.21 63.60 63.69
63.73 64.05 64.13 64.35 64.98 65.40 65.47 65.86 65.96 66.37
66.42 66.66 66.71 67.11 67.33 67.39 67.63 67.78 68.02 68.07
68.13 68.36 68.51 68.67 69.04 69.20 69.67 69.76 70.10 70.21
70.40 70.71 71.16 71.28 71.88 72.21 74.04 99.64 99.69 100.04
100.04 100.50 100.87 100.96 101.01 101.16 101.26 101.38 101.54 101.61
101.69 101.78 101.80 101.85 101.91 102.05 102.29 103.73 104.73 105.18
105.56 105.64 105.78 106.11 106.23 106.34 106.46 106.73 106.85 107.11
107.23 107.33 107.46 107.60 107.70 107.72 107.78 107.88 107.96 108.03
108.12 108.19 108.35 108.40 108.51 108.63 108.70 108.84 108.91 109.10
109.16 109.26 109.28 109.43 109.51 109.69 109.78 109.84 110.04 110.15
110.29 110.42 110.55 111.10 111.15 111.19 111.36 111.54 111.67 111.74
111.87 112.00 112.10 112.14 112.25 112.37 112.53 112.59 112.62 112.75
112.82 112.88 112.96 113.17 113.22 113.28 113.30 113.40 113.48 113.59
113.74 113.93 114.29 116.15 116.75 117.08 118.19 118.44 118.62 118.73
118.97 119.58 119.70 119.73 120.01 120.09 120.15 120.25 120.32 120.35
120.41 120.50 120.55 120.60 120.73 120.89 120.93 121.02 121.26 121.35
121.46 121.54 121.73 121.75 121.85 121.96 122.00 122.19 122.33 122.41
122.46 122.55 122.67 122.81 122.87 123.11 123.26 123.51 123.68 123.76
123.82 123.98 124.16 124.34 124.44 124.81 124.93 125.02 125.08 125.22
125.36 125.52 125.66 125.86 125.96 126.04 126.19 126.32 126.39 126.51
126.71 126.77 126.88 126.99 127.12 127.21 127.28 127.34 127.44 127.72
127.81 127.89 127.92 127.99 128.09 128.20 128.24 128.29 128.37 128.67
128.79 128.84 128.94 129.07 129.12 129.19 129.27 129.28 129.42 129.47
129.69 129.73 129.82 129.85 129.98 130.07 130.07 130.16 130.25 130.32
130.46 130.57 130.64 130.79 130.85 131.06 131.11 131.18 131.29 131.37
131.48 131.48 131.63 131.73 131.74 131.82 131.88 131.95 131.97 132.16
132.22 132.26 132.28 132.47 132.50 132.60 132.64 132.81 133.02 133.14
133.33 133.49 133.54 133.73 133.97 134.15 134.42
8 1 -24.39 -23.65 -23.65 -23.56 -23.46 -23.32 -23.25 -23.24 -23.21 -23.15
-23.13 -23.12 -23.10 -23.09 -22.96 -22.95 -22.94 -22.89 -22.88 -22.84
-22.82 -22.81 -22.78 -22.76 -22.75 -22.74 -22.73 -22.71 -22.71 -22.71
-22.69 -22.68 -22.66 -22.63 -22.63 -22.62 -22.60 -22.59 -22.58 -22.57
-22.55 -22.54 -22.52 -22.52 -22.50 -22.46 -22.46 -22.43 -13.22 -12.62
-12.53 -12.45 -12.35 -12.34 -12.31 -12.18 -12.09 -12.07 -11.98 -11.95
-11.82 -11.81 -11.79 -11.78 -11.77 -11.74 -11.74 -11.72 -11.72 -11.70
-11.70 -11.68 -11.68 -11.67 -11.66 -11.65 -11.64 -11.63 -11.62 -11.61
-11.61 -11.59 -11.58 -11.58 -11.57 -11.56 -11.55 -11.54 -11.54 -11.54
-11.51 -11.51 -11.50 -11.50 -11.49 -11.48 -11.48 -11.47 -11.46 -11.45
-11.45 -11.45 -11.43 -11.43 -11.43 -11.42 -11.41 -11.40 -11.39 -11.39
-11.38 -11.37 -11.37 -11.36 -11.36 -11.35 -11.34 -11.34 -11.34 -11.33
-11.31 -11.31 -11.31 -11.30 -11.29 -11.28 -11.27 -11.26 -11.25 -11.25
-11.24 -11.23 -11.22 -11.22 -11.21 -11.20 -11.20 -11.19 -11.18 -11.18
-11.17 -11.16 -11.15 -11.15 -11.14 -11.13 -11.13 -11.13 -11.12 -11.11
-11.11 -11.10 -11.09 -11.08 -11.08 -11.08 -11.06 -11.05 -11.05 -11.03
-11.03 -11.02 -11.02 -11.01 -11.01 -10.98 -10.97 -10.97 -10.95 -10.94
-10.94 -10.93 -10.92 -10.91 -10.90 -10.89 -10.89 -10.87 -10.87 -10.85
-10.85 -10.84 -10.84 -10.83 -10.82 -10.82 -10.81 -10.80 -10.78 -10.78
-10.77 -10.77 -10.75 -10.75 -10.74 -10.73 -10.71 -10.71 -10.70 -10.69
-10.68 -10.64 -10.63 -10.62 -10.60 -10.57 -10.55 -10.54 -10.54 -10.53
-10.52 -10.52 -10.51 -10.50 -10.48 -10.47 -10.47 -10.45 -10.45 -10.44
-10.42 -10.41 -10.40 -10.39 -10.39 -10.38 -10.37 -10.36 -10.35 -10.34
-10.34 -10.33 -10.32 -10.32 -10.31 -10.30 -10.29 -10.28 -10.28 -10.27
-10.27 -10.26 -10.26 -10.25 -10.25 -10.24 -10.23 -10.23 -10.22 -10.21
-10.21 -10.20 -10.20 -10.19 -10.19 -10.18 -10.18 -10.17 -10.16 -10.16
-10.14 -10.13 -10.12 -10.12 -10.10 -10.10 -10.10 -10.09 -10.08 -10.08
-10.08 -10.07 -10.06 -10.05 -10.05 -10.03 -10.02 -10.02 -10.01 -10.00
-9.99 -9.98 -9.98 -9.96 -9.94 -9.93 -9.92 -9.92 -9.89 -9.87
-9.85 -9.77 -9.70 -9.68 -9.55 -9.51 -9.50 -9.49 -9.48 -9.44
-9.43 -9.40 -9.38 -9.37 -9.34 -9.31 -9.26 -9.24 -9.19 -9.14
-9.11 -9.09 -9.09 -9.07 -9.05 -9.00 -8.98 -8.96 -8.95 -8.93
-8.92 -8.90 -8.90 -8.84 -8.82 -8.74 -8.74 -8.66 -8.57 -8.53
-8.34 -8.29 -8.28 -8.24 -8.23 -8.17 -8.16 -8.15 -8.12 -8.07
-8.06 -8.05 -8.01 -7.99 -7.96 -7.94 -7.93 -7.90 -7.87 -7.85
-7.82 -7.81 -7.79 -7.76 -7.75 -7.69 -7.67 -7.66 -7.62 -7.61
-7.57 -7.57 -7.56 -7.52 -7.51 -7.47 -7.46 -7.44 -7.39 -7.29
-7.22 -7.20 -7.18 -7.16 -7.13 -7.13 -7.11 -7.08 -7.06 -7.05
-7.00 -6.97 -6.95 -6.93 -6.91 -6.89 -6.86 -6.85 -6.85 -6.83
-6.81 -6.80 -6.78 -6.77 -6.76 -6.72 -6.70 -6.69 -6.68 -6.67
-6.64 -6.63 -6.61 -6.60 -6.58 -6.56 -6.55 -6.54 -6.53 -6.52
-6.51 -6.49 -6.48 -6.42 -6.41 -6.34 -6.24 -6.19 -6.16 -6.15
-6.03 -6.01 -5.97 -5.95 -5.92 -5.91 -5.89 -5.88 -5.86 -5.83
-5.82 -5.79 -2.67 -2.60 -2.48 -2.38 -2.36 -2.27 -2.24 -2.07
-0.44 -0.33 -0.28 -0.20 -0.17 -0.14 -0.07 -0.04 0.05 0.09
0.20 0.30 0.33 0.36 0.40 0.44 0.47 0.49 0.56 0.60
0.64 0.71 0.73 0.81 1.32 1.36 1.41 1.59 1.65 1.67
1.69 1.78 1.85 1.94 1.96 2.09 2.11 2.16 2.22 2.24
2.51 2.65 2.77 2.90 2.93 3.01 3.06 3.08 3.17 3.18
3.28 3.32 3.35 3.43 3.48 3.49 3.57 3.62 3.66 3.68
3.70 3.76 3.78 3.82 3.87 3.89 3.91 3.94 4.00 4.01
4.03 4.08 4.12 4.21 4.23 4.28 4.35 4.36 4.41 4.68
5.08 5.19 5.23 5.24 5.37 5.48 5.54 5.57 5.60 5.65
5.71 5.79 5.81 5.86 6.00 6.02 6.07 6.15 6.18 6.26
6.33 6.43 6.46 6.52 6.59 6.61 6.66 6.74 6.79 6.82
6.90 6.93 7.05 7.10 7.14 7.19 7.23 7.28 7.31 7.34
7.48 7.52 7.58 7.60 7.63 7.66 7.73 7.82 8.01 8.05
8.17 8.26 8.28 8.31 8.36 8.42 8.48 8.52 8.61 8.61
8.64 8.67 8.68 8.70 8.74 8.75 8.78 8.83 8.88 8.93
8.96 8.98 9.02 9.11 9.12 9.17 9.25 9.29 9.39 9.46
9.49 9.55 9.63 9.71 9.74 9.83 9.89 9.95 9.98 10.17
10.21 10.25 10.36 10.37 10.44 10.55 10.63 10.69 10.89 10.94
11.00 11.08 11.11 11.14 11.15 11.20 11.43 11.52 12.69 15.56
15.73 17.21 17.35 17.78 18.01 18.78 19.06 19.16 19.32 19.42
20.03 20.41 20.58 20.66 20.84 20.94 21.05 21.40 21.43 21.58
21.94 22.01 22.10 22.18 22.25 22.51 22.72 22.99 23.02 23.13
23.21 23.43 23.55 23.61 23.84 23.97 24.13 24.26 24.40 25.01
25.17 25.28 25.45 25.49 25.79 25.93 26.18 26.32 26.78 26.87
27.00 27.48 27.56 27.88 27.97 28.06 28.30 28.46 28.50 28.64
28.64 28.82 28.85 28.89 28.98 29.02 29.17 29.26 29.29 29.39
29.47 29.57 29.58 29.79 30.05 30.13 30.21 30.33 30.39 30.44
30.51 30.55 30.60 30.63 30.68 30.75 30.82 30.85 30.90 30.98
31.02 31.10 31.12 31.17 31.21 31.22 31.24 31.29 31.34 31.37
31.47 31.49 31.51 31.54 31.55 31.59 31.62 31.66 31.71 31.74
31.79 31.81 31.84 31.88 31.97 32.02 32.03 32.06 32.11 32.15
32.24 32.32 32.35 32.41 32.46 32.52 32.54 32.61 32.69 32.73
32.77 32.80 32.84 32.89 32.90 32.93 32.96 32.98 33.02 33.02
33.08 33.11 33.14 33.18 33.18 33.24 33.27 33.30 33.31 33.35
33.39 33.42 33.44 33.51 33.55 33.57 33.59 33.62 33.68 33.70
33.71 33.79 33.81 33.86 33.88 33.90 33.92 33.96 33.99 34.05
34.08 34.15 34.15 34.18 34.22 34.26 34.32 34.34 34.40 34.46
34.49 34.52 34.58 34.60 34.63 34.67 34.78 34.81 34.84 34.86
34.90 34.95 34.99 35.02 35.12 35.18 35.21 35.23 35.25 35.30
35.33 35.42 35.46 35.49 35.54 35.59 35.63 35.70 35.71 35.74
35.80 35.85 35.90 35.93 36.02 36.09 36.13 36.22 36.25 36.31
36.34 36.44 36.51 36.52 36.60 36.62 36.77 37.11 37.16 37.21
37.40 37.54 37.60 37.77 37.92 38.14 38.36 38.45 38.61 38.82
38.98 39.15 39.44 39.66 40.12 40.57 40.70 40.87 41.08 41.32
41.55 41.71 42.00 42.43 42.58 42.76 43.06 43.16 43.39 43.47
43.58 43.93 43.98 44.24 44.31 44.49 44.55 44.69 44.69 44.87
45.02 45.10 45.16 45.25 45.33 45.46 45.54 45.64 45.69 45.82
45.87 45.90 46.00 46.04 46.09 46.15 46.25 46.50 46.56 46.61
46.85 46.92 46.94 47.01 47.07 47.12 47.22 47.37 47.45 47.68
47.70 47.78 47.79 47.90 47.92 48.00 48.11 48.14 48.18 48.27
48.41 48.53 48.71 48.74 48.80 48.99 49.01 49.07 49.11 49.17
49.22 49.29 49.32 49.45 49.50 49.57 49.66 49.75 49.84 49.89
49.92 50.02 50.15 50.25 50.29 50.32 50.46 50.57 50.60 50.66
50.71 50.76 50.93 50.97 51.05 51.05 51.13 51.18 51.21 51.29
51.32 51.40 51.50 51.57 51.62 51.74 51.81 51.82 51.91 51.98
51.99 52.10 52.19 52.21 52.25 52.38 52.42 52.52 52.63 52.65
52.73 52.79 52.87 52.96 53.07 53.17 53.21 53.30 53.32 53.43
53.49 53.58 53.61 53.67 53.71 53.91 53.96 54.02 54.04 54.06
54.30 54.36 54.41 54.44 54.51 54.64 54.65 54.69 54.88 54.91
54.95 55.09 55.22 55.34 55.43 55.48 55.59 55.62 55.70 55.77
55.86 55.98 56.05 56.13 56.25 56.32 56.49 56.63 56.71 56.76
56.85 57.10 57.14 57.21 57.29 57.32 57.57 57.68 57.79 57.91
58.11 58.28 58.42 58.61 58.67 59.07 59.49 59.67 60.08 60.10
61.13 61.45 62.04 62.33 62.56 62.72 63.17 63.25 63.49 63.80
63.89 64.31 64.43 64.63 64.69 65.27 65.39 65.49 65.80 66.14
66.19 66.43 66.70 66.79 67.06 67.21 67.44 67.51 67.86 68.13
68.29 68.38 68.72 68.88 69.08 69.11 69.18 69.27 69.35 69.90
70.05 70.17 70.85 71.08 71.54 72.27 74.13 99.67 100.06 100.20
100.22 100.26 100.27 100.47 100.50 100.98 101.33 101.44 101.54 101.64
101.83 102.18 102.26 102.82 103.27 104.10 104.32 104.36 104.51 104.73
104.86 105.27 105.65 105.83 106.06 106.27 106.46 106.63 106.78 106.92
107.02 107.11 107.15 107.29 107.37 107.48 107.57 107.66 107.75 107.84
107.88 108.04 108.27 108.34 108.48 108.70 108.77 109.04 109.32 109.35
109.43 109.55 109.60 109.66 109.79 109.86 110.16 110.25 110.36 110.56
110.61 110.67 110.72 110.98 111.09 111.18 111.23 111.40 111.47 111.50
111.70 111.76 111.91 111.95 112.19 112.31 112.33 112.52 112.55 112.59
112.66 112.83 112.84 112.94 113.00 113.00 113.07 113.15 113.33 113.33
113.43 113.60 113.76 116.52 116.61 117.11 118.38 118.80 118.94 119.11
119.29 119.65 119.77 119.94 120.03 120.13 120.40 120.52 120.61 120.63
120.73 120.75 120.82 120.88 120.96 121.09 121.19 121.23 121.28 121.40
121.50 121.56 121.68 121.72 121.76 122.03 122.04 122.20 122.23 122.50
122.54 122.74 122.77 122.87 123.04 123.11 123.22 123.43 123.47 123.56
123.76 123.90 124.10 124.17 124.27 124.31 124.39 124.50 124.71 124.91
125.11 125.28 125.41 125.56 125.68 125.84 125.99 126.27 126.44 126.45
126.57 126.69 127.28 127.33 127.37 127.50 127.63 127.70 127.76 127.84
127.94 128.09 128.17 128.22 128.43 128.47 128.51 128.54 128.66 128.71
128.82 128.92 129.04 129.08 129.23 129.32 129.36 129.38 129.46 129.58
129.64 129.80 129.83 129.90 130.01 130.06 130.17 130.21 130.30 130.33
130.38 130.52 130.55 130.70 130.71 130.79 130.95 131.02 131.03 131.10
131.13 131.15 131.26 131.28 131.47 131.49 131.58 131.60 131.74 131.93
132.04 132.14 132.24 132.28 132.40 132.50 132.70 132.76 132.90 132.96
133.15 133.19 133.37 133.46 133.67 133.69 134.68
siesta: Fermi energy = -2.920258 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 = -9671.907973
siesta: Eions = 108323.122126
siesta: Ena = 8915.790083
siesta: Ekin = 89555.627863
siesta: Enl = -66777.717781
siesta: DEna = -210.770464
siesta: DUscf = 36.715253
siesta: DUext = 0.000000
siesta: Exc = -15439.485329
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -92242.962688
siesta: Etot = -92242.962500
siesta: FreeEng = -92242.977230
siesta: Final energy (eV):
siesta: Band Struct. = -9671.907973
siesta: Kinetic = 89555.627863
siesta: Hartree = 27610.426428
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -15439.485329
siesta: Ion-electron = -134465.175786
siesta: Ion-ion = -59504.355676
siesta: Ekinion = 0.000000
siesta: Total = -92242.962500
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.104335 0.000110 0.000060
siesta: 0.000110 -0.093439 0.000035
siesta: 0.000059 0.000035 -0.099326
siesta: Cell volume = 1130.178715 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: 0.00107860 0.00108193 Ry/Bohr**3
siesta: 0.09903336 0.09933935 eV/Ang**3
siesta: 158.67065524 159.16091293 kBar
(Free)E+ p_basis*V_orbitals = -92201.819863
(Free)Eharris+ p_basis*V_orbitals = -92201.820126
Hirshfeld Net Atomic Populations:
Atom # Qatom Species
1 -0.340 O
2 0.332 Zn
3 -0.338 O
4 0.329 Zn
5 -0.341 O
6 0.325 Zn
7 -0.340 O
8 0.343 Zn
9 -0.340 O
10 0.320 Zn
11 -0.338 O
12 0.312 Zn
13 -0.340 O
14 0.328 Zn
15 -0.341 O
16 0.325 Zn
17 -0.338 O
18 0.326 Zn
19 -0.340 O
20 0.326 Zn
21 -0.341 O
22 0.327 Zn
23 -0.339 O
24 0.339 Zn
25 -0.314 O
26 0.324 Zn
27 -0.334 O
28 0.339 Zn
29 -0.311 O
30 0.321 Zn
31 -0.340 O
32 0.346 Zn
33 -0.338 O
34 0.328 Zn
35 -0.340 O
36 0.326 Zn
37 -0.340 O
38 0.326 Zn
39 -0.340 O
40 0.342 Zn
41 -0.313 O
42 0.324 Zn
43 -0.335 O
44 0.337 Zn
45 -0.342 O
46 0.326 Zn
47 -0.340 O
48 0.321 Zn
49 -0.338 O
50 0.325 Zn
51 -0.338 O
52 0.332 Zn
53 -0.336 O
54 0.319 Zn
55 -0.325 O
56 0.320 Zn
57 -0.338 O
58 0.305 Zn
59 -0.339 O
60 0.319 Zn
61 -0.337 O
62 0.327 Zn
63 -0.340 O
64 0.324 Zn
65 -0.335 O
66 0.328 Zn
67 -0.340 O
68 0.328 Zn
69 -0.340 O
70 0.333 Zn
71 -0.306 O
72 0.326 Zn
73 -0.336 O
74 0.360 Zn
75 -0.307 O
76 0.325 Zn
77 -0.339 O
78 0.372 Zn
79 -0.326 O
80 0.320 Zn
81 -0.334 O
82 0.326 Zn
83 -0.339 O
84 0.328 Zn
85 -0.337 O
86 0.317 Zn
87 -0.323 O
88 0.322 Zn
89 -0.336 O
90 0.359 Zn
91 -0.306 O
92 0.325 Zn
93 -0.339 O
94 0.323 Zn
95 -0.339 O
96 0.324 Zn
97 0.256 Al
Voronoi Net Atomic Populations:
Atom # Qatom Species
1 -0.411 O
2 0.401 Zn
3 -0.407 O
4 0.397 Zn
5 -0.414 O
6 0.396 Zn
7 -0.412 O
8 0.410 Zn
9 -0.417 O
10 0.392 Zn
11 -0.408 O
12 0.383 Zn
13 -0.413 O
14 0.399 Zn
15 -0.412 O
16 0.395 Zn
17 -0.410 O
18 0.396 Zn
19 -0.411 O
20 0.397 Zn
21 -0.413 O
22 0.397 Zn
23 -0.415 O
24 0.410 Zn
25 -0.395 O
26 0.396 Zn
27 -0.409 O
28 0.411 Zn
29 -0.392 O
30 0.392 Zn
31 -0.411 O
32 0.414 Zn
33 -0.410 O
34 0.398 Zn
35 -0.411 O
36 0.397 Zn
37 -0.414 O
38 0.397 Zn
39 -0.412 O
40 0.410 Zn
41 -0.394 O
42 0.397 Zn
43 -0.410 O
44 0.410 Zn
45 -0.415 O
46 0.396 Zn
47 -0.410 O
48 0.391 Zn
49 -0.409 O
50 0.395 Zn
51 -0.408 O
52 0.400 Zn
53 -0.406 O
54 0.390 Zn
55 -0.394 O
56 0.388 Zn
57 -0.409 O
58 0.375 Zn
59 -0.410 O
60 0.391 Zn
61 -0.409 O
62 0.396 Zn
63 -0.411 O
64 0.393 Zn
65 -0.404 O
66 0.398 Zn
67 -0.411 O
68 0.397 Zn
69 -0.411 O
70 0.402 Zn
71 -0.386 O
72 0.397 Zn
73 -0.410 O
74 0.427 Zn
75 -0.388 O
76 0.396 Zn
77 -0.412 O
78 0.438 Zn
79 -0.396 O
80 0.388 Zn
81 -0.403 O
82 0.397 Zn
83 -0.412 O
84 0.398 Zn
85 -0.408 O
86 0.386 Zn
87 -0.393 O
88 0.392 Zn
89 -0.411 O
90 0.424 Zn
91 -0.388 O
92 0.395 Zn
93 -0.413 O
94 0.391 Zn
95 -0.410 O
96 0.394 Zn
97 0.406 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 = 147 MB
* Maximum dynamic memory allocated : Node 1 = 147 MB
* Maximum dynamic memory allocated : Node 2 = 144 MB
* Maximum dynamic memory allocated : Node 3 = 144 MB
* Maximum dynamic memory allocated : Node 4 = 147 MB
* Maximum dynamic memory allocated : Node 5 = 148 MB
* Maximum dynamic memory allocated : Node 6 = 147 MB
* Maximum dynamic memory allocated : Node 7 = 145 MB
* Maximum dynamic memory allocated : Node 8 = 145 MB
* Maximum dynamic memory allocated : Node 9 = 140 MB
* Maximum dynamic memory allocated : Node 10 = 138 MB
* Maximum dynamic memory allocated : Node 11 = 136 MB
* Maximum memory occured during cdiag
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 28196.637 28196.637 100.00
timer: Setup 1 27.726 27.726 0.10
timer: bands 1 0.014 0.014 0.00
timer: writewave 2 102.825 205.651 0.73
timer: KSV_init 1 0.000 0.000 0.00
timer: IterMD 6 4391.793 26350.757 93.45
timer: hsparse 6 2.786 16.714 0.06
timer: overlap 6 3.738 22.429 0.08
timer: IterSCF 61 416.377 25399.013 90.08
timer: kinefsm 12 2.189 26.269 0.09
timer: nlefsm 12 30.305 363.664 1.29
timer: DHSCF 68 63.561 4322.151 15.33
timer: DHSCF1 1 2.029 2.029 0.01
timer: DHSCF2 6 93.852 563.109 2.00
timer: REORD 569 0.003 1.540 0.01
timer: POISON 74 0.435 32.205 0.11
timer: DHSCF3 68 50.824 3456.033 12.26
timer: rhoofd 68 22.783 1549.259 5.49
timer: cellXC 68 3.058 207.927 0.74
timer: vmat 67 22.687 1520.006 5.39
timer: MolMec 12 0.000 0.001 0.00
timer: diagon 61 340.902 20795.000 73.75
timer: c-eigval 488 12.557 6127.658 21.73
timer: c-buildHS 488 0.090 43.969 0.16
timer: cdiag 994 15.304 15212.495 53.95
timer: cdiag1 994 1.320 1312.201 4.65
timer: cdiag2 994 5.384 5351.894 18.98
timer: cdiag3 994 7.792 7745.053 27.47
timer: cdiag4 992 0.436 432.228 1.53
timer: c-eigvec 496 18.137 8995.719 31.90
timer: c-buildD 488 11.964 5838.338 20.71
timer: DHSCF4 6 50.014 300.082 1.06
timer: dfscf 6 44.385 266.309 0.94
timer: overfsm 6 0.678 4.069 0.01
timer: pdos 1 1344.719 1344.719 4.77
timer: optical 1 187.328 187.328 0.66
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 2354.578 2354.578 100.00
elaps: Setup 1 2.384 2.384 0.10
elaps: bands 1 0.001 0.001 0.00
elaps: writewave 2 8.604 17.208 0.73
elaps: KSV_init 1 0.001 0.001 0.00
elaps: IterMD 6 366.720 2200.321 93.45
elaps: hsparse 6 0.240 1.437 0.06
elaps: overlap 6 0.296 1.773 0.08
elaps: IterSCF 61 34.772 2121.089 90.08
elaps: kinefsm 12 0.177 2.120 0.09
elaps: nlefsm 12 2.609 31.308 1.33
elaps: DHSCF 68 5.316 361.498 15.35
elaps: DHSCF1 1 0.173 0.173 0.01
elaps: DHSCF2 6 7.826 46.956 1.99
elaps: REORD 569 0.000 0.139 0.01
elaps: POISON 74 0.037 2.708 0.11
elaps: DHSCF3 68 4.240 288.324 12.25
elaps: rhoofd 68 2.015 137.012 5.82
elaps: cellXC 68 0.254 17.299 0.73
elaps: vmat 67 1.892 126.790 5.38
elaps: MolMec 12 0.000 0.000 0.00
elaps: diagon 61 28.445 1735.143 73.69
elaps: c-eigval 488 1.048 511.501 21.72
elaps: c-buildHS 488 0.008 3.851 0.16
elaps: cdiag 994 1.270 1262.789 53.63
elaps: cdiag1 994 0.111 109.893 4.67
elaps: cdiag2 994 0.450 447.303 19.00
elaps: cdiag3 994 0.649 645.304 27.41
elaps: cdiag4 992 0.031 30.645 1.30
elaps: c-eigvec 496 1.501 744.476 31.62
elaps: c-buildD 488 1.010 492.784 20.93
elaps: DHSCF4 6 4.327 25.964 1.10
elaps: dfscf 6 3.850 23.100 0.98
elaps: overfsm 6 0.061 0.363 0.02
elaps: pdos 1 127.795 127.795 5.43
elaps: optical 1 0.005 0.005 0.00
>> End of run: 8-JUN-2017 17:32:09