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 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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 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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 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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 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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 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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 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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 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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