Siesta Version: siesta-3.2-pl-5 Architecture : intel11-bullxmpi Compiler flags: mpif90 -w -O1 -mp PARALLEL version * Running on 12 nodes in parallel >> Start of run: 25-MAY-2017 3:13:23 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel Al-subs-nuexp-zincblende222 NumberOfAtoms 64 NumberOfSpecies 3 %block ChemicalSpeciesLabel 1 8 O 2 30 Zn 3 13 Al %endblock ChemicalSpeciesLabel LatticeConstant 1.0 Ang %block LatticeParameters 9.46815964 9.192388 9.192388 90.000000 90.000000 90.000000 %endblock LatticeParameters AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.000000130 0.000000160 0.000000290 2 0.249942360 0.249942330 0.000404940 2 0.000405180 0.249942330 0.249942310 2 0.249942350 0.000405070 0.249942350 2 0.125235780 0.125235660 0.125235750 1 0.375304560 0.375304490 0.125495090 1 0.375304550 0.125495080 0.375304520 1 0.125495030 0.375304570 0.375304570 1 -0.000000120 -0.000000170 0.500000090 2 0.250398530 0.250398520 0.498128560 2 -0.000405150 0.249942340 0.750057650 2 0.249942340 -0.000405230 0.750057670 2 0.126797580 0.126797540 0.624426580 1 0.386332960 0.386332840 0.613666970 1 0.375573630 0.126797470 0.873202560 1 0.126797480 0.375573420 0.873202390 1 0.500000010 -0.000000160 -0.000000130 2 0.750057670 0.249942380 -0.000404990 2 0.498128390 0.250398540 0.250398520 2 0.750057620 -0.000405240 0.249942330 2 0.624426050 0.126797440 0.126797510 1 0.873202560 0.375573640 0.126797480 1 0.873202540 0.126797520 0.375573080 1 0.613666990 0.386332850 0.386332850 1 0.500000080 0.000000210 0.499999940 2 0.749601580 0.250398580 0.501871430 2 0.501871660 0.250398580 0.749601470 2 0.750057690 0.000405530 0.750057710 2 0.624695420 0.125495300 0.624695360 1 0.874504950 0.375304590 0.624695450 1 0.874764540 0.125235660 0.874764420 1 0.624695460 0.375304550 0.874504860 1 -0.000000090 0.500000080 -0.000000110 2 0.249942370 0.750057650 -0.000405030 2 -0.000405230 0.750057630 0.249942330 2 0.250398510 0.498128400 0.250398520 2 0.126797490 0.624426190 0.126797580 1 0.375573440 0.873202620 0.126797580 1 0.386332950 0.613667000 0.386332880 1 0.126797580 0.873202490 0.375573100 1 0.000000170 0.500000090 0.499999980 2 0.250398590 0.749601600 0.501871410 2 0.000405550 0.750057680 0.750057700 2 0.250398600 0.501871660 0.749601460 2 0.125495320 0.624695410 0.624695320 1 0.375304650 0.874504950 0.624695390 1 0.375304610 0.624695450 0.874504840 1 0.125235610 0.874764490 0.874764450 1 0.500000020 0.500000060 0.000000220 2 0.750057660 0.750057680 0.000405310 2 0.501871580 0.749601530 0.250398640 2 0.749601530 0.501871630 0.250398650 2 0.624695300 0.624695360 0.125495360 1 0.874764490 0.874764470 0.125235680 1 0.874504930 0.624695490 0.375304620 1 0.624695420 0.874504880 0.375304650 1 0.749601460 0.749601470 0.498128710 2 0.498128440 0.749601440 0.749601350 2 0.749601460 0.498128460 0.749601400 2 0.613666740 0.613666760 0.613666770 1 0.873202480 0.873202430 0.624427070 1 0.873202420 0.624426950 0.873202370 1 0.624426840 0.873202370 0.873202360 1 0.499999920 0.499999880 0.499999900 3 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack # k points 2 0 0 0.000 0 2 0 0.000 0 0 2 0.000 %endblock kgrid_Monkhorst_Pack %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.653 2.243 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.574 2.215 1.000 1.000 Zn 2 # Species label, number of l-shells n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.847 5.072 1.000 1.000 n=3 2 2 # n, l, Nzeta 3.665 1.547 1.000 1.000 Al 2 n=3 0 2 5.81289 3.04130 1.00000 1.00000 n=3 1 2 P 1 6.44483 5.01313 1.00000 1.00000 %endblock PAO.Basis MeshCutoff 250.0 Ry MaxSCFIterations 300 DM.Tolerance 5.d-4 DM.NumberPulay 10 DM.MixingWeight 0.01 Diag.DivideAndConquer .false. SolutionMethod diagon XC.authors PBE # Echange-correlation XC.functional GGA ################################################### # Simulation Type MD.TypeOfRun CG MD.NumCGsteps 1000 MD.MaxCGDispl 0.1 Ang MD.MaxForceTol 0.04 eV/Ang MD.MaxStressTol 0.001000 GPa MD.VariableCell .false. SlabDipoleCorrection .true. ######################################### # PRINT OUTPUT DATA ######################################### LongOutput .true. WriteKpoints .true. WriteCoorXmol .true. WriteCoorStep .true. WriteCoorCerius .true. DM.UseSaveDM .true. WriteDenchar .true. COOP.Write .true. ######################################### # PRINT PROPERTIES ######################################### SaveRho .true. SaveDeltaRho .true. SaveTotalPotential .true. SaveElectrostaticPotential .true. SaveIonicCharge .true. SaveTotalCharge .true. ######################################### # PRINT CHARGES ######################################### WriteMullikenPop = 1 WriteHirshfeldPop .true. WriteVoronoiPop .true. Save-Bader-Charge .true. ######################################### # PDOS data ######################################### %block ProjectedDensityOfStates -15.00 10.00 0.1 500 eV %endblock ProjectedDensityOfStates ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: reinit: ----------------------------------------------------------------------- reinit: System Label: Al-subs-nuexp-zincblende222 reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: O Atomic number: 8 Species number: 2 Label: Zn Atomic number: 30 Species number: 3 Label: Al Atomic number: 13 Ground state valence configuration: 2s02 2p04 Reading pseudopotential information in formatted form from O.psf Valence configuration for pseudopotential generation: 2s( 2.00) rc: 1.14 2p( 4.00) rc: 1.14 3d( 0.00) rc: 1.14 4f( 0.00) rc: 1.14 Ground state valence configuration: 4s02 3d10 Reading pseudopotential information in formatted form from Zn.psf Valence configuration for pseudopotential generation: 4s( 2.00) rc: 2.14 4p( 0.00) rc: 2.14 3d(10.00) rc: 2.14 4f( 0.00) rc: 2.14 Ground state valence configuration: 3s02 3p01 Reading pseudopotential information in formatted form from Al.psf Pseudopotential generated from a relativistic atomic calculation There are spin-orbit pseudopotentials available Spin-orbit interaction is not included in this calculation Valence configuration for pseudopotential generation: 3s( 2.00) rc: 2.28 3p( 1.00) rc: 2.28 3d( 0.00) rc: 2.28 4f( 0.00) rc: 2.28 For O, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. For Zn, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. Warning: Empty PAO shell. l = 1 Will have a KB projector anyway... For Al, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. =============================================================================== O Z= 8 Mass= 16.000 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=2 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 3.6530 2.2430 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=2 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 4.5740 2.2150 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for O (Z = 8) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Total valence charge: 6.00000 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 1.1564 V l=1 = -2*Zval/r beyond r= 1.1564 V l=2 = -2*Zval/r beyond r= 1.1564 V l=3 = -2*Zval/r beyond r= 1.1564 All V_l potentials equal beyond r= 1.1278 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.1564 VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 atom: Maximum radius for r*vlocal+2*Zval: 1.18566 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.343567 el= -1.757700 Ekb= 9.104731 kbcos= 0.329213 l= 1 rc= 1.343567 el= -0.664258 Ekb= -7.968978 kbcos= -0.392603 l= 2 rc= 1.541657 el= 0.002031 Ekb= -1.948684 kbcos= -0.003496 l= 3 rc= 1.641105 el= 0.003153 Ekb= -0.751098 kbcos= -0.000354 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 2s izeta = 1 lambda = 1.000000 rc = 3.652725 energy = -1.750303 kinetic = 1.589425 potential(screened) = -3.339728 potential(ionic) = -11.268746 izeta = 2 rmatch = 2.271458 splitnorm = 0.234409 energy = -1.302127 kinetic = 2.819214 potential(screened) = -4.121341 potential(ionic) = -12.815617 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 2p izeta = 1 lambda = 1.000000 rc = 4.574469 energy = -0.657900 kinetic = 4.835051 potential(screened) = -5.492951 potential(ionic) = -13.175958 izeta = 2 rmatch = 2.215368 splitnorm = 0.252799 energy = -0.122017 kinetic = 8.596159 potential(screened) = -8.718177 potential(ionic) = -17.641848 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 2p izeta = 1 rc = 4.574469 energy = 2.147042 kinetic = 4.241155 potential(screened) = -2.094113 potential(ionic) = -8.132864 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 2s( 2.00) 2p( 4.00) Vna: chval, zval: 6.00000 6.00000 Vna: Cut-off radius for the neutral-atom potential: 4.574469 atom: _________________________________________________________________________ =============================================================================== Zn Z= 30 Mass= 65.390 Charge= 0.17977+309 Lmxo=2 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=4 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 6.8470 5.0720 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 L=2 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 3.6650 1.5470 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for Zn (Z = 30) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Total valence charge: 12.00000 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 3.0764 V l=1 = -2*Zval/r beyond r= 3.0764 V l=2 = -2*Zval/r beyond r= 3.0764 V l=3 = -2*Zval/r beyond r= 3.0764 All V_l potentials equal beyond r= 2.1144 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 3.0764 Using large-core scheme for Vlocal atom: Estimated core radius 3.07645 atom: Including non-local core corrections could be a good idea atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.35777 atom: Maximum radius for r*vlocal+2*Zval: 3.11515 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 2.195182 el= -0.428170 Ekb= 3.641528 kbcos= 0.209834 l= 1 rc= 2.195182 el= -0.085221 Ekb= 1.185033 kbcos= 0.193783 l= 2 rc= 2.167912 el= -0.776629 Ekb=-16.402020 kbcos= -0.773612 l= 3 rc= 2.195182 el= 0.003130 Ekb= -1.611899 kbcos= -0.007520 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 4s izeta = 1 lambda = 1.000000 rc = 6.846865 energy = -0.421513 kinetic = 0.364327 potential(screened) = -0.785840 potential(ionic) = -10.198130 izeta = 2 rmatch = 5.072261 splitnorm = 0.250691 energy = -0.300715 kinetic = 0.698757 potential(screened) = -0.999473 potential(ionic) = -11.519293 SPLIT: Orbitals with angular momentum L= 2 SPLIT: Basis orbitals for state 3d izeta = 1 lambda = 1.000000 rc = 3.664824 energy = -0.769709 kinetic = 11.344692 potential(screened) = -12.114401 potential(ionic) = -29.325261 izeta = 2 rmatch = 1.566353 splitnorm = 0.239282 energy = 0.782278 kinetic = 17.889091 potential(screened) = -17.106813 potential(ionic) = -35.977884 POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 4s izeta = 1 rc = 6.846865 energy = -0.028511 kinetic = 0.688555 potential(screened) = -0.717066 potential(ionic) = -9.212158 atom: Total number of Sankey-type orbitals: 15 atm_pop: Valence configuration (for local Pseudopot. screening): 4s( 2.00) 4p( 0.00) 3d(10.00) Vna: chval, zval: 12.00000 12.00000 Vna: Cut-off radius for the neutral-atom potential: 6.846865 atom: _________________________________________________________________________ =============================================================================== Al Z= 13 Mass= 26.980 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 5.8129 3.0413 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 6.4448 5.0131 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for Al (Z = 13) read_vps: Pseudopotential generation method: read_vps: ATM 3.2.2 Troullier-Martins Total valence charge: 3.00000 read_vps: Pseudopotential includes a core correction: read_vps: Pseudo-core for xc-correction xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 2.4534 V l=1 = -2*Zval/r beyond r= 2.4229 V l=2 = -2*Zval/r beyond r= 2.4229 V l=3 = -2*Zval/r beyond r= 2.4229 All V_l potentials equal beyond r= 2.2478 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 2.4534 VLOCAL1: 99.0% of the norm of Vloc inside 8.591 Ry VLOCAL1: 99.9% of the norm of Vloc inside 19.579 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.67776 atom: Maximum radius for r*vlocal+2*Zval: 2.30474 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 2.677757 el= -0.569464 Ekb= 3.981824 kbcos= 0.292046 l= 1 rc= 2.745549 el= -0.199425 Ekb= 1.608990 kbcos= 0.255417 l= 2 rc= 2.886326 el= 0.001961 Ekb= -1.154048 kbcos= -0.055097 l= 3 rc= 3.111140 el= 0.003052 Ekb= -0.339449 kbcos= -0.007888 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 3s izeta = 1 lambda = 1.000000 rc = 5.812541 energy = -0.554173 kinetic = 0.409002 potential(screened) = -0.963175 potential(ionic) = -2.405428 izeta = 2 rmatch = 3.034321 splitnorm = 0.891294 energy = 3.817364 kinetic = 4.676562 potential(screened) = -0.859199 potential(ionic) = -2.231100 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 3p izeta = 1 lambda = 1.000000 rc = 6.423871 energy = -0.162864 kinetic = 0.675764 potential(screened) = -0.838628 potential(ionic) = -2.200402 izeta = 2 rmatch = 5.002874 splitnorm = 0.266355 energy = -0.011336 kinetic = 1.103145 potential(screened) = -1.114481 potential(ionic) = -2.589707 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 3p izeta = 1 rc = 6.423871 energy = 0.396031 kinetic = 1.061177 potential(screened) = -0.665146 potential(ionic) = -1.955564 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 3s( 2.00) 3p( 1.00) Vna: chval, zval: 3.00000 3.00000 Vna: Cut-off radius for the neutral-atom potential: 6.423871 comcore: Pseudo-core radius Rcore= 3.395648 atom: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- PAO.BasisType split %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 30 Zn # Species index, atomic number, species label 3 13 Al # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.653 2.271 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.574 2.215 1.000 1.000 Zn 2 # Species label, number of l-shells n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.847 5.072 1.000 1.000 n=3 2 2 # n, l, Nzeta 3.665 1.566 1.000 1.000 Al 2 # Species label, number of l-shells n=3 0 2 # n, l, Nzeta 5.813 3.034 1.000 1.000 n=3 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.424 5.003 1.000 1.000 %endblock PAO.Basis prinput: ---------------------------------------------------------------------- coor: Atomic-coordinates input format = Fractional siesta: Atomic coordinates (Bohr) and species siesta: 0.00000 0.00000 0.00001 2 1 siesta: 4.47203 4.34177 0.00703 2 2 siesta: 0.00725 4.34177 4.34177 2 3 siesta: 4.47203 0.00704 4.34177 2 4 siesta: 2.24075 2.17548 2.17548 1 5 siesta: 6.71504 6.51945 2.17999 1 6 siesta: 6.71504 2.17999 6.51945 1 7 siesta: 2.24539 6.51945 6.51945 1 8 siesta: -0.00000 -0.00000 8.68555 2 9 siesta: 4.48019 4.34970 8.65304 2 10 siesta: -0.00725 4.34177 13.02933 2 11 siesta: 4.47203 -0.00704 13.02933 2 12 siesta: 2.26869 2.20261 10.84698 1 13 siesta: 6.91236 6.71103 10.66007 1 14 siesta: 6.71985 2.20261 15.16849 1 15 siesta: 2.26869 6.52412 15.16849 1 16 siesta: 8.94612 -0.00000 -0.00000 2 17 siesta: 13.42021 4.34177 -0.00704 2 18 siesta: 8.91263 4.34970 4.34970 2 19 siesta: 13.42021 -0.00704 4.34177 2 20 siesta: 11.17238 2.20261 2.20261 1 21 siesta: 15.62355 6.52413 2.20261 1 22 siesta: 15.62355 2.20261 6.52412 1 23 siesta: 10.97987 6.71103 6.71103 1 24 siesta: 8.94612 0.00000 8.68555 2 25 siesta: 13.41205 4.34970 8.71806 2 26 siesta: 8.97961 4.34970 13.02140 2 27 siesta: 13.42021 0.00704 13.02933 2 28 siesta: 11.17720 2.17999 10.85165 1 29 siesta: 15.64685 6.51945 10.85165 1 30 siesta: 15.65149 2.17548 15.19562 1 31 siesta: 11.17720 6.51945 15.19111 1 32 siesta: -0.00000 8.68555 -0.00000 2 33 siesta: 4.47203 13.02933 -0.00704 2 34 siesta: -0.00725 13.02933 4.34177 2 35 siesta: 4.48019 8.65304 4.34970 2 36 siesta: 2.26869 10.84697 2.20261 1 37 siesta: 6.71985 15.16849 2.20261 1 38 siesta: 6.91236 10.66007 6.71103 1 39 siesta: 2.26869 15.16849 6.52412 1 40 siesta: 0.00000 8.68555 8.68555 2 41 siesta: 4.48019 13.02141 8.71806 2 42 siesta: 0.00726 13.02933 13.02933 2 43 siesta: 4.48019 8.71806 13.02140 2 44 siesta: 2.24539 10.85165 10.85165 1 45 siesta: 6.71504 15.19112 10.85165 1 46 siesta: 6.71504 10.85165 15.19111 1 47 siesta: 2.24075 15.19562 15.19562 1 48 siesta: 8.94612 8.68555 0.00000 2 49 siesta: 13.42021 13.02933 0.00704 2 50 siesta: 8.97960 13.02141 4.34970 2 51 siesta: 13.41205 8.71806 4.34970 2 52 siesta: 11.17720 10.85165 2.17999 1 53 siesta: 15.65149 15.19562 2.17548 1 54 siesta: 15.64685 10.85165 6.51946 1 55 siesta: 11.17720 15.19111 6.51946 1 56 siesta: 13.41205 13.02140 8.65304 2 57 siesta: 8.91263 13.02140 13.02140 2 58 siesta: 13.41205 8.65304 13.02140 2 59 siesta: 10.97987 10.66007 10.66007 1 60 siesta: 15.62354 15.16849 10.84699 1 61 siesta: 15.62354 10.84698 15.16849 1 62 siesta: 11.17239 15.16849 15.16849 1 63 siesta: 8.94612 8.68555 8.68555 3 64 siesta: System type = bulk initatomlists: Number of atoms, orbitals, and projectors: 64 894 1024 siesta: ******************** Simulation parameters **************************** siesta: siesta: The following are some of the parameters of the simulation. siesta: A complete list of the parameters used, including default values, siesta: can be found in file out.fdf siesta: redata: Non-Collinear-spin run = F redata: SpinPolarized (Up/Down) run = F redata: Number of spin components = 1 redata: Long output = T redata: Number of Atomic Species = 3 redata: Charge density info will appear in .RHO file redata: Write Mulliken Pop. = Atomic and Orbital charges redata: Mesh Cutoff = 250.0000 Ry redata: Net charge of the system = 0.0000 |e| redata: Max. number of SCF Iter = 300 redata: Performing Pulay mixing using = 10 iterations redata: Mix DM in first SCF step ? = F redata: Write Pulay info on disk? = F redata: Discard 1st Pulay DM after kick = F redata: New DM Mixing Weight = 0.0100 redata: New DM Occupancy tolerance = 0.000000000001 redata: No kicks to SCF redata: DM Mixing Weight for Kicks = 0.5000 redata: DM Tolerance for SCF = 0.000500 redata: Require Energy convergence for SCF = F redata: DM Energy tolerance for SCF = 0.000100 eV redata: Require Harris convergence for SCF = F redata: DM Harris energy tolerance for SCF = 0.000100 eV redata: Using Saved Data (generic) = F redata: Use continuation files for DM = T redata: Neglect nonoverlap interactions = F redata: Method of Calculation = Diagonalization redata: Divide and Conquer = F redata: Electronic Temperature = 0.0019 Ry redata: Fix the spin of the system = F redata: Dynamics option = CG coord. optimization redata: Variable cell = F redata: Use continuation files for CG = F redata: Max atomic displ per move = 0.1890 Bohr redata: Maximum number of CG moves = 1000 redata: Force tolerance = 0.0016 Ry/Bohr redata: *********************************************************************** Total number of electrons: 567.000000 Total ionic charge: 567.000000 * ProcessorY, Blocksize: 3 24 k-point displ. along 1 input, could be: 0.00 0.50 k-point displ. along 2 input, could be: 0.00 0.50 k-point displ. along 3 input, could be: 0.00 0.50 Kpoints in: 8 . Kpoints trimmed: 8 siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 0.000000 0.000000 0.000000 0.125000 siesta: 2 0.175584 0.000000 0.000000 0.125000 siesta: 3 0.000000 0.180852 0.000000 0.125000 siesta: 4 0.175584 0.180852 0.000000 0.125000 siesta: 5 0.000000 0.000000 0.180852 0.125000 siesta: 6 0.175584 0.000000 0.180852 0.125000 siesta: 7 0.000000 0.180852 0.180852 0.125000 siesta: 8 0.175584 0.180852 0.180852 0.125000 siesta: k-grid: Number of k-points = 8 siesta: k-grid: Cutoff (effective) = 9.192 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 2 0 0 0.000 siesta: k-grid: 0 2 0 0.000 siesta: k-grid: 0 0 2 0.000 Naive supercell factors: 3 3 3 superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 * Maximum dynamic memory allocated = 3 MB siesta: ============================== Begin CG move = 0 ============================== outcoor: Atomic coordinates (fractional): 0.00000013 0.00000016 0.00000029 2 1 Zn 0.24994236 0.24994233 0.00040494 2 2 Zn 0.00040518 0.24994233 0.24994231 2 3 Zn 0.24994235 0.00040507 0.24994235 2 4 Zn 0.12523578 0.12523566 0.12523575 1 5 O 0.37530456 0.37530449 0.12549509 1 6 O 0.37530455 0.12549508 0.37530452 1 7 O 0.12549503 0.37530457 0.37530457 1 8 O -0.00000012 -0.00000017 0.50000009 2 9 Zn 0.25039853 0.25039852 0.49812856 2 10 Zn -0.00040515 0.24994234 0.75005765 2 11 Zn 0.24994234 -0.00040523 0.75005767 2 12 Zn 0.12679758 0.12679754 0.62442658 1 13 O 0.38633296 0.38633284 0.61366697 1 14 O 0.37557363 0.12679747 0.87320256 1 15 O 0.12679748 0.37557342 0.87320239 1 16 O 0.50000001 -0.00000016 -0.00000013 2 17 Zn 0.75005767 0.24994238 -0.00040499 2 18 Zn 0.49812839 0.25039854 0.25039852 2 19 Zn 0.75005762 -0.00040524 0.24994233 2 20 Zn 0.62442605 0.12679744 0.12679751 1 21 O 0.87320256 0.37557364 0.12679748 1 22 O 0.87320254 0.12679752 0.37557308 1 23 O 0.61366699 0.38633285 0.38633285 1 24 O 0.50000008 0.00000021 0.49999994 2 25 Zn 0.74960158 0.25039858 0.50187143 2 26 Zn 0.50187166 0.25039858 0.74960147 2 27 Zn 0.75005769 0.00040553 0.75005771 2 28 Zn 0.62469542 0.12549530 0.62469536 1 29 O 0.87450495 0.37530459 0.62469545 1 30 O 0.87476454 0.12523566 0.87476442 1 31 O 0.62469546 0.37530455 0.87450486 1 32 O -0.00000009 0.50000008 -0.00000011 2 33 Zn 0.24994237 0.75005765 -0.00040503 2 34 Zn -0.00040523 0.75005763 0.24994233 2 35 Zn 0.25039851 0.49812840 0.25039852 2 36 Zn 0.12679749 0.62442619 0.12679758 1 37 O 0.37557344 0.87320262 0.12679758 1 38 O 0.38633295 0.61366700 0.38633288 1 39 O 0.12679758 0.87320249 0.37557310 1 40 O 0.00000017 0.50000009 0.49999998 2 41 Zn 0.25039859 0.74960160 0.50187141 2 42 Zn 0.00040555 0.75005768 0.75005770 2 43 Zn 0.25039860 0.50187166 0.74960146 2 44 Zn 0.12549532 0.62469541 0.62469532 1 45 O 0.37530465 0.87450495 0.62469539 1 46 O 0.37530461 0.62469545 0.87450484 1 47 O 0.12523561 0.87476449 0.87476445 1 48 O 0.50000002 0.50000006 0.00000022 2 49 Zn 0.75005766 0.75005768 0.00040531 2 50 Zn 0.50187158 0.74960153 0.25039864 2 51 Zn 0.74960153 0.50187163 0.25039865 2 52 Zn 0.62469530 0.62469536 0.12549536 1 53 O 0.87476449 0.87476447 0.12523568 1 54 O 0.87450493 0.62469549 0.37530462 1 55 O 0.62469542 0.87450488 0.37530465 1 56 O 0.74960146 0.74960147 0.49812871 2 57 Zn 0.49812844 0.74960144 0.74960135 2 58 Zn 0.74960146 0.49812846 0.74960140 2 59 Zn 0.61366674 0.61366676 0.61366677 1 60 O 0.87320248 0.87320243 0.62442707 1 61 O 0.87320242 0.62442695 0.87320237 1 62 O 0.62442684 0.87320237 0.87320236 1 63 O 0.49999992 0.49999988 0.49999990 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 1 Initializing Density Matrix... InitMesh: MESH = 96 x 90 x 90 = 777600 InitMesh: Mesh cutoff (required, used) = 250.000 264.929 Ry efield: SlabDipoleCorrection = .true. in input file efield: A dipole layer will be introduced in the vacuum efield: region to compensate the system dipole Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e * Maximum dynamic memory allocated = 76 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -6174.194161 siesta: Eions = 70769.615775 siesta: Ena = 5953.680636 siesta: Ekin = 57982.740268 siesta: Enl = -43147.932153 siesta: DEna = -0.001517 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -10050.700440 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -60096.885763 siesta: Etot = -60031.828980 siesta: FreeEng = -60031.828980 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60096.8858 -60031.8290 -60031.8290 1.8589 -4.2571 timer: Routine,Calls,Time,% = IterSCF 1 350.355 86.81 elaps: Routine,Calls,Wall,% = IterSCF 1 30.166 86.96 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60231.4879 -59972.3953 -59972.4187 0.7907 -0.5666 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60064.9121 -60033.1534 -60033.1666 0.7504 -2.8848 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60061.9756 -60034.5932 -60034.6122 0.8276 -2.9810 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60058.6021 -60035.6465 -60035.6660 0.2645 -3.8635 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60054.1076 -60035.8840 -60035.9052 0.1837 -3.6408 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 7 -60053.7080 -60036.6852 -60036.7065 0.1545 -3.5968 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 8 -60053.3311 -60042.8941 -60042.9155 0.0682 -3.5284 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 9 -60053.3038 -60043.5955 -60043.6173 0.0639 -3.5229 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 10 -60053.1694 -60048.4797 -60048.5015 0.0126 -3.4632 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 11 -60053.1694 -60048.5519 -60048.5733 0.0123 -3.4632 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 12 -60053.1690 -60051.5105 -60051.5319 0.0042 -3.4638 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 13 -60053.1685 -60052.7495 -60052.7709 0.0010 -3.4636 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 14 -60053.1681 -60052.9141 -60052.9355 0.0011 -3.4640 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 15 -60053.1680 -60053.0380 -60053.0595 0.0006 -3.4640 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 16 -60053.1683 -60053.1363 -60053.1577 0.0004 -3.4637 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1510 siesta: E_KS - E_eggbox = -60053.1510 siesta: Atomic forces (eV/Ang): 1 0.000011 0.000020 0.000029 2 -0.000549 0.005266 -0.017931 3 -0.039023 0.007253 0.007236 4 -0.000542 -0.017908 0.005265 5 -0.016736 0.021768 0.021745 6 0.025465 0.005066 0.029114 7 0.025470 0.029130 0.005077 8 0.005810 -0.010936 -0.010920 9 -0.000008 -0.000013 0.000002 10 0.060141 -0.007598 -0.091243 11 0.039044 0.007242 -0.007243 12 -0.000542 0.017907 -0.005265 13 -0.003683 0.007863 -0.002959 14 0.112496 0.033678 -0.033640 15 0.037191 0.010459 -0.010460 16 -0.003663 0.002906 -0.007856 17 -0.000000 -0.000030 -0.000015 18 0.000542 0.005250 0.017936 19 0.030617 -0.030832 -0.030823 20 0.000525 0.017909 0.005254 21 -0.037179 0.010450 0.010436 22 0.003656 0.002872 0.007879 23 0.003647 0.007853 0.002927 24 -0.112502 0.033685 0.033675 25 0.000001 0.000017 -0.000006 26 -0.060123 -0.007601 0.091225 27 -0.030642 -0.030834 0.030834 28 0.000549 -0.017877 -0.005265 29 -0.025460 0.029097 -0.005095 30 -0.005809 -0.010921 0.010896 31 0.016711 0.021771 -0.021740 32 -0.025464 0.005080 -0.029084 33 -0.000011 0.000009 -0.000025 34 -0.000553 -0.005265 0.017932 35 0.039044 -0.007244 0.007229 36 0.060141 -0.091249 -0.007592 37 -0.003695 -0.002889 0.007857 38 0.037190 -0.010390 0.010433 39 0.112503 -0.033643 0.033670 40 -0.003673 -0.007867 0.002931 41 0.000012 0.000007 0.000002 42 0.060152 0.007599 0.091223 43 -0.039008 -0.007245 -0.007239 44 0.060153 0.091237 0.007599 45 0.005817 0.010931 0.010933 46 0.025474 -0.029122 -0.005088 47 0.025479 -0.005084 -0.029100 48 -0.016699 -0.021757 -0.021742 49 -0.000000 -0.000005 0.000015 50 0.000549 -0.005269 -0.017895 51 -0.030644 0.030832 -0.030835 52 -0.060134 0.091238 -0.007602 53 -0.025466 -0.005082 0.029083 54 0.016717 -0.021757 0.021772 55 -0.005813 0.010914 -0.010897 56 -0.025450 -0.029115 0.005078 57 -0.060137 0.007602 -0.091213 58 0.030645 0.030839 0.030835 59 -0.060142 -0.091229 0.007605 60 -0.112494 -0.033662 -0.033659 61 0.003654 -0.007860 -0.002942 62 0.003675 -0.002915 -0.007870 63 -0.037221 -0.010450 -0.010456 64 -0.000012 -0.000017 -0.000023 ---------------------------------------- Tot 0.000002 0.000082 0.000003 ---------------------------------------- Max 0.112503 Res 0.032402 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.112503 constrained Stress-tensor-Voigt (kbar): -34.29 -44.21 -44.21 -0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60032.7461 Target enthalpy (eV/cell) -60053.1724 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.806 1.858 -0.043 1.755 1.755 1.747 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 6 6.809 1.856 -0.042 1.758 1.755 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 7 6.809 1.856 -0.042 1.755 1.758 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 8 6.809 1.856 -0.042 1.758 1.758 1.747 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 13 6.801 1.858 -0.041 1.751 1.757 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.784 1.821 -0.027 1.748 1.748 1.743 -0.092 -0.092 -0.092 0.005 0.005 0.006 0.005 0.006 15 6.801 1.858 -0.041 1.751 1.751 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.801 1.858 -0.041 1.757 1.751 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 21 6.801 1.858 -0.041 1.751 1.751 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.801 1.858 -0.041 1.757 1.751 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 23 6.801 1.858 -0.041 1.751 1.757 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.784 1.821 -0.027 1.748 1.748 1.743 -0.092 -0.092 -0.092 0.005 0.005 0.006 0.005 0.006 29 6.809 1.856 -0.042 1.755 1.758 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 30 6.809 1.856 -0.042 1.758 1.758 1.747 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 31 6.806 1.858 -0.043 1.755 1.755 1.747 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 32 6.809 1.856 -0.042 1.758 1.755 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 37 6.801 1.858 -0.041 1.757 1.751 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 38 6.801 1.858 -0.041 1.751 1.751 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.784 1.821 -0.027 1.748 1.748 1.743 -0.092 -0.092 -0.092 0.005 0.005 0.006 0.005 0.006 40 6.801 1.858 -0.041 1.751 1.757 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.809 1.856 -0.042 1.758 1.758 1.747 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 46 6.809 1.856 -0.042 1.755 1.758 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 47 6.809 1.856 -0.042 1.758 1.755 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 48 6.806 1.858 -0.043 1.755 1.755 1.747 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 53 6.809 1.856 -0.042 1.758 1.755 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 54 6.806 1.858 -0.043 1.755 1.755 1.747 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 55 6.809 1.856 -0.042 1.758 1.758 1.747 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 56 6.809 1.856 -0.042 1.755 1.758 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 60 6.784 1.821 -0.027 1.748 1.748 1.743 -0.092 -0.092 -0.092 0.005 0.005 0.006 0.005 0.006 61 6.801 1.858 -0.041 1.751 1.757 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.801 1.858 -0.041 1.757 1.751 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 63 6.801 1.858 -0.041 1.751 1.751 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.205 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.227 0.232 2 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 3 11.206 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 9 11.214 0.417 0.196 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.228 0.224 0.233 10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.005 0.006 0.005 0.225 0.222 0.230 11 11.206 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 17 11.214 0.416 0.197 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.228 0.229 18 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 19 11.191 0.387 0.216 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 25 11.198 0.393 0.206 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.226 0.231 26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.005 0.006 0.005 0.225 0.222 0.230 27 11.191 0.387 0.216 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 33 11.214 0.417 0.196 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.224 0.228 0.233 34 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 35 11.206 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.197 0.393 0.206 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.226 0.226 0.233 42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.005 0.006 0.005 0.225 0.222 0.230 43 11.206 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.198 0.393 0.206 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.226 0.229 0.231 50 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 51 11.191 0.387 0.216 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.005 0.006 0.005 0.225 0.222 0.230 58 11.191 0.387 0.216 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.107 0.516 0.031 0.203 0.203 0.211 0.098 0.098 0.098 0.134 0.130 0.124 0.134 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 87 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.00000039 0.00000064 0.00000098 2 1 Zn 0.24992946 0.25006993 -0.00002953 2 2 Zn -0.00051281 0.25011806 0.25011764 2 3 Zn 0.24992960 -0.00002883 0.25006991 2 4 Zn 0.12484209 0.12576308 0.12576264 1 5 O 0.37590361 0.37542725 0.12620051 1 6 O 0.37590372 0.12620090 0.37542754 1 7 O 0.12563170 0.37503958 0.37503997 1 8 O -0.00000031 -0.00000048 0.50000014 2 9 Zn 0.25181330 0.25021442 0.49591775 2 10 Zn 0.00051332 0.25011781 0.74988216 2 11 Zn 0.24992960 0.00002864 0.74993009 2 12 Zn 0.12671095 0.12698806 0.62435489 1 13 O 0.38897933 0.38714886 0.61285187 1 14 O 0.37644852 0.12705089 0.87294911 1 15 O 0.12671131 0.37564383 0.87301205 1 16 O 0.50000001 -0.00000089 -0.00000051 2 17 Zn 0.75007041 0.25006959 0.00002960 2 18 Zn 0.49884862 0.24965150 0.24965169 2 19 Zn 0.75006996 0.00002868 0.25006962 2 20 Zn 0.62355145 0.12705065 0.12705038 1 21 O 0.87328856 0.37564323 0.12698839 1 22 O 0.87328833 0.12698780 0.37564400 1 23 O 0.61102048 0.38714902 0.38714878 1 24 O 0.50000010 0.00000061 0.49999979 2 25 Zn 0.74818725 0.25021440 0.50408179 2 26 Zn 0.50115083 0.24965148 0.75034856 2 27 Zn 0.75007060 -0.00002763 0.74993015 2 28 Zn 0.62409649 0.12620031 0.62457192 1 29 O 0.87436830 0.37503998 0.62495947 1 30 O 0.87515765 0.12576317 0.87423766 1 31 O 0.62409645 0.37542764 0.87380017 1 32 O -0.00000036 0.50000030 -0.00000071 2 33 Zn 0.24992935 0.74993009 0.00002945 2 34 Zn 0.00051324 0.74988211 0.25011749 2 35 Zn 0.25181327 0.49591744 0.25021456 2 36 Zn 0.12671058 0.62435619 0.12698796 1 37 O 0.37644830 0.87295087 0.12705037 1 38 O 0.38897947 0.61285184 0.38714869 1 39 O 0.12671117 0.87301188 0.37564412 1 40 O 0.00000046 0.50000025 0.50000003 2 41 Zn 0.25181360 0.74978571 0.50408173 2 42 Zn -0.00051207 0.74988214 0.74988230 2 43 Zn 0.25181365 0.50408230 0.74978558 2 44 Zn 0.12563215 0.62496026 0.62496022 1 45 O 0.37590389 0.87379933 0.62457210 1 46 O 0.37590397 0.62457227 0.87379976 1 47 O 0.12484279 0.87423731 0.87423766 1 48 O 0.50000001 0.49999995 0.00000058 2 49 Zn 0.75007056 0.74993000 -0.00002829 2 50 Zn 0.50115070 0.75034857 0.24965151 2 51 Zn 0.74818693 0.50408231 0.25021447 2 52 Zn 0.62409624 0.62457223 0.12620004 1 53 O 0.87515774 0.87423730 0.12576321 1 54 O 0.87436819 0.62495993 0.37504058 1 55 O 0.62409673 0.87379943 0.37542769 1 56 O 0.74818680 0.74978566 0.49591863 2 57 Zn 0.49884932 0.75034865 0.75034848 2 58 Zn 0.74818666 0.49591799 0.74978567 2 59 Zn 0.61102042 0.61285114 0.61285123 1 60 O 0.87328844 0.87301199 0.62435578 1 61 O 0.87328887 0.62435632 0.87301169 1 62 O 0.62355125 0.87294917 0.87294900 1 63 O 0.49999964 0.49999947 0.49999935 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 2 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.1689 -60053.2235 -60053.2449 0.0357 -3.4717 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.1963 -60053.1226 -60053.1418 0.0226 -3.4624 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1524 -60053.1813 -60053.2029 0.0065 -3.4655 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1525 -60053.1735 -60053.1945 0.0055 -3.4654 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.1506 -60053.1478 -60053.1689 0.0031 -3.4675 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.1489 -60053.1448 -60053.1653 0.0025 -3.4672 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 7 -60053.1487 -60053.1447 -60053.1652 0.0010 -3.4676 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 8 -60053.1486 -60053.1466 -60053.1670 0.0005 -3.4675 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1466 siesta: Atomic forces (eV/Ang): 1 -0.000004 0.000130 0.000164 2 -0.016362 0.002256 -0.011759 3 -0.066659 -0.008993 -0.008888 4 -0.016414 -0.011670 0.002305 5 0.059592 -0.030376 -0.030334 6 0.051818 -0.096921 -0.168630 7 0.051841 -0.168685 -0.096925 8 -0.026938 0.029890 0.029857 9 -0.000050 -0.000034 -0.000027 10 0.001064 0.120772 0.193644 11 0.066631 -0.008939 0.008904 12 -0.016376 0.011716 -0.002325 13 0.118098 0.034644 -0.091913 14 -0.304745 -0.193627 0.193535 15 -0.104005 -0.080170 0.080131 16 0.118100 0.091977 -0.034661 17 0.000023 -0.000095 -0.000167 18 0.016352 0.002313 0.011773 19 0.011878 0.198145 0.198114 20 0.016343 0.011713 0.002315 21 0.103929 -0.080141 -0.080072 22 -0.118080 0.092045 0.034586 23 -0.118070 0.034658 0.091879 24 0.304746 -0.193681 -0.193666 25 0.000014 0.000007 -0.000032 26 -0.001058 0.120773 -0.193599 27 -0.011772 0.198185 -0.198169 28 0.016150 -0.012023 -0.002432 29 -0.051909 -0.168563 0.096984 30 0.026952 0.029864 -0.029779 31 -0.059529 -0.030384 0.030473 32 -0.051862 -0.096957 0.168539 33 -0.000058 -0.000017 -0.000036 34 -0.016345 -0.002292 0.011768 35 0.066601 0.008937 -0.008840 36 0.001028 0.193663 0.120739 37 0.118173 -0.092035 0.034649 38 -0.103960 0.079943 -0.080050 39 -0.304761 0.193557 -0.193637 40 0.118138 -0.034644 0.091886 41 0.000031 0.000024 0.000008 42 0.001067 -0.120769 -0.193579 43 -0.066615 0.008980 0.008919 44 0.001078 -0.193623 -0.120748 45 -0.026936 -0.029898 -0.029912 46 0.051866 0.168700 0.096954 47 0.051847 0.096968 0.168636 48 0.059533 0.030371 0.030487 49 -0.000012 -0.000033 0.000022 50 0.016142 -0.002399 -0.012083 51 -0.011835 -0.198108 0.198134 52 -0.001043 -0.193608 0.120774 53 -0.051883 0.096976 -0.168534 54 -0.059536 0.030399 -0.030429 55 0.026956 -0.029824 0.029799 56 -0.051935 0.168635 -0.096955 57 -0.001092 -0.120804 0.193559 58 0.011820 -0.198226 -0.198200 59 -0.001080 0.193563 -0.120802 60 0.304698 0.193584 0.193568 61 -0.118057 -0.034658 -0.091784 62 -0.118105 -0.091903 -0.034639 63 0.104113 0.080134 0.080128 64 0.000028 0.000093 0.000121 ---------------------------------------- Tot -0.000441 -0.000484 -0.000250 ---------------------------------------- Max 0.304761 Res 0.103668 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.304761 constrained Stress-tensor-Voigt (kbar): -36.29 -45.91 -45.91 -0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60031.8450 Target enthalpy (eV/cell) -60053.1671 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.803 1.859 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 6 6.812 1.856 -0.042 1.759 1.756 1.751 -0.102 -0.101 -0.101 0.005 0.006 0.009 0.005 0.009 7 6.812 1.856 -0.042 1.756 1.759 1.751 -0.101 -0.102 -0.101 0.005 0.006 0.009 0.005 0.009 8 6.810 1.856 -0.042 1.760 1.760 1.745 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 13 6.799 1.858 -0.041 1.751 1.755 1.741 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.789 1.820 -0.027 1.750 1.750 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.803 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 16 6.799 1.858 -0.041 1.755 1.751 1.741 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 21 6.803 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 22 6.799 1.858 -0.041 1.755 1.751 1.741 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 23 6.799 1.858 -0.041 1.751 1.755 1.741 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.789 1.820 -0.027 1.750 1.750 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.812 1.856 -0.042 1.756 1.759 1.751 -0.101 -0.102 -0.101 0.005 0.006 0.009 0.005 0.009 30 6.810 1.856 -0.042 1.760 1.760 1.745 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 31 6.803 1.859 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 32 6.812 1.856 -0.042 1.759 1.756 1.751 -0.102 -0.101 -0.101 0.005 0.006 0.009 0.005 0.009 37 6.799 1.858 -0.041 1.755 1.751 1.741 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 38 6.803 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 39 6.789 1.820 -0.027 1.750 1.750 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.799 1.858 -0.041 1.751 1.755 1.741 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.810 1.856 -0.042 1.760 1.760 1.745 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 46 6.812 1.856 -0.042 1.756 1.759 1.751 -0.101 -0.102 -0.101 0.005 0.006 0.009 0.005 0.009 47 6.812 1.856 -0.042 1.759 1.756 1.751 -0.102 -0.101 -0.101 0.005 0.006 0.009 0.005 0.009 48 6.803 1.859 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 53 6.812 1.856 -0.042 1.759 1.756 1.751 -0.102 -0.101 -0.101 0.005 0.006 0.009 0.005 0.009 54 6.803 1.859 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 55 6.810 1.856 -0.042 1.760 1.760 1.745 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 56 6.812 1.856 -0.042 1.756 1.759 1.751 -0.101 -0.102 -0.101 0.005 0.006 0.009 0.005 0.009 60 6.789 1.820 -0.027 1.750 1.750 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.799 1.858 -0.041 1.751 1.755 1.741 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.799 1.858 -0.041 1.755 1.751 1.741 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 63 6.803 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.211 0.410 0.200 1.974 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.227 0.227 0.232 2 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.203 0.398 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 9 11.214 0.418 0.196 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.228 0.224 0.233 10 11.192 0.390 0.214 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.007 0.006 0.225 0.222 0.230 11 11.203 0.398 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 17 11.212 0.413 0.199 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.228 0.229 18 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.185 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 25 11.197 0.391 0.208 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.226 0.230 26 11.192 0.390 0.214 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.007 0.006 0.225 0.222 0.230 27 11.185 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 33 11.214 0.418 0.196 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.224 0.228 0.233 34 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.203 0.398 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.192 0.390 0.214 1.973 1.974 1.981 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.195 0.395 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.225 0.225 0.232 42 11.192 0.390 0.214 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.007 0.006 0.225 0.222 0.230 43 11.203 0.398 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.192 0.390 0.214 1.973 1.974 1.981 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.197 0.391 0.208 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.226 0.228 0.230 50 11.211 0.408 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.185 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.192 0.390 0.214 1.973 1.974 1.981 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.390 0.214 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.007 0.006 0.225 0.222 0.230 58 11.185 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.192 0.390 0.214 1.973 1.974 1.981 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.081 0.485 0.034 0.201 0.201 0.211 0.097 0.097 0.095 0.136 0.132 0.128 0.136 0.130 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 89 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.00000021 0.00000031 0.00000051 2 1 Zn 0.24993830 0.24998245 0.00026834 2 2 Zn 0.00011655 0.24999758 0.24999744 2 3 Zn 0.24993834 0.00026864 0.24998246 2 4 Zn 0.12511200 0.12540149 0.12540141 1 5 O 0.37549291 0.37534309 0.12571689 1 6 O 0.37549294 0.12571700 0.37534320 1 7 O 0.12553800 0.37522125 0.37522138 1 8 O -0.00000018 -0.00000027 0.50000011 2 9 Zn 0.25084336 0.25034064 0.49743344 2 10 Zn -0.00011637 0.24999751 0.75000247 2 11 Zn 0.24993833 -0.00026881 0.75001756 2 12 Zn 0.12677034 0.12685744 0.62440404 1 13 O 0.38716503 0.38658941 0.61341069 1 14 O 0.37584871 0.12687715 0.87312287 1 15 O 0.12677039 0.37559556 0.87314254 1 16 O 0.50000001 -0.00000039 -0.00000025 2 17 Zn 0.75006168 0.24998238 -0.00026835 2 18 Zn 0.49835484 0.25016366 0.25016370 2 19 Zn 0.75006150 -0.00026881 0.24998235 2 20 Zn 0.62415106 0.12687705 0.12687702 1 21 O 0.87322960 0.37559552 0.12685751 1 22 O 0.87322951 0.12685735 0.37559538 1 23 O 0.61283488 0.38658947 0.38658939 1 24 O 0.50000009 0.00000034 0.49999989 2 25 Zn 0.74915689 0.25034067 0.50256641 2 26 Zn 0.50164502 0.25016368 0.74983637 2 27 Zn 0.75006175 0.00026934 0.75001760 2 28 Zn 0.62450710 0.12571697 0.62465655 1 29 O 0.87446199 0.37522139 0.62477846 1 30 O 0.87488814 0.12540152 0.87459880 1 31 O 0.62450712 0.37534325 0.87428329 1 32 O -0.00000017 0.50000015 -0.00000030 2 33 Zn 0.24993828 0.75001754 -0.00026842 2 34 Zn -0.00011645 0.75000244 0.24999740 2 35 Zn 0.25084334 0.49743324 0.25034068 2 36 Zn 0.12677016 0.62440418 0.12685744 1 37 O 0.37584851 0.87312347 0.12687706 1 38 O 0.38716506 0.61341070 0.38658939 1 39 O 0.12677041 0.87314256 0.37559543 1 40 O 0.00000026 0.50000014 0.50000000 2 41 Zn 0.25084349 0.74965949 0.50256637 2 42 Zn 0.00011703 0.75000249 0.75000255 2 43 Zn 0.25084352 0.50256673 0.74965935 2 44 Zn 0.12553834 0.62477868 0.62477861 1 45 O 0.37549306 0.87428309 0.62465663 1 46 O 0.37549306 0.62465672 0.87428315 1 47 O 0.12511210 0.87459874 0.87459882 1 48 O 0.50000002 0.50000002 0.00000033 2 49 Zn 0.75006172 0.75001754 0.00026898 2 50 Zn 0.50164492 0.74983641 0.25016373 2 51 Zn 0.74915675 0.50256671 0.25034074 2 52 Zn 0.62450694 0.62465665 0.12571692 1 53 O 0.87488814 0.87459872 0.12540155 1 54 O 0.87446194 0.62477864 0.37522160 1 55 O 0.62450718 0.87428307 0.37534334 1 56 O 0.74915667 0.74965938 0.49743382 2 57 Zn 0.49835510 0.74983638 0.74983626 2 58 Zn 0.74915662 0.49743345 0.74965934 2 59 Zn 0.61283469 0.61341031 0.61341035 1 60 O 0.87322951 0.87314255 0.62440465 1 61 O 0.87322960 0.62440474 0.87314242 1 62 O 0.62415154 0.87312276 0.87312270 1 63 O 0.49999983 0.49999975 0.49999973 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 3 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.1855 -60053.1023 -60053.1228 0.0254 -3.4629 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2031 -60053.1631 -60053.1846 0.0167 -3.4703 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1784 -60053.1369 -60053.1565 0.0054 -3.4657 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1778 -60053.1377 -60053.1586 0.0057 -3.4654 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.1776 -60053.1668 -60053.1878 0.0018 -3.4647 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.1767 -60053.1736 -60053.1948 0.0010 -3.4645 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 7 -60053.1768 -60053.1748 -60053.1960 0.0007 -3.4646 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 8 -60053.1767 -60053.1758 -60053.1971 0.0003 -3.4647 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1759 siesta: Atomic forces (eV/Ang): 1 0.000007 0.000022 0.000035 2 -0.002981 0.002108 -0.014389 3 -0.050114 0.007629 0.007653 4 -0.003001 -0.014348 0.002116 5 0.005878 0.006312 0.006309 6 0.032670 -0.026773 -0.029840 7 0.032685 -0.029856 -0.026786 8 -0.004065 0.000458 0.000457 9 -0.000029 -0.000021 -0.000001 10 0.049455 0.024493 -0.029536 11 0.050113 0.007639 -0.007656 12 -0.002983 0.014359 -0.002132 13 0.034937 0.016704 -0.031918 14 -0.004892 -0.034900 0.034881 15 -0.005079 -0.017394 0.017392 16 0.034948 0.031913 -0.016696 17 0.000014 -0.000023 -0.000032 18 0.002976 0.002116 0.014396 19 0.023777 0.030083 0.030069 20 0.002965 0.014359 0.002122 21 0.005061 -0.017373 -0.017377 22 -0.034919 0.031916 0.016683 23 -0.034907 0.016717 0.031887 24 0.004895 -0.034932 -0.034919 25 0.000009 0.000016 -0.000019 26 -0.049436 0.024495 0.029533 27 -0.023749 0.030090 -0.030085 28 0.003003 -0.014318 -0.002112 29 -0.032697 -0.029849 0.026754 30 0.004058 0.000444 -0.000443 31 -0.005881 0.006273 -0.006259 32 -0.032704 -0.026770 0.029841 33 -0.000029 0.000006 -0.000026 34 -0.002981 -0.002122 0.014393 35 0.050099 -0.007649 0.007663 36 0.049442 -0.029540 0.024484 37 0.034973 -0.031952 0.016721 38 -0.005046 0.017301 -0.017395 39 -0.004903 0.034886 -0.034907 40 0.034939 -0.016706 0.031899 41 0.000012 0.000010 0.000004 42 0.049463 -0.024498 0.029533 43 -0.050087 -0.007634 -0.007656 44 0.049462 0.029537 -0.024482 45 -0.004074 -0.000447 -0.000467 46 0.032701 0.029868 0.026796 47 0.032696 0.026799 0.029849 48 0.005884 -0.006286 -0.006278 49 -0.000004 -0.000010 0.000014 50 0.002995 -0.002107 -0.014350 51 -0.023769 -0.030077 0.030075 52 -0.049439 0.029544 0.024490 53 -0.032700 0.026779 -0.029849 54 -0.005894 -0.006270 0.006256 55 0.004068 -0.000429 0.000441 56 -0.032712 0.029845 -0.026779 57 -0.049465 -0.024504 -0.029531 58 0.023770 -0.030103 -0.030089 59 -0.049456 -0.029540 -0.024502 60 0.004869 0.034879 0.034880 61 -0.034913 -0.016711 -0.031854 62 -0.034936 -0.031909 -0.016702 63 0.005084 0.017410 0.017413 64 -0.000001 0.000015 0.000023 ---------------------------------------- Tot 0.000060 -0.000024 -0.000005 ---------------------------------------- Max 0.050114 Res 0.023667 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.050114 constrained Stress-tensor-Voigt (kbar): -34.74 -44.74 -44.74 -0.00 -0.00 0.00 (Free)E + p*V (eV/cell) -60032.5206 Target enthalpy (eV/cell) -60053.1971 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.805 1.859 -0.042 1.755 1.755 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 6 6.810 1.856 -0.042 1.758 1.756 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 7 6.810 1.856 -0.042 1.756 1.758 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 8 6.809 1.856 -0.042 1.758 1.758 1.746 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 13 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.786 1.820 -0.027 1.749 1.749 1.744 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 21 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 23 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.786 1.820 -0.027 1.749 1.749 1.744 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.810 1.856 -0.042 1.756 1.758 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 30 6.809 1.856 -0.042 1.758 1.758 1.746 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 31 6.805 1.859 -0.042 1.755 1.755 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 32 6.810 1.856 -0.042 1.758 1.756 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 37 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 38 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.786 1.820 -0.027 1.749 1.749 1.744 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.809 1.856 -0.042 1.758 1.758 1.746 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 46 6.810 1.856 -0.042 1.756 1.758 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 47 6.810 1.856 -0.042 1.758 1.756 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 48 6.805 1.859 -0.042 1.755 1.755 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 53 6.810 1.856 -0.042 1.758 1.756 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 54 6.805 1.859 -0.042 1.755 1.755 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 55 6.809 1.856 -0.042 1.758 1.758 1.746 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 56 6.810 1.856 -0.042 1.756 1.758 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 60 6.786 1.820 -0.027 1.749 1.749 1.744 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 63 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.207 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.227 0.232 2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.205 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 9 11.214 0.418 0.196 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.228 0.224 0.233 10 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.005 0.006 0.005 0.225 0.222 0.230 11 11.205 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 17 11.213 0.415 0.198 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.228 0.229 18 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.189 0.383 0.218 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 25 11.198 0.392 0.207 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.226 0.231 26 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.005 0.006 0.005 0.225 0.222 0.230 27 11.189 0.383 0.218 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 33 11.214 0.418 0.196 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.224 0.228 0.233 34 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.205 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.197 0.394 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.226 0.226 0.233 42 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.005 0.006 0.005 0.225 0.222 0.230 43 11.205 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.198 0.392 0.207 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.226 0.229 0.231 50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.189 0.383 0.218 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.005 0.006 0.005 0.225 0.222 0.230 58 11.189 0.383 0.218 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.099 0.506 0.032 0.203 0.203 0.211 0.098 0.098 0.097 0.135 0.131 0.125 0.135 0.127 mulliken: Qtot = 567.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0074 * Maximum dynamic memory allocated = 90 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.00000030 0.00000056 0.00000090 2 1 Zn 0.24991181 0.25001663 0.00009000 2 2 Zn -0.00041707 0.25008526 0.25008527 2 3 Zn 0.24991171 0.00009073 0.25001670 2 4 Zn 0.12511143 0.12552215 0.12552198 1 5 O 0.37584086 0.37512854 0.12554939 1 6 O 0.37584103 0.12554941 0.37512858 1 7 O 0.12552131 0.37519181 0.37519197 1 8 O -0.00000045 -0.00000048 0.50000011 2 9 Zn 0.25143405 0.25052787 0.49690122 2 10 Zn 0.00041730 0.25008524 0.74991460 2 11 Zn 0.24991185 -0.00009080 0.74998317 2 12 Zn 0.12705083 0.12702494 0.62412081 1 13 O 0.38745757 0.38639238 0.61360767 1 14 O 0.37591656 0.12675964 0.87324036 1 15 O 0.12705102 0.37587859 0.87297513 1 16 O 0.50000012 -0.00000068 -0.00000057 2 17 Zn 0.75008810 0.25001658 -0.00008994 2 18 Zn 0.49864388 0.25032800 0.25032795 2 19 Zn 0.75008778 -0.00009079 0.25001662 2 20 Zn 0.62408311 0.12675970 0.12675959 1 21 O 0.87294919 0.37587848 0.12702487 1 22 O 0.87294918 0.12702493 0.37587825 1 23 O 0.61254234 0.38639218 0.38639218 1 24 O 0.50000016 0.00000053 0.49999971 2 25 Zn 0.74856640 0.25052790 0.50309855 2 26 Zn 0.50135613 0.25032807 0.74967202 2 27 Zn 0.75008842 0.00009177 0.74998339 2 28 Zn 0.62415894 0.12554934 0.62487083 1 29 O 0.87447862 0.37519188 0.62480791 1 30 O 0.87488860 0.12552186 0.87447868 1 31 O 0.62415890 0.37512878 0.87445089 1 32 O -0.00000045 0.50000023 -0.00000060 2 33 Zn 0.24991177 0.74998324 -0.00009005 2 34 Zn 0.00041710 0.74991463 0.25008530 2 35 Zn 0.25143392 0.49690096 0.25052785 2 36 Zn 0.12705092 0.62412086 0.12702507 1 37 O 0.37591663 0.87324039 0.12675947 1 38 O 0.38745753 0.61360772 0.38639227 1 39 O 0.12705094 0.87297503 0.37587841 1 40 O 0.00000040 0.50000025 0.50000004 2 41 Zn 0.25143429 0.74947222 0.50309851 2 42 Zn -0.00041631 0.74991479 0.74991469 2 43 Zn 0.25143430 0.50309893 0.74947222 2 44 Zn 0.12552160 0.62480820 0.62480797 1 45 O 0.37584129 0.87445080 0.62487130 1 46 O 0.37584126 0.62487143 0.87445077 1 47 O 0.12511169 0.87447833 0.87447853 1 48 O 0.49999998 0.49999992 0.00000050 2 49 Zn 0.75008833 0.74998335 0.00009108 2 50 Zn 0.50135587 0.74967213 0.25032799 2 51 Zn 0.74856621 0.50309898 0.25052793 2 52 Zn 0.62415875 0.62487120 0.12554926 1 53 O 0.87488851 0.87447845 0.12552174 1 54 O 0.87447864 0.62480826 0.37519213 1 55 O 0.62415893 0.87445061 0.37512878 1 56 O 0.74856590 0.74947207 0.49690173 2 57 Zn 0.49864416 0.74967189 0.74967188 2 58 Zn 0.74856592 0.49690123 0.74947206 2 59 Zn 0.61254196 0.61360722 0.61360727 1 60 O 0.87294914 0.87297500 0.62412202 1 61 O 0.87294910 0.62412172 0.87297492 1 62 O 0.62408365 0.87324043 0.87324038 1 63 O 0.49999979 0.49999983 0.49999985 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 4 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.1855 -60053.1859 -60053.2071 0.0039 -3.4638 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.1888 -60053.1824 -60053.2039 0.0047 -3.4653 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1847 -60053.1852 -60053.2064 0.0016 -3.4644 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1845 -60053.1849 -60053.2062 0.0011 -3.4644 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.1847 -60053.1845 -60053.2059 0.0006 -3.4643 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.1846 -60053.1844 -60053.2057 0.0002 -3.4643 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1844 siesta: Atomic forces (eV/Ang): 1 0.000022 0.000143 0.000164 2 -0.008931 -0.003351 -0.019344 3 -0.061875 -0.010751 -0.010760 4 -0.009095 -0.019141 -0.003378 5 -0.006614 0.007234 0.007209 6 0.019260 -0.028626 -0.022926 7 0.019252 -0.022945 -0.028633 8 -0.001289 0.001071 0.001077 9 -0.000036 -0.000042 -0.000003 10 0.031213 -0.004134 0.001303 11 0.061882 -0.010775 0.010776 12 -0.009110 0.019152 0.003369 13 0.041068 0.015604 -0.044617 14 -0.022363 0.008436 -0.008455 15 -0.016465 -0.002460 0.002440 16 0.041050 0.044647 -0.015680 17 0.000007 -0.000034 -0.000046 18 0.008922 -0.003334 0.019359 19 0.028340 -0.024343 -0.024348 20 0.009073 0.019151 -0.003360 21 0.016428 -0.002511 -0.002480 22 -0.041067 0.044668 0.015640 23 -0.041074 0.015589 0.044648 24 0.022382 0.008475 0.008468 25 0.000001 0.000022 -0.000032 26 -0.031199 -0.004136 -0.001325 27 -0.028325 -0.024348 0.024340 28 0.009107 -0.019139 0.003337 29 -0.019275 -0.022902 0.028641 30 0.001308 0.001089 -0.001067 31 0.006655 0.007240 -0.007205 32 -0.019252 -0.028644 0.022911 33 -0.000027 0.000011 -0.000045 34 -0.008943 0.003340 0.019356 35 0.061872 0.010773 -0.010794 36 0.031203 0.001298 -0.004127 37 0.041040 -0.044639 0.015619 38 -0.016471 0.002457 -0.002438 39 -0.022354 -0.008489 0.008445 40 0.041061 -0.015631 0.044632 41 0.000017 0.000016 0.000000 42 0.031217 0.004140 -0.001304 43 -0.061830 0.010775 0.010798 44 0.031197 -0.001304 0.004131 45 -0.001253 -0.001106 -0.001121 46 0.019254 0.022941 0.028609 47 0.019237 0.028617 0.022928 48 -0.006624 -0.007196 -0.007206 49 -0.000020 -0.000011 0.000034 50 0.009106 0.003373 -0.019138 51 -0.028343 0.024328 -0.024335 52 -0.031208 -0.001316 -0.004140 53 -0.019257 0.028619 -0.022880 54 0.006655 -0.007229 0.007231 55 0.001284 -0.001074 0.001083 56 -0.019262 0.022918 -0.028624 57 -0.031226 0.004150 0.001314 58 0.028363 0.024358 0.024354 59 -0.031218 0.001310 0.004139 60 0.022390 -0.008449 -0.008438 61 -0.041090 -0.015621 -0.044641 62 -0.041092 -0.044626 -0.015660 63 0.016510 0.002418 0.002405 64 -0.000003 -0.000023 -0.000041 ---------------------------------------- Tot 0.000188 0.000032 0.000171 ---------------------------------------- Max 0.061882 Res 0.021073 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.061882 constrained Stress-tensor-Voigt (kbar): -34.89 -44.77 -44.77 -0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60032.4930 Target enthalpy (eV/cell) -60053.2058 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.804 1.859 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 6 6.810 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 7 6.810 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 8 6.809 1.856 -0.042 1.759 1.759 1.745 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 13 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.786 1.821 -0.027 1.748 1.748 1.745 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 21 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 23 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.786 1.821 -0.027 1.748 1.748 1.745 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.810 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 30 6.809 1.856 -0.042 1.759 1.759 1.745 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 31 6.804 1.859 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 32 6.810 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 37 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 38 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.786 1.821 -0.027 1.748 1.748 1.745 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.809 1.856 -0.042 1.759 1.759 1.745 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 46 6.810 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 47 6.810 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 48 6.804 1.859 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 53 6.810 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 54 6.804 1.859 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 55 6.809 1.856 -0.042 1.759 1.759 1.745 -0.101 -0.101 -0.100 0.005 0.006 0.009 0.005 0.009 56 6.810 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 60 6.786 1.821 -0.027 1.748 1.748 1.745 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.800 1.858 -0.041 1.751 1.756 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.800 1.858 -0.041 1.756 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 63 6.802 1.858 -0.042 1.751 1.751 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.209 0.407 0.201 1.974 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.227 0.227 0.232 2 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 3 11.205 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 9 11.214 0.419 0.195 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.228 0.224 0.233 10 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.005 0.006 0.005 0.225 0.222 0.230 11 11.205 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 17 11.210 0.412 0.199 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.228 0.229 18 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 19 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 25 11.196 0.390 0.208 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.226 0.231 26 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.005 0.006 0.005 0.225 0.222 0.230 27 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 33 11.214 0.419 0.195 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.224 0.228 0.233 34 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 35 11.205 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.196 0.395 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.225 0.225 0.233 42 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.005 0.006 0.005 0.225 0.222 0.230 43 11.205 0.402 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.196 0.390 0.208 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.226 0.229 0.231 50 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 51 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.005 0.006 0.005 0.225 0.222 0.230 58 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.103 0.508 0.032 0.203 0.203 0.211 0.098 0.098 0.097 0.135 0.131 0.126 0.135 0.127 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 91 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.00000045 0.00000095 0.00000152 2 1 Zn 0.24986942 0.25007132 -0.00019534 2 2 Zn -0.00127086 0.25022554 0.25022580 2 3 Zn 0.24986910 -0.00019394 0.25007150 2 4 Zn 0.12511052 0.12571521 0.12571489 1 5 O 0.37639757 0.37478528 0.12528139 1 6 O 0.37639797 0.12528128 0.37478519 1 7 O 0.12549461 0.37514470 0.37514492 1 8 O -0.00000088 -0.00000083 0.50000011 2 9 Zn 0.25237917 0.25082744 0.49604967 2 10 Zn 0.00127117 0.25022560 0.74977400 2 11 Zn 0.24986947 0.00019401 0.74992816 2 12 Zn 0.12749961 0.12729294 0.62366764 1 13 O 0.38792564 0.38607713 0.61392284 1 14 O 0.37602511 0.12657162 0.87342833 1 15 O 0.12750004 0.37633143 0.87270727 1 16 O 0.50000030 -0.00000114 -0.00000108 2 17 Zn 0.75013038 0.25007131 0.00019552 2 18 Zn 0.49910634 0.25059095 0.25059075 2 19 Zn 0.75012983 0.00019404 0.25007144 2 20 Zn 0.62397438 0.12657194 0.12657170 1 21 O 0.87250053 0.37633121 0.12729266 1 22 O 0.87250064 0.12729306 0.37633085 1 23 O 0.61207428 0.38607651 0.38607665 1 24 O 0.50000028 0.00000083 0.49999942 2 25 Zn 0.74762163 0.25082747 0.50394997 2 26 Zn 0.50089392 0.25059109 0.74940905 2 27 Zn 0.75013110 -0.00019234 0.74992866 2 28 Zn 0.62360189 0.12528114 0.62521369 1 29 O 0.87450524 0.37514465 0.62485502 1 30 O 0.87488935 0.12571440 0.87428649 1 31 O 0.62360174 0.37478563 0.87471904 1 32 O -0.00000089 0.50000036 -0.00000107 2 33 Zn 0.24986936 0.74992836 0.00019535 2 34 Zn 0.00127078 0.74977412 0.25022593 2 35 Zn 0.25237886 0.49604933 0.25082732 2 36 Zn 0.12750012 0.62366756 0.12729327 1 37 O 0.37602561 0.87342747 0.12657132 1 38 O 0.38792548 0.61392294 0.38607688 1 39 O 0.12749978 0.87270698 0.37633118 1 40 O 0.00000063 0.50000041 0.50000010 2 41 Zn 0.25237956 0.74917260 0.50394991 2 42 Zn -0.00126967 0.74977449 0.74977410 2 43 Zn 0.25237956 0.50395046 0.74917281 2 44 Zn 0.12549480 0.62485544 0.62485494 1 45 O 0.37639845 0.87471915 0.62521477 1 46 O 0.37639838 0.62521497 0.87471896 1 47 O 0.12511104 0.87428568 0.87428607 1 48 O 0.49999992 0.49999977 0.00000077 2 49 Zn 0.75013090 0.74992866 -0.00019356 2 50 Zn 0.50089338 0.74940927 0.25059081 2 51 Zn 0.74762135 0.50395062 0.25082743 2 52 Zn 0.62360163 0.62521448 0.12528099 1 53 O 0.87488911 0.87428603 0.12571406 1 54 O 0.87450536 0.62485566 0.37514498 1 55 O 0.62360174 0.87471867 0.37478549 1 56 O 0.74762068 0.74917237 0.49605039 2 57 Zn 0.49910667 0.74940870 0.74940887 2 58 Zn 0.74762079 0.49604969 0.74917241 2 59 Zn 0.61207360 0.61392226 0.61392234 1 60 O 0.87250055 0.87270692 0.62366981 1 61 O 0.87250031 0.62366888 0.87270691 1 62 O 0.62397504 0.87342871 0.87342868 1 63 O 0.49999973 0.49999995 0.50000005 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 5 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.1893 -60053.1914 -60053.2128 0.0129 -3.4635 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.1972 -60053.1813 -60053.2030 0.0075 -3.4655 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1880 -60053.1873 -60053.2087 0.0054 -3.4646 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1874 -60053.1865 -60053.2080 0.0036 -3.4645 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.1870 -60053.1853 -60053.2068 0.0014 -3.4641 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.1864 -60053.1854 -60053.2069 0.0003 -3.4641 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1854 siesta: Atomic forces (eV/Ang): 1 0.000045 0.000160 0.000208 2 -0.011117 -0.015472 -0.029567 3 -0.035767 -0.026384 -0.026456 4 -0.011110 -0.029523 -0.015529 5 -0.025528 0.008907 0.008893 6 -0.003169 -0.031655 -0.013684 7 -0.003200 -0.013675 -0.031642 8 0.004673 -0.000022 -0.000035 9 -0.000051 -0.000074 -0.000008 10 -0.013897 -0.064248 0.070998 11 0.035717 -0.026524 0.026559 12 -0.011161 0.029503 0.015518 13 0.048998 0.009822 -0.064202 14 -0.051393 0.084055 -0.084050 15 -0.033767 0.021199 -0.021249 16 0.048996 0.064295 -0.009899 17 -0.000008 -0.000148 -0.000138 18 0.011124 -0.015431 0.029602 19 0.024556 -0.115439 -0.115445 20 0.011108 0.029515 -0.015460 21 0.033724 0.021123 0.021199 22 -0.049035 0.064299 0.009901 23 -0.049068 0.009787 0.064243 24 0.051382 0.084126 0.084114 25 -0.000019 0.000131 -0.000156 26 0.013895 -0.064260 -0.071024 27 -0.024563 -0.115486 0.115444 28 0.011153 -0.029396 0.015476 29 0.003208 -0.013599 0.031704 30 -0.004660 0.000001 0.000052 31 0.025669 0.009030 -0.008960 32 0.003228 -0.031670 0.013645 33 -0.000028 0.000080 -0.000134 34 -0.011167 0.015468 0.029585 35 0.035724 0.026531 -0.026593 36 -0.013902 0.070998 -0.064209 37 0.048906 -0.064220 0.009803 38 -0.033845 -0.021050 0.021292 39 -0.051351 -0.084092 0.084083 40 0.049057 -0.009843 0.064259 41 0.000020 0.000020 0.000001 42 -0.013877 0.064310 -0.070940 43 -0.035709 0.026459 0.026546 44 -0.013891 -0.070985 0.064237 45 0.004764 0.000023 0.000062 46 -0.003149 0.013634 0.031592 47 -0.003182 0.031612 0.013669 48 -0.025629 -0.008902 -0.008890 49 -0.000046 -0.000027 0.000054 50 0.011150 0.015450 -0.029507 51 -0.024584 0.115394 -0.115417 52 0.013897 -0.071033 -0.064257 53 0.003212 0.031657 -0.013626 54 0.025675 -0.008991 0.009020 55 -0.004702 0.000004 -0.000026 56 0.003204 0.013640 -0.031615 57 0.013910 0.064321 0.070968 58 0.024629 0.115525 0.115487 59 0.013912 0.070966 0.064284 60 0.051426 -0.084042 -0.084043 61 -0.049100 -0.009852 -0.064277 62 -0.049052 -0.064234 -0.009877 63 0.033854 -0.021291 -0.021348 64 -0.000010 -0.000085 -0.000143 ---------------------------------------- Tot 0.000080 0.000392 0.000092 ---------------------------------------- Max 0.115525 Res 0.042440 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.115525 constrained Stress-tensor-Voigt (kbar): -34.87 -44.71 -44.71 -0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60032.5199 Target enthalpy (eV/cell) -60053.2070 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.803 1.858 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 6 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 7 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 8 6.808 1.857 -0.042 1.760 1.760 1.742 -0.101 -0.101 -0.099 0.005 0.006 0.008 0.005 0.009 13 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.803 1.858 -0.042 1.752 1.752 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 21 6.803 1.858 -0.042 1.752 1.752 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 23 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 30 6.808 1.857 -0.042 1.760 1.760 1.742 -0.101 -0.101 -0.099 0.005 0.006 0.008 0.005 0.009 31 6.803 1.858 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 32 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 37 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 38 6.803 1.858 -0.042 1.752 1.752 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.808 1.857 -0.042 1.760 1.760 1.742 -0.101 -0.101 -0.099 0.005 0.006 0.008 0.005 0.009 46 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 47 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 48 6.803 1.858 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 53 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 54 6.803 1.858 -0.042 1.754 1.754 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 55 6.808 1.857 -0.042 1.760 1.760 1.742 -0.101 -0.101 -0.099 0.005 0.006 0.008 0.005 0.009 56 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 60 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 63 6.803 1.858 -0.042 1.752 1.752 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.212 0.411 0.199 1.974 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.228 0.228 0.232 2 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 3 11.206 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 9 11.215 0.422 0.194 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.228 0.223 0.233 10 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.206 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 17 11.206 0.407 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.228 0.229 18 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 19 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 25 11.194 0.386 0.210 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.004 0.006 0.004 0.229 0.226 0.230 26 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 33 11.215 0.422 0.194 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.223 0.228 0.233 34 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 35 11.206 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.196 0.395 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.225 0.225 0.233 42 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.206 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.194 0.386 0.210 1.973 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.226 0.229 0.230 50 11.208 0.404 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 51 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.110 0.510 0.032 0.202 0.202 0.212 0.099 0.099 0.097 0.136 0.132 0.126 0.136 0.128 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 91 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.00000039 0.00000080 0.00000128 2 1 Zn 0.24988531 0.25005083 -0.00008841 2 2 Zn -0.00095090 0.25017297 0.25017313 2 3 Zn 0.24988506 -0.00008726 0.25005096 2 4 Zn 0.12511086 0.12564286 0.12564259 1 5 O 0.37618894 0.37491392 0.12538182 1 6 O 0.37618925 0.12538176 0.37491387 1 7 O 0.12550461 0.37516235 0.37516255 1 8 O -0.00000072 -0.00000070 0.50000011 2 9 Zn 0.25202498 0.25071517 0.49636879 2 10 Zn 0.00095118 0.25017300 0.74982669 2 11 Zn 0.24988535 0.00008728 0.74994878 2 12 Zn 0.12733142 0.12719251 0.62383747 1 13 O 0.38775023 0.38619527 0.61380473 1 14 O 0.37598443 0.12664208 0.87335789 1 15 O 0.12733177 0.37616173 0.87280765 1 16 O 0.50000023 -0.00000097 -0.00000089 2 17 Zn 0.75011453 0.25005080 0.00008855 2 18 Zn 0.49893303 0.25049241 0.25049227 2 19 Zn 0.75011407 0.00008730 0.25005089 2 20 Zn 0.62401513 0.12664231 0.12664211 1 21 O 0.87266866 0.37616154 0.12719231 1 22 O 0.87266873 0.12719258 0.37616124 1 23 O 0.61224969 0.38619481 0.38619490 1 24 O 0.50000024 0.00000072 0.49999953 2 25 Zn 0.74797568 0.25071521 0.50363089 2 26 Zn 0.50106713 0.25049252 0.74950760 2 27 Zn 0.75011511 -0.00008587 0.74994917 2 28 Zn 0.62381065 0.12538165 0.62508521 1 29 O 0.87449527 0.37516235 0.62483737 1 30 O 0.87488907 0.12564225 0.87435851 1 31 O 0.62381053 0.37491423 0.87461855 1 32 O -0.00000072 0.50000032 -0.00000089 2 33 Zn 0.24988526 0.74994893 0.00008840 2 34 Zn 0.00095087 0.74982677 0.25017323 2 35 Zn 0.25202474 0.49636848 0.25071509 2 36 Zn 0.12733178 0.62383743 0.12719276 1 37 O 0.37598477 0.87335736 0.12664183 1 38 O 0.38775012 0.61380481 0.38619507 1 39 O 0.12733158 0.87280743 0.37616151 1 40 O 0.00000054 0.50000035 0.50000008 2 41 Zn 0.25202532 0.74928488 0.50363085 2 42 Zn -0.00094987 0.74982707 0.74982679 2 43 Zn 0.25202532 0.50363135 0.74928502 2 44 Zn 0.12550484 0.62483774 0.62483733 1 45 O 0.37618966 0.87461858 0.62508606 1 46 O 0.37618960 0.62508623 0.87461845 1 47 O 0.12511129 0.87435788 0.87435819 1 48 O 0.49999994 0.49999982 0.00000067 2 49 Zn 0.75011494 0.74994916 -0.00008689 2 50 Zn 0.50106670 0.74950778 0.25049232 2 51 Zn 0.74797544 0.50363147 0.25071519 2 52 Zn 0.62381041 0.62508583 0.12538153 1 53 O 0.87488889 0.87435814 0.12564199 1 54 O 0.87449535 0.62483790 0.37516265 1 55 O 0.62381055 0.87461821 0.37491414 1 56 O 0.74797491 0.74928468 0.49636943 2 57 Zn 0.49893334 0.74950733 0.74950743 2 58 Zn 0.74797498 0.49636881 0.74928470 2 59 Zn 0.61224912 0.61380420 0.61380427 1 60 O 0.87266866 0.87280738 0.62383928 1 61 O 0.87266849 0.62383859 0.87280735 1 62 O 0.62401574 0.87335815 0.87335811 1 63 O 0.49999975 0.49999990 0.49999998 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 6 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.1879 -60053.1834 -60053.2050 0.0022 -3.4643 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.1892 -60053.1869 -60053.2084 0.0025 -3.4636 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1877 -60053.1855 -60053.2071 0.0011 -3.4640 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1875 -60053.1861 -60053.2077 0.0004 -3.4641 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1868 siesta: Atomic forces (eV/Ang): 1 0.000036 0.000154 0.000192 2 -0.012099 -0.012116 -0.025373 3 -0.049878 -0.020307 -0.020351 4 -0.012058 -0.025316 -0.012166 5 -0.018505 0.008501 0.008487 6 0.005173 -0.031972 -0.016757 7 0.005155 -0.016727 -0.031943 8 0.006372 -0.000058 -0.000049 9 -0.000051 -0.000062 -0.000005 10 0.013366 -0.039462 0.032470 11 0.049895 -0.020366 0.020387 12 -0.012130 0.025297 0.012132 13 0.048081 0.010689 -0.056107 14 -0.038984 0.055410 -0.055424 15 -0.027920 0.011449 -0.011477 16 0.048065 0.056160 -0.010759 17 -0.000001 -0.000136 -0.000135 18 0.012089 -0.012101 0.025390 19 0.020184 -0.088634 -0.088638 20 0.012069 0.025304 -0.012118 21 0.027876 0.011451 0.011501 22 -0.048101 0.056199 0.010729 23 -0.048106 0.010653 0.056145 24 0.038957 0.055493 0.055465 25 -0.000012 0.000033 -0.000044 26 -0.013388 -0.039482 -0.032482 27 -0.020186 -0.088665 0.088639 28 0.011805 -0.025627 0.012330 29 -0.005171 -0.016551 0.031946 30 -0.006337 -0.000009 0.000054 31 0.018596 0.008579 -0.008526 32 -0.005144 -0.031955 0.016700 33 -0.000025 0.000017 -0.000058 34 -0.012135 0.012108 0.025382 35 0.049892 0.020370 -0.020417 36 0.013365 0.032449 -0.039420 37 0.047998 -0.056143 0.010668 38 -0.027952 -0.011409 0.011568 39 -0.038962 -0.055454 0.055447 40 0.048064 -0.010695 0.056118 41 0.000018 0.000017 0.000006 42 0.013380 0.039480 -0.032455 43 -0.049813 0.020359 0.020421 44 0.013358 -0.032461 0.039439 45 0.006417 0.000019 0.000054 46 0.005192 0.016691 0.031899 47 0.005147 0.031909 0.016724 48 -0.018574 -0.008484 -0.008470 49 -0.000037 -0.000018 0.000044 50 0.012071 0.012136 -0.025305 51 -0.020200 0.088604 -0.088620 52 -0.013397 -0.032474 -0.039469 53 -0.005114 0.031957 -0.016652 54 0.018578 -0.008554 0.008577 55 -0.006383 0.000043 -0.000014 56 -0.005167 0.016687 -0.031913 57 -0.013379 0.039499 0.032476 58 0.020248 0.088698 0.088667 59 -0.013370 0.032472 0.039471 60 0.039003 -0.055427 -0.055412 61 -0.048137 -0.010702 -0.056141 62 -0.048126 -0.056122 -0.010737 63 0.027998 -0.011517 -0.011545 64 -0.000007 -0.000060 -0.000102 ---------------------------------------- Tot -0.000402 -0.000177 0.000448 ---------------------------------------- Max 0.088698 Res 0.032257 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.088698 constrained Stress-tensor-Voigt (kbar): -34.97 -44.94 -44.94 0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60032.4264 Target enthalpy (eV/cell) -60053.2084 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.803 1.858 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 6 6.811 1.856 -0.042 1.759 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 7 6.811 1.856 -0.042 1.755 1.759 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 8 6.809 1.857 -0.042 1.760 1.760 1.743 -0.101 -0.101 -0.099 0.005 0.006 0.008 0.005 0.009 13 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.787 1.821 -0.027 1.748 1.748 1.746 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.802 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 21 6.802 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 23 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.787 1.821 -0.027 1.748 1.748 1.746 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.811 1.856 -0.042 1.755 1.759 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 30 6.809 1.857 -0.042 1.760 1.760 1.743 -0.101 -0.101 -0.099 0.005 0.006 0.008 0.005 0.009 31 6.803 1.858 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 32 6.811 1.856 -0.042 1.759 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 37 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 38 6.802 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.787 1.821 -0.027 1.748 1.748 1.746 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.809 1.857 -0.042 1.760 1.760 1.743 -0.101 -0.101 -0.099 0.005 0.006 0.008 0.005 0.009 46 6.811 1.856 -0.042 1.755 1.759 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 47 6.811 1.856 -0.042 1.759 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 48 6.803 1.858 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 53 6.811 1.856 -0.042 1.759 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 54 6.803 1.858 -0.042 1.754 1.754 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 55 6.809 1.857 -0.042 1.760 1.760 1.743 -0.101 -0.101 -0.099 0.005 0.006 0.008 0.005 0.009 56 6.811 1.856 -0.042 1.755 1.759 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 60 6.787 1.821 -0.027 1.748 1.748 1.746 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 63 6.802 1.858 -0.042 1.751 1.751 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.210 0.409 0.200 1.974 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.228 0.228 0.232 2 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 3 11.206 0.403 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 9 11.215 0.421 0.194 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.228 0.223 0.233 10 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.206 0.403 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 17 11.208 0.409 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.228 0.229 18 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 19 11.187 0.378 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 25 11.195 0.387 0.210 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.229 0.226 0.231 26 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.187 0.378 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.229 0.227 0.232 33 11.215 0.421 0.194 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.223 0.228 0.233 34 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 35 11.206 0.403 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.197 0.395 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.225 0.225 0.233 42 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.206 0.403 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.195 0.387 0.210 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.226 0.229 0.231 50 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 51 11.187 0.378 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.193 0.390 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.187 0.378 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.193 0.390 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.106 0.509 0.032 0.202 0.202 0.212 0.098 0.098 0.097 0.136 0.132 0.126 0.136 0.127 mulliken: Qtot = 567.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0149 * Maximum dynamic memory allocated = 91 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 0.00000082 0.00000242 0.00000344 2 1 Zn 0.24974891 0.25001121 -0.00058205 2 2 Zn -0.00221058 0.25015650 0.25015658 2 3 Zn 0.24974875 -0.00057977 0.25001106 2 4 Zn 0.12496790 0.12590834 0.12590781 1 5 O 0.37680041 0.37430862 0.12497411 1 6 O 0.37680081 0.12497414 0.37430867 1 7 O 0.12552609 0.37511352 0.37511384 1 8 O -0.00000155 -0.00000154 0.50000007 2 9 Zn 0.25309823 0.25071087 0.49575091 2 10 Zn 0.00221108 0.25015615 0.74984346 2 11 Zn 0.24974872 0.00057978 0.74998819 2 12 Zn 0.12816137 0.12755225 0.62292849 1 13 O 0.38793173 0.38630954 0.61369027 1 14 O 0.37588162 0.12653949 0.87346021 1 15 O 0.12816183 0.37707078 0.87244749 1 16 O 0.50000041 -0.00000252 -0.00000248 2 17 Zn 0.75025074 0.25001134 0.00058245 2 18 Zn 0.49956290 0.25006177 0.25006144 2 19 Zn 0.75024989 0.00057987 0.25001140 2 20 Zn 0.62411741 0.12653999 0.12654007 1 21 O 0.87183869 0.37707079 0.12755215 1 22 O 0.87183884 0.12755217 0.37706992 1 23 O 0.61206798 0.38630931 0.38630931 1 24 O 0.50000027 0.00000129 0.49999888 2 25 Zn 0.74690262 0.25071075 0.50424854 2 26 Zn 0.50043750 0.25006172 0.74993826 2 27 Zn 0.75024955 -0.00058026 0.74999043 2 28 Zn 0.62319884 0.12497536 0.62568988 1 29 O 0.87447397 0.37511377 0.62488618 1 30 O 0.87503256 0.12590781 0.87409373 1 31 O 0.62319884 0.37430918 0.87502596 1 32 O -0.00000136 0.50000059 -0.00000184 2 33 Zn 0.24974856 0.74998829 0.00058216 2 34 Zn 0.00221055 0.74984350 0.25015626 2 35 Zn 0.25309780 0.49575036 0.25071102 2 36 Zn 0.12816152 0.62292804 0.12755255 1 37 O 0.37588217 0.87345930 0.12654004 1 38 O 0.38793167 0.61369017 0.38630949 1 39 O 0.12816145 0.87244759 0.37707016 1 40 O 0.00000091 0.50000066 0.50000019 2 41 Zn 0.25309884 0.74928927 0.50424870 2 42 Zn -0.00220862 0.74984391 0.74984384 2 43 Zn 0.25309865 0.50424928 0.74928930 2 44 Zn 0.12552657 0.62488640 0.62488600 1 45 O 0.37680173 0.87502613 0.62569099 1 46 O 0.37680128 0.62569131 0.87502610 1 47 O 0.12496806 0.87409295 0.87409357 1 48 O 0.49999960 0.49999952 0.00000129 2 49 Zn 0.75025132 0.74998893 -0.00057927 2 50 Zn 0.50043668 0.74993828 0.25006166 2 51 Zn 0.74690221 0.50424941 0.25071076 2 52 Zn 0.62319898 0.62569102 0.12497437 1 53 O 0.87503209 0.87409289 0.12590731 1 54 O 0.87447380 0.62488692 0.37511412 1 55 O 0.62319863 0.87502544 0.37430928 1 56 O 0.74690146 0.74928914 0.49575182 2 57 Zn 0.49956375 0.74993823 0.74993827 2 58 Zn 0.74690169 0.49575095 0.74928899 2 59 Zn 0.61206746 0.61368958 0.61368980 1 60 O 0.87183849 0.87244745 0.62293102 1 61 O 0.87183818 0.62292983 0.87244722 1 62 O 0.62411908 0.87346047 0.87346023 1 63 O 0.49999963 0.49999955 0.49999937 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 7 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.1990 -60053.1937 -60053.2152 0.0078 -3.4651 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2092 -60053.1871 -60053.2083 0.0107 -3.4656 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1949 -60053.1938 -60053.2154 0.0029 -3.4653 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1947 -60053.1938 -60053.2151 0.0025 -3.4653 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.1947 -60053.1935 -60053.2148 0.0013 -3.4654 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.1945 -60053.1938 -60053.2151 0.0003 -3.4653 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1938 siesta: Atomic forces (eV/Ang): 1 0.000023 0.000274 0.000298 2 -0.033809 0.002284 -0.017388 3 0.001406 0.024588 0.024529 4 -0.033701 -0.017403 0.002216 5 -0.035142 -0.000160 -0.000173 6 -0.015857 -0.030102 -0.008784 7 -0.015848 -0.008770 -0.030114 8 0.008816 -0.026765 -0.026762 9 -0.000099 -0.000295 0.000099 10 -0.046189 -0.020926 0.058862 11 -0.001437 0.024514 -0.024523 12 -0.033820 0.017434 -0.002046 13 0.006835 -0.023055 -0.028574 14 -0.039198 0.034448 -0.034483 15 -0.048256 -0.013066 0.012971 16 0.006816 0.028573 0.022952 17 -0.000040 -0.000216 -0.000197 18 0.033776 0.002260 0.017373 19 -0.001811 -0.008208 -0.008187 20 0.033714 0.017235 0.002241 21 0.048222 -0.013205 -0.013121 22 -0.006864 0.028566 -0.022938 23 -0.006937 -0.023029 0.028552 24 0.039260 0.034506 0.034498 25 0.000001 0.000206 -0.000172 26 0.043342 -0.017834 -0.056050 27 0.001770 -0.008187 0.008226 28 0.033830 -0.017105 -0.002485 29 0.015829 -0.008904 0.030119 30 -0.008801 -0.026787 0.026786 31 0.035200 -0.000204 0.000175 32 0.015787 -0.030099 0.008817 33 -0.000066 0.000104 -0.000309 34 -0.033867 -0.002261 0.017374 35 -0.001397 -0.024550 0.024509 36 -0.046163 0.058864 -0.020923 37 0.006760 -0.028576 -0.022986 38 -0.048329 0.013199 -0.013063 39 -0.039174 -0.034469 0.034465 40 0.006888 0.022970 0.028576 41 0.000012 0.000044 0.000009 42 -0.046024 0.020944 -0.058939 43 0.001431 -0.024528 -0.024486 44 -0.046010 -0.058944 0.020904 45 0.008900 0.026806 0.026796 46 -0.015752 0.008769 0.030047 47 -0.015760 0.030082 0.008788 48 -0.035277 0.000239 0.000291 49 -0.000028 -0.000125 0.000187 50 0.033770 -0.002249 -0.017343 51 0.001768 0.008161 -0.008153 52 0.046189 -0.058876 -0.020863 53 0.015844 0.030075 -0.008792 54 0.035265 0.000216 -0.000136 55 -0.008841 0.026765 -0.026776 56 0.015802 0.008771 -0.030051 57 0.046054 0.020931 0.058936 58 -0.001755 0.008161 0.008186 59 0.046166 0.058808 0.020903 60 0.039265 -0.034379 -0.034409 61 -0.006949 0.023009 -0.028556 62 -0.006889 -0.028486 0.022961 63 0.048251 0.012863 0.013029 64 -0.000003 -0.000041 -0.000002 ---------------------------------------- Tot -0.003100 0.002867 0.002891 ---------------------------------------- Max 0.058944 Res 0.025295 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.058944 constrained Stress-tensor-Voigt (kbar): -35.07 -44.81 -44.81 0.01 -0.01 0.01 (Free)E + p*V (eV/cell) -60032.4598 Target enthalpy (eV/cell) -60053.2151 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 6 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 7 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 8 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 13 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 16 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 21 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 22 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 23 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 30 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 31 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 32 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 37 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 38 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 39 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 46 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 47 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 48 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 53 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 54 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 55 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 56 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 60 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 63 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.216 0.414 0.198 1.974 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.228 0.228 0.233 2 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.208 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.226 0.226 0.233 4 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 9 11.214 0.423 0.193 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.227 0.223 0.233 10 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.208 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.226 0.226 0.233 12 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 17 11.205 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.228 18 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 25 11.194 0.384 0.211 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.005 0.006 0.004 0.229 0.227 0.230 26 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 33 11.214 0.423 0.193 1.974 1.975 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.223 0.227 0.233 34 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.208 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.226 0.226 0.233 36 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.197 0.396 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.225 0.225 0.233 42 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.208 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.226 0.226 0.233 44 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.194 0.384 0.211 1.973 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.230 50 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.106 0.506 0.032 0.203 0.203 0.210 0.098 0.098 0.097 0.136 0.132 0.126 0.136 0.128 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 92 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 0.00000077 0.00000224 0.00000319 2 1 Zn 0.24976455 0.25001575 -0.00052546 2 2 Zn -0.00206617 0.25015839 0.25015847 2 3 Zn 0.24976438 -0.00052331 0.25001563 2 4 Zn 0.12498429 0.12587791 0.12587741 1 5 O 0.37673031 0.37437801 0.12502085 1 6 O 0.37673070 0.12502087 0.37437805 1 7 O 0.12552363 0.37511911 0.37511943 1 8 O -0.00000146 -0.00000145 0.50000007 2 9 Zn 0.25297519 0.25071136 0.49582174 2 10 Zn 0.00206665 0.25015808 0.74984153 2 11 Zn 0.24976438 0.00052332 0.74998367 2 12 Zn 0.12806622 0.12751101 0.62303270 1 13 O 0.38791093 0.38629644 0.61370339 1 14 O 0.37589341 0.12655125 0.87344848 1 15 O 0.12806667 0.37696657 0.87248878 1 16 O 0.50000039 -0.00000234 -0.00000230 2 17 Zn 0.75023513 0.25001586 0.00052583 2 18 Zn 0.49949069 0.25011114 0.25011083 2 19 Zn 0.75023432 0.00052340 0.25001592 2 20 Zn 0.62410569 0.12655172 0.12655177 1 21 O 0.87193384 0.37696656 0.12751090 1 22 O 0.87193398 0.12751094 0.37696575 1 23 O 0.61208881 0.38629618 0.38629619 1 24 O 0.50000026 0.00000122 0.49999896 2 25 Zn 0.74702563 0.25071126 0.50417773 2 26 Zn 0.50050968 0.25011111 0.74988889 2 27 Zn 0.75023413 -0.00052358 0.74998570 2 28 Zn 0.62326898 0.12502193 0.62562056 1 29 O 0.87447641 0.37511934 0.62488059 1 30 O 0.87501611 0.12587737 0.87412408 1 31 O 0.62326896 0.37437854 0.87497926 1 32 O -0.00000129 0.50000055 -0.00000173 2 33 Zn 0.24976423 0.74998377 0.00052556 2 34 Zn 0.00206614 0.74984159 0.25015821 2 35 Zn 0.25297479 0.49582122 0.25071149 2 36 Zn 0.12806640 0.62303229 0.12751131 1 37 O 0.37589393 0.87344761 0.12655171 1 38 O 0.38791086 0.61370331 0.38629637 1 39 O 0.12806631 0.87248884 0.37696599 1 40 O 0.00000087 0.50000063 0.50000018 2 41 Zn 0.25297577 0.74928876 0.50417787 2 42 Zn -0.00206431 0.74984198 0.74984189 2 43 Zn 0.25297561 0.50417844 0.74928881 2 44 Zn 0.12552408 0.62488082 0.62488042 1 45 O 0.37673156 0.87497941 0.62562164 1 46 O 0.37673115 0.62562194 0.87497937 1 47 O 0.12498448 0.87412332 0.87412391 1 48 O 0.49999964 0.49999956 0.00000121 2 49 Zn 0.75023569 0.74998437 -0.00052282 2 50 Zn 0.50050890 0.74988892 0.25011103 2 51 Zn 0.74702524 0.50417857 0.25071127 2 52 Zn 0.62326908 0.62562164 0.12502105 1 53 O 0.87501568 0.87412330 0.12587689 1 54 O 0.87447627 0.62488130 0.37511968 1 55 O 0.62326878 0.87497875 0.37437862 1 56 O 0.74702452 0.74928863 0.49582262 2 57 Zn 0.49949148 0.74988883 0.74988888 2 58 Zn 0.74702473 0.49582178 0.74928850 2 59 Zn 0.61208828 0.61370272 0.61370292 1 60 O 0.87193366 0.87248871 0.62303514 1 61 O 0.87193337 0.62303401 0.87248851 1 62 O 0.62410723 0.87344874 0.87344852 1 63 O 0.49999964 0.49999959 0.49999944 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 8 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.1946 -60053.1937 -60053.2150 0.0009 -3.4651 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.1946 -60053.1941 -60053.2155 0.0014 -3.4653 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1944 -60053.1939 -60053.2152 0.0004 -3.4652 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1943 siesta: Atomic forces (eV/Ang): 1 0.000029 0.000257 0.000279 2 -0.029816 0.000112 -0.018541 3 -0.002798 0.020156 0.020106 4 -0.029753 -0.018642 0.000024 5 -0.033240 0.001623 0.001591 6 -0.011851 -0.029822 -0.007454 7 -0.011736 -0.007376 -0.029778 8 0.011206 -0.024087 -0.024080 9 -0.000100 -0.000234 0.000046 10 -0.036291 -0.020471 0.052711 11 0.002765 0.020090 -0.020092 12 -0.029831 0.018602 0.000009 13 0.012619 -0.019242 -0.030696 14 -0.036232 0.037571 -0.037580 15 -0.046179 -0.010427 0.010346 16 0.012589 0.030740 0.019167 17 -0.000038 -0.000211 -0.000186 18 0.029789 0.000095 0.018532 19 -0.001142 -0.024148 -0.024132 20 0.029698 0.018620 0.000006 21 0.046157 -0.010554 -0.010472 22 -0.012624 0.030731 -0.019160 23 -0.012721 -0.019249 0.030697 24 0.036242 0.037605 0.037576 25 0.000004 0.000204 -0.000169 26 0.036315 -0.020426 -0.052699 27 0.001104 -0.024136 0.024173 28 0.029868 -0.018281 -0.000302 29 0.011799 -0.007470 0.029792 30 -0.011197 -0.024093 0.024098 31 0.033327 0.001588 -0.001532 32 0.011759 -0.029764 0.007415 33 -0.000059 0.000148 -0.000248 34 -0.029883 -0.000093 0.018526 35 0.002797 -0.020125 0.020084 36 -0.036274 0.052699 -0.020479 37 0.012545 -0.030690 -0.019190 38 -0.046268 0.010561 -0.010402 39 -0.036213 -0.037582 0.037577 40 0.012675 0.019190 0.030712 41 0.000009 0.000038 0.000004 42 -0.036154 0.020439 -0.052639 43 -0.002750 -0.020101 -0.020059 44 -0.036131 -0.052660 0.020391 45 0.011281 0.024084 0.024078 46 -0.011710 0.007392 0.029718 47 -0.011725 0.029744 0.007415 48 -0.033383 -0.001537 -0.001501 49 -0.000025 -0.000137 0.000188 50 0.029829 -0.000067 -0.018578 51 0.001099 0.024103 -0.024094 52 0.036305 -0.052719 -0.020409 53 0.011710 0.029701 -0.007393 54 0.033362 -0.001568 0.001639 55 -0.011247 0.024066 -0.024074 56 0.011749 0.007403 -0.029746 57 0.036308 0.020473 0.052672 58 -0.001079 0.024116 0.024132 59 0.036272 0.052669 0.020454 60 0.036209 -0.037559 -0.037579 61 -0.012759 0.019214 -0.030695 62 -0.012683 -0.030609 0.019164 63 0.046218 0.010232 0.010377 64 -0.000005 -0.000045 -0.000021 ---------------------------------------- Tot -0.000259 0.000141 -0.000277 ---------------------------------------- Max 0.052719 Res 0.023915 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.052719 constrained Stress-tensor-Voigt (kbar): -34.99 -44.79 -44.78 0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60032.4825 Target enthalpy (eV/cell) -60053.2156 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 6 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 7 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 8 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 13 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 16 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 21 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 22 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 23 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 30 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 31 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 32 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 37 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 38 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 39 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 46 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 47 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 48 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 53 6.811 1.856 -0.042 1.760 1.755 1.752 -0.102 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 54 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 55 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 56 6.811 1.856 -0.042 1.755 1.760 1.752 -0.101 -0.102 -0.101 0.005 0.005 0.009 0.005 0.009 60 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.799 1.858 -0.041 1.751 1.755 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.799 1.858 -0.041 1.755 1.751 1.742 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.008 63 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.215 0.414 0.198 1.974 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.228 0.228 0.233 2 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.226 0.226 0.233 4 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 9 11.215 0.423 0.193 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.227 0.223 0.233 10 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.226 0.226 0.233 12 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 17 11.206 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.228 18 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 25 11.194 0.384 0.211 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.005 0.006 0.004 0.229 0.227 0.230 26 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 33 11.215 0.423 0.193 1.974 1.975 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.223 0.227 0.233 34 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.226 0.226 0.233 36 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.197 0.396 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.225 0.225 0.233 42 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.226 0.226 0.233 44 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.194 0.384 0.211 1.973 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.230 50 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.185 0.375 0.222 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.106 0.506 0.032 0.203 0.203 0.210 0.098 0.098 0.097 0.136 0.132 0.126 0.136 0.128 mulliken: Qtot = 567.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0132 * Maximum dynamic memory allocated = 92 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 0.00000136 0.00000712 0.00000856 2 1 Zn 0.24922445 0.25000970 -0.00095383 2 2 Zn -0.00236987 0.25051184 0.25051103 2 3 Zn 0.24922539 -0.00095324 0.25000796 2 4 Zn 0.12438403 0.12596051 0.12595939 1 5 O 0.37665071 0.37372729 0.12480618 1 6 O 0.37665310 0.12480759 0.37372814 1 7 O 0.12572057 0.37468283 0.37468329 1 8 O -0.00000334 -0.00000577 0.50000087 2 9 Zn 0.25256929 0.25034812 0.49662944 2 10 Zn 0.00236983 0.25051030 0.74948928 2 11 Zn 0.24922399 0.00095254 0.74999183 2 12 Zn 0.12845150 0.12724339 0.62230489 1 13 O 0.38732508 0.38698470 0.61301494 1 14 O 0.37507892 0.12634587 0.87365239 1 15 O 0.12845146 0.37769517 0.87275498 1 16 O 0.49999977 -0.00000640 -0.00000592 2 17 Zn 0.75077472 0.25000954 0.00095410 2 18 Zn 0.49959888 0.24959630 0.24959624 2 19 Zn 0.75077226 0.00095296 0.25000802 2 20 Zn 0.62491970 0.12634414 0.12634570 1 21 O 0.87154846 0.37769505 0.12724475 1 22 O 0.87154696 0.12724317 0.37769352 1 23 O 0.61267478 0.38698508 0.38698456 1 24 O 0.50000034 0.00000495 0.49999584 2 25 Zn 0.74743200 0.25034879 0.50337022 2 26 Zn 0.50040089 0.24959645 0.75040417 2 27 Zn 0.75077472 -0.00094750 0.74998872 2 28 Zn 0.62334761 0.12480726 0.62627062 1 29 O 0.87427967 0.37468300 0.62531706 1 30 O 0.87561797 0.12595937 0.87404323 1 31 O 0.62334692 0.37372890 0.87519320 1 32 O -0.00000243 0.50000323 -0.00000630 2 33 Zn 0.24922293 0.74999012 0.00095370 2 34 Zn 0.00236982 0.74948874 0.25051028 2 35 Zn 0.25256913 0.49662864 0.25034816 2 36 Zn 0.12845036 0.62230450 0.12724461 1 37 O 0.37507796 0.87365524 0.12634693 1 38 O 0.38732535 0.61301480 0.38698477 1 39 O 0.12845255 0.87275551 0.37769402 1 40 O 0.00000110 0.50000137 0.50000027 2 41 Zn 0.25257226 0.74965146 0.50337146 2 42 Zn -0.00236700 0.74948959 0.74949028 2 43 Zn 0.25257246 0.50337167 0.74965064 2 44 Zn 0.12572237 0.62531702 0.62531651 1 45 O 0.37665452 0.87519296 0.62627045 1 46 O 0.37665377 0.62627123 0.87519335 1 47 O 0.12438169 0.87404235 0.87404364 1 48 O 0.49999914 0.49999707 0.00000466 2 49 Zn 0.75077599 0.74999126 -0.00095160 2 50 Zn 0.50039994 0.75040294 0.24959715 2 51 Zn 0.74743140 0.50337075 0.25034910 2 52 Zn 0.62334626 0.62627020 0.12480756 1 53 O 0.87561809 0.87404172 0.12595974 1 54 O 0.87427861 0.62531726 0.37468369 1 55 O 0.62334652 0.87519243 0.37372933 1 56 O 0.74743069 0.74965193 0.49662967 2 57 Zn 0.49960086 0.75040316 0.75040348 2 58 Zn 0.74743032 0.49662872 0.74965143 2 59 Zn 0.61267369 0.61301462 0.61301450 1 60 O 0.87154592 0.87275579 0.62230749 1 61 O 0.87154691 0.62230778 0.87275466 1 62 O 0.62492251 0.87365062 0.87365293 1 63 O 0.49999954 0.49999872 0.49999896 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 9 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.1947 -60053.1811 -60053.2025 0.0121 -3.4669 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.1964 -60053.1846 -60053.2059 0.0048 -3.4667 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1921 -60053.1857 -60053.2068 0.0027 -3.4667 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1901 -60053.1878 -60053.2090 0.0010 -3.4664 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.1901 -60053.1879 -60053.2092 0.0010 -3.4664 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.1898 -60053.1885 -60053.2098 0.0005 -3.4667 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1890 siesta: Atomic forces (eV/Ang): 1 0.000026 0.000528 0.000843 2 -0.060418 -0.008746 0.029239 3 -0.016505 -0.045035 -0.044883 4 -0.060403 0.029535 -0.008429 5 -0.025421 0.015744 0.015803 6 -0.026980 0.039149 0.007269 7 -0.027237 0.007121 0.039093 8 -0.020406 0.034985 0.034951 9 -0.000146 -0.000642 0.000026 10 0.090641 0.044523 -0.125723 11 0.016508 -0.044970 0.044900 12 -0.060463 -0.029676 0.008446 13 -0.080520 0.003334 0.045597 14 -0.005545 -0.094592 0.094451 15 -0.001300 -0.006594 0.006777 16 -0.080317 -0.045637 -0.003494 17 0.000004 -0.000607 -0.000602 18 0.060289 -0.008739 -0.029335 19 0.018134 0.096315 0.096211 20 0.059782 -0.029598 -0.008562 21 0.001060 -0.006512 -0.006830 22 0.080487 -0.045617 0.003244 23 0.080509 0.003387 -0.045703 24 0.005577 -0.094615 -0.094564 25 -0.000021 0.000355 -0.000328 26 -0.090723 0.044564 0.125697 27 -0.018047 0.096363 -0.096426 28 0.060115 0.029998 0.009260 29 0.026904 0.007262 -0.039224 30 0.020472 0.035023 -0.034920 31 0.025539 0.015592 -0.015658 32 0.027007 0.039199 -0.006993 33 -0.000167 0.000207 -0.000695 34 -0.060303 0.008810 -0.029473 35 0.016444 0.044972 -0.044837 36 0.090640 -0.125718 0.044587 37 -0.080375 0.045583 0.003314 38 -0.001202 0.006296 -0.006747 39 -0.005620 0.094355 -0.094565 40 -0.080409 -0.003506 -0.045660 41 0.000054 0.000245 0.000163 42 0.090748 -0.044438 0.125665 43 -0.016475 0.045040 0.044823 44 0.090734 0.125669 -0.044404 45 -0.020503 -0.034865 -0.034868 46 -0.026944 -0.006780 -0.039107 47 -0.026972 -0.039223 -0.006883 48 -0.025654 -0.015483 -0.015508 49 -0.000080 -0.000183 0.000457 50 0.060432 0.008654 0.029740 51 -0.017986 -0.096161 0.096179 52 -0.090772 0.125762 0.044487 53 0.027118 -0.039025 0.007077 54 0.025488 -0.015593 0.015589 55 0.020549 -0.034908 0.034958 56 0.027015 -0.007005 0.039112 57 -0.090870 -0.044628 -0.125720 58 0.017949 -0.096334 -0.096405 59 -0.090819 -0.125707 -0.044615 60 0.005606 0.094340 0.094386 61 0.080481 -0.003527 0.045845 62 0.080401 0.045722 -0.003540 63 0.001549 0.006850 0.006515 64 0.000064 0.000102 0.000094 ---------------------------------------- Tot -0.001275 0.000922 0.000097 ---------------------------------------- Max 0.125762 Res 0.051665 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.125762 constrained Stress-tensor-Voigt (kbar): -34.88 -44.88 -44.88 0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60032.4647 Target enthalpy (eV/cell) -60053.2103 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.801 1.859 -0.042 1.752 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 6 6.810 1.856 -0.042 1.758 1.755 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 7 6.810 1.856 -0.042 1.755 1.758 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 8 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 13 6.802 1.858 -0.042 1.752 1.756 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.805 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 16 6.802 1.858 -0.042 1.756 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 21 6.805 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 22 6.802 1.858 -0.042 1.756 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 23 6.802 1.858 -0.042 1.752 1.756 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.810 1.856 -0.042 1.755 1.758 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 30 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 31 6.801 1.859 -0.042 1.752 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 32 6.810 1.856 -0.042 1.758 1.755 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 37 6.802 1.858 -0.042 1.756 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 38 6.805 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 39 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.802 1.858 -0.042 1.752 1.756 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 46 6.810 1.856 -0.042 1.755 1.758 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 47 6.810 1.856 -0.042 1.758 1.755 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 48 6.801 1.859 -0.042 1.752 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 53 6.810 1.856 -0.042 1.758 1.755 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 54 6.801 1.859 -0.042 1.752 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 55 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 56 6.810 1.856 -0.042 1.755 1.758 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 60 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.802 1.858 -0.042 1.752 1.756 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.802 1.858 -0.042 1.756 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 63 6.805 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.216 0.412 0.199 1.974 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.229 0.229 0.233 2 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.210 0.409 0.200 1.974 1.975 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 9 11.210 0.417 0.196 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.227 0.222 0.232 10 11.191 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.210 0.409 0.200 1.974 1.975 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 17 11.206 0.410 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.228 18 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 25 11.198 0.389 0.209 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.005 0.006 0.004 0.229 0.228 0.231 26 11.191 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 33 11.210 0.417 0.196 1.974 1.975 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.222 0.227 0.232 34 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.210 0.409 0.200 1.974 1.975 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.191 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.204 0.405 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.226 0.226 0.233 42 11.191 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.210 0.409 0.200 1.974 1.975 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.191 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.198 0.389 0.209 1.973 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.229 0.231 50 11.207 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.191 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.191 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.191 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.094 0.500 0.033 0.203 0.203 0.208 0.097 0.097 0.098 0.135 0.131 0.126 0.135 0.128 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 93 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 0.00000101 0.00000422 0.00000537 2 1 Zn 0.24954509 0.25001329 -0.00069951 2 2 Zn -0.00218957 0.25030200 0.25030172 2 3 Zn 0.24954538 -0.00069800 0.25001252 2 4 Zn 0.12474039 0.12591147 0.12591072 1 5 O 0.37669797 0.37411361 0.12493362 1 6 O 0.37669917 0.12493421 0.37411398 1 7 O 0.12560365 0.37494184 0.37494221 1 8 O -0.00000222 -0.00000320 0.50000040 2 9 Zn 0.25281026 0.25056377 0.49614993 2 10 Zn 0.00218984 0.25030120 0.74969840 2 11 Zn 0.24954481 0.00069772 0.74998699 2 12 Zn 0.12822277 0.12740227 0.62273697 1 13 O 0.38767288 0.38657610 0.61342366 1 14 O 0.37556246 0.12646780 0.87353134 1 15 O 0.12822302 0.37726262 0.87259695 1 16 O 0.50000014 -0.00000399 -0.00000377 2 17 Zn 0.75045438 0.25001329 0.00069984 2 18 Zn 0.49953465 0.24990195 0.24990174 2 19 Zn 0.75045290 0.00069794 0.25001271 2 20 Zn 0.62443644 0.12646738 0.12646804 1 21 O 0.87177725 0.37726256 0.12740276 1 22 O 0.87177673 0.12740214 0.37726146 1 23 O 0.61232690 0.38657610 0.38657589 1 24 O 0.50000029 0.00000274 0.49999769 2 25 Zn 0.74719075 0.25056398 0.50384962 2 26 Zn 0.50046547 0.24990199 0.75009826 2 27 Zn 0.75045379 -0.00069583 0.74998693 2 28 Zn 0.62330093 0.12493471 0.62588470 1 29 O 0.87439647 0.37494205 0.62505794 1 30 O 0.87526066 0.12591069 0.87409123 1 31 O 0.62330064 0.37411458 0.87506619 1 32 O -0.00000175 0.50000164 -0.00000359 2 33 Zn 0.24954429 0.74998635 0.00069952 2 34 Zn 0.00218953 0.74969822 0.25030126 2 35 Zn 0.25280996 0.49614929 0.25056386 2 36 Zn 0.12822241 0.62273657 0.12740294 1 37 O 0.37556238 0.87353198 0.12646851 1 38 O 0.38767296 0.61342356 0.38657608 1 39 O 0.12822325 0.87259720 0.37726180 1 40 O 0.00000096 0.50000093 0.50000022 2 41 Zn 0.25281181 0.74943613 0.50385021 2 42 Zn -0.00218730 0.74969880 0.74969902 2 43 Zn 0.25281180 0.50385063 0.74943583 2 44 Zn 0.12560465 0.62505806 0.62505762 1 45 O 0.37670026 0.87506618 0.62588527 1 46 O 0.37669971 0.62588576 0.87506632 1 47 O 0.12473956 0.87409042 0.87409129 1 48 O 0.49999944 0.49999855 0.00000261 2 49 Zn 0.75045522 0.74998717 -0.00069704 2 50 Zn 0.50046463 0.75009778 0.24990223 2 51 Zn 0.74719027 0.50385033 0.25056411 2 52 Zn 0.62330044 0.62588516 0.12493430 1 53 O 0.87526045 0.87409015 0.12591056 1 54 O 0.87439596 0.62505844 0.37494253 1 55 O 0.62330037 0.87506557 0.37411480 1 56 O 0.74718955 0.74943625 0.49615054 2 57 Zn 0.49953592 0.75009781 0.75009797 2 58 Zn 0.74718953 0.49614966 0.74943597 2 59 Zn 0.61232615 0.61342313 0.61342320 1 60 O 0.87177611 0.87259723 0.62273948 1 61 O 0.87177634 0.62273893 0.87259665 1 62 O 0.62443850 0.87353077 0.87353157 1 63 O 0.49999960 0.49999924 0.49999925 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 10 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.1998 -60053.1990 -60053.2202 0.0137 -3.4656 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2002 -60053.1961 -60053.2174 0.0030 -3.4658 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1988 -60053.1971 -60053.2185 0.0026 -3.4658 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1984 -60053.1975 -60053.2189 0.0006 -3.4659 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.1984 -60053.1975 -60053.2188 0.0006 -3.4658 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.1979 -60053.1974 -60053.2187 0.0003 -3.4657 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1978 siesta: Atomic forces (eV/Ang): 1 0.000017 0.000376 0.000452 2 -0.042336 -0.001967 -0.002133 3 -0.009255 -0.017873 -0.017838 4 -0.042339 -0.001922 -0.001848 5 -0.029301 0.007177 0.007193 6 -0.019777 -0.001703 -0.000635 7 -0.019789 -0.000730 -0.001747 8 -0.000784 -0.000262 -0.000223 9 -0.000103 -0.000466 0.000018 10 0.013737 0.003995 -0.019954 11 0.009229 -0.017894 0.017860 12 -0.042401 0.001847 0.001890 13 -0.026260 -0.009951 0.001413 14 -0.021555 -0.015739 0.015703 15 -0.027445 -0.009396 0.009415 16 -0.026178 -0.001407 0.009844 17 -0.000020 -0.000357 -0.000335 18 0.042273 -0.001960 0.002085 19 0.009360 0.047353 0.047313 20 0.042218 0.001900 -0.001897 21 0.027332 -0.009474 -0.009546 22 0.026223 -0.001406 -0.009952 23 0.026209 -0.009912 -0.001455 24 0.021595 -0.015726 -0.015744 25 -0.000006 0.000247 -0.000238 26 -0.013749 0.004072 0.019952 27 -0.009346 0.047380 -0.047374 28 0.042365 -0.001715 0.002039 29 0.019619 -0.000762 0.001595 30 0.000816 -0.000231 0.000253 31 0.029376 0.007106 -0.007140 32 0.019589 -0.001593 0.000872 33 -0.000095 0.000096 -0.000497 34 -0.042327 0.002004 0.002025 35 0.009231 0.017876 -0.017840 36 0.013769 -0.019960 0.004035 37 -0.026245 0.001430 -0.009937 38 -0.027448 0.009361 -0.009428 39 -0.021599 0.015647 -0.015770 40 -0.026185 0.009860 -0.001422 41 0.000032 0.000066 0.000021 42 0.013776 -0.003965 0.019939 43 -0.009186 0.017928 0.017861 44 0.013778 0.019935 -0.003977 45 -0.000782 0.000271 0.000284 46 -0.019524 0.000915 0.001597 47 -0.019557 0.001579 0.000917 48 -0.029465 -0.007010 -0.007017 49 -0.000044 -0.000203 0.000244 50 0.042385 0.001930 -0.001796 51 -0.009382 -0.047342 0.047347 52 -0.013806 0.019974 0.004030 53 0.019609 0.001634 -0.000817 54 0.029398 -0.007083 0.007143 55 0.000814 0.000264 -0.000238 56 0.019583 0.000832 -0.001602 57 -0.013818 -0.004047 -0.019972 58 0.009371 -0.047402 -0.047415 59 -0.013817 -0.019974 -0.004043 60 0.021618 0.015677 0.015712 61 0.026187 0.009837 0.001509 62 0.026167 0.001502 0.009836 63 0.027545 0.009401 0.009318 64 0.000021 0.000012 0.000027 ---------------------------------------- Tot -0.000685 0.000052 -0.000089 ---------------------------------------- Max 0.047415 Res 0.017861 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.047415 constrained Stress-tensor-Voigt (kbar): -34.93 -44.73 -44.73 0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60032.5137 Target enthalpy (eV/cell) -60053.2191 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 6 6.811 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 7 6.811 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 8 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 13 6.800 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 16 6.800 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 21 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 22 6.800 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 23 6.800 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.811 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 30 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 31 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 32 6.811 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 37 6.800 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 38 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 39 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.800 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 46 6.811 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 47 6.811 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 48 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 53 6.811 1.856 -0.042 1.759 1.755 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 54 6.801 1.859 -0.042 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 55 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 56 6.811 1.856 -0.042 1.755 1.759 1.751 -0.101 -0.101 -0.101 0.005 0.005 0.009 0.005 0.009 60 6.788 1.821 -0.027 1.749 1.749 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.800 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.800 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 63 6.804 1.858 -0.042 1.753 1.753 1.750 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.216 0.413 0.199 1.974 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.229 0.229 0.233 2 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.209 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 9 11.213 0.420 0.194 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.227 0.222 0.233 10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.209 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 17 11.206 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.228 18 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 25 11.196 0.386 0.210 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.005 0.006 0.004 0.229 0.227 0.231 26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 33 11.213 0.420 0.194 1.974 1.975 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.222 0.227 0.233 34 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.209 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.199 0.400 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.225 0.225 0.233 42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.209 0.408 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.196 0.386 0.210 1.973 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.231 50 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.186 0.377 0.221 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.101 0.503 0.032 0.203 0.203 0.209 0.098 0.098 0.097 0.136 0.132 0.126 0.136 0.128 mulliken: Qtot = 567.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0053 * Maximum dynamic memory allocated = 93 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 0.00000130 0.00000853 0.00001042 2 1 Zn 0.24907224 0.24999606 -0.00083311 2 2 Zn -0.00234351 0.25025666 0.25025640 2 3 Zn 0.24907280 -0.00083035 0.24999578 2 4 Zn 0.12435144 0.12599085 0.12599005 1 5 O 0.37652413 0.37392285 0.12487011 1 6 O 0.37652578 0.12487033 0.37392308 1 7 O 0.12565127 0.37482091 0.37482163 1 8 O -0.00000353 -0.00000807 0.50000076 2 9 Zn 0.25280538 0.25049647 0.49621183 2 10 Zn 0.00234343 0.25025535 0.74974397 2 11 Zn 0.24907138 0.00082928 0.75000418 2 12 Zn 0.12812569 0.12725051 0.62254991 1 13 O 0.38734745 0.38663886 0.61336055 1 14 O 0.37512943 0.12633739 0.87366149 1 15 O 0.12812644 0.37744995 0.87274747 1 16 O 0.49999981 -0.00000793 -0.00000741 2 17 Zn 0.75092661 0.24999604 0.00083303 2 18 Zn 0.49963613 0.25013694 0.25013650 2 19 Zn 0.75092425 0.00083002 0.24999553 2 20 Zn 0.62486847 0.12633575 0.12633625 1 21 O 0.87187402 0.37744987 0.12725139 1 22 O 0.87187294 0.12725064 0.37744818 1 23 O 0.61265268 0.38663915 0.38663865 1 24 O 0.50000027 0.00000571 0.49999496 2 25 Zn 0.74719566 0.25049751 0.50378775 2 26 Zn 0.50036393 0.25013726 0.74986322 2 27 Zn 0.75092700 -0.00082491 0.75000391 2 28 Zn 0.62347329 0.12487019 0.62607442 1 29 O 0.87434916 0.37482135 0.62517885 1 30 O 0.87565063 0.12598934 0.87401263 1 31 O 0.62347259 0.37392498 0.87513138 1 32 O -0.00000280 0.50000313 -0.00000877 2 33 Zn 0.24907118 0.75000396 0.00083220 2 34 Zn 0.00234328 0.74974375 0.25025580 2 35 Zn 0.25280538 0.49621107 0.25049686 2 36 Zn 0.12812509 0.62254964 0.12725154 1 37 O 0.37512892 0.87366272 0.12633801 1 38 O 0.38734728 0.61335999 0.38663864 1 39 O 0.12812700 0.87274798 0.37744886 1 40 O 0.00000127 0.50000165 0.50000041 2 41 Zn 0.25280788 0.74950352 0.50378853 2 42 Zn -0.00234043 0.74974487 0.74974478 2 43 Zn 0.25280798 0.50378882 0.74950288 2 44 Zn 0.12565265 0.62517904 0.62517866 1 45 O 0.37652906 0.87513160 0.62607466 1 46 O 0.37652816 0.62607515 0.87513188 1 47 O 0.12434865 0.87401281 0.87401382 1 48 O 0.49999897 0.49999626 0.00000549 2 49 Zn 0.75092851 0.75000434 -0.00082808 2 50 Zn 0.50036276 0.74986265 0.25013744 2 51 Zn 0.74719470 0.50378856 0.25049739 2 52 Zn 0.62347233 0.62607479 0.12486967 1 53 O 0.87565074 0.87401180 0.12598973 1 54 O 0.87434837 0.62517929 0.37482187 1 55 O 0.62347221 0.87513037 0.37392523 1 56 O 0.74719389 0.74950315 0.49621212 2 57 Zn 0.49963782 0.74986229 0.74986242 2 58 Zn 0.74719371 0.49621120 0.74950280 2 59 Zn 0.61265195 0.61335991 0.61336017 1 60 O 0.87187196 0.87274794 0.62255322 1 61 O 0.87187239 0.62255299 0.87274710 1 62 O 0.62487251 0.87366027 0.87366110 1 63 O 0.49999973 0.49999910 0.49999933 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 11 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2012 -60053.1928 -60053.2141 0.0040 -3.4659 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2043 -60053.1986 -60053.2200 0.0052 -3.4662 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2003 -60053.1956 -60053.2168 0.0016 -3.4660 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2002 -60053.1960 -60053.2174 0.0013 -3.4660 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2003 -60053.1989 -60053.2203 0.0005 -3.4658 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1999 siesta: Atomic forces (eV/Ang): 1 0.000034 0.000674 0.001051 2 -0.048629 -0.005787 0.007976 3 -0.001045 0.010594 0.010615 4 -0.048616 0.008278 -0.005738 5 -0.017368 -0.000329 -0.000346 6 -0.004646 0.007529 -0.002812 7 -0.004737 -0.002778 0.007546 8 -0.011976 0.012411 0.012379 9 -0.000212 -0.000792 0.000049 10 0.006100 0.004702 -0.040968 11 0.001002 0.010514 -0.010625 12 -0.048711 -0.008461 0.005696 13 -0.023886 0.017219 0.007498 14 0.011533 -0.012565 0.012482 15 0.003774 0.017407 -0.017477 16 -0.023773 -0.007625 -0.017390 17 -0.000036 -0.000745 -0.000724 18 0.048534 -0.005790 -0.008054 19 0.019544 -0.040969 -0.040998 20 0.048398 -0.008336 -0.005784 21 -0.003979 0.017433 0.017384 22 0.023874 -0.007506 0.017223 23 0.023828 0.017185 -0.007582 24 -0.011520 -0.012560 -0.012540 25 -0.000043 0.000515 -0.000427 26 -0.006160 0.004691 0.040989 27 -0.019467 -0.040909 0.040913 28 0.048870 0.008239 0.006141 29 0.004614 -0.002755 -0.007551 30 0.012018 0.012400 -0.012328 31 0.017652 -0.000463 0.000604 32 0.004696 0.007552 0.002876 33 -0.000166 0.000251 -0.000861 34 -0.048743 0.005704 -0.008207 35 0.000990 -0.010603 0.010545 36 0.005574 -0.040127 0.004152 37 -0.023850 0.007521 0.017238 38 0.003808 -0.017534 0.017468 39 0.011522 0.012481 -0.012510 40 -0.023746 -0.017389 -0.007620 41 0.000088 0.000330 0.000069 42 0.005842 -0.004113 0.040194 43 -0.000928 -0.010493 -0.010532 44 0.005838 0.040215 -0.004082 45 -0.011941 -0.012300 -0.012315 46 -0.004609 0.002977 -0.007585 47 -0.004650 -0.007561 0.002946 48 -0.017772 0.000650 0.000667 49 -0.000135 -0.000286 0.000592 50 0.048667 0.005792 0.008528 51 -0.019557 0.040947 -0.040954 52 -0.005708 0.040186 0.004083 53 0.004756 -0.007487 -0.002806 54 0.017582 0.000558 -0.000509 55 0.012021 -0.012330 0.012353 56 0.004667 0.002825 0.007528 57 -0.006312 -0.004719 -0.041002 58 0.019487 0.040894 0.040895 59 -0.005825 -0.040190 -0.004133 60 -0.011493 0.012452 0.012459 61 0.023649 -0.017376 0.007720 62 0.023697 0.007659 -0.017489 63 -0.003537 -0.017431 -0.017577 64 0.000011 0.000007 -0.000007 ---------------------------------------- Tot -0.001107 0.000481 -0.000673 ---------------------------------------- Max 0.048870 Res 0.018331 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.048870 constrained Stress-tensor-Voigt (kbar): -34.56 -44.55 -44.55 0.00 -0.00 0.00 (Free)E + p*V (eV/cell) -60032.6387 Target enthalpy (eV/cell) -60053.2213 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 6 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 7 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 8 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 13 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.804 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 21 6.804 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 23 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 30 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 31 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 32 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 37 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 38 6.804 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 46 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 47 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 48 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 53 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 54 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 55 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 56 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 60 6.788 1.821 -0.027 1.748 1.748 1.748 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 63 6.804 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.215 0.411 0.200 1.974 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.229 0.229 0.233 2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.209 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 9 11.211 0.417 0.196 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.227 0.222 0.233 10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.209 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 17 11.206 0.410 0.199 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.228 18 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 25 11.197 0.389 0.209 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.005 0.006 0.004 0.229 0.227 0.231 26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 33 11.211 0.417 0.196 1.974 1.975 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.222 0.227 0.233 34 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.209 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.201 0.403 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.225 0.225 0.233 42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.209 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.197 0.389 0.209 1.973 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.231 50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.188 0.380 0.220 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.103 0.505 0.032 0.203 0.203 0.209 0.098 0.098 0.098 0.136 0.132 0.126 0.136 0.128 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 94 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 0.00000176 0.00001543 0.00001848 2 1 Zn 0.24831567 0.24996848 -0.00104687 2 2 Zn -0.00258981 0.25018410 0.25018389 2 3 Zn 0.24831668 -0.00104212 0.24996900 2 4 Zn 0.12372911 0.12611786 0.12611698 1 5 O 0.37624598 0.37361763 0.12476849 1 6 O 0.37624837 0.12476811 0.37361765 1 7 O 0.12572746 0.37462742 0.37462870 1 8 O -0.00000562 -0.00001586 0.50000135 2 9 Zn 0.25279755 0.25038880 0.49631088 2 10 Zn 0.00258918 0.25018199 0.74981688 2 11 Zn 0.24831388 0.00103978 0.75003170 2 12 Zn 0.12797037 0.12700769 0.62225060 1 13 O 0.38682676 0.38673929 0.61325959 1 14 O 0.37443658 0.12612873 0.87386974 1 15 O 0.12797191 0.37774969 0.87298831 1 16 O 0.49999930 -0.00001423 -0.00001324 2 17 Zn 0.75168218 0.24996843 0.00104613 2 18 Zn 0.49979850 0.25051293 0.25051210 2 19 Zn 0.75167842 0.00104135 0.24996803 2 20 Zn 0.62555972 0.12612516 0.12612540 1 21 O 0.87202884 0.37774957 0.12700920 1 22 O 0.87202688 0.12700824 0.37774694 1 23 O 0.61317392 0.38674002 0.38673907 1 24 O 0.50000023 0.00001047 0.49999058 2 25 Zn 0.74720353 0.25039116 0.50368876 2 26 Zn 0.50020147 0.25051367 0.74948715 2 27 Zn 0.75168413 -0.00103143 0.75003108 2 28 Zn 0.62374907 0.12476697 0.62637797 1 29 O 0.87427345 0.37462824 0.62537230 1 30 O 0.87627458 0.12611518 0.87388686 1 31 O 0.62374772 0.37362163 0.87523568 1 32 O -0.00000446 0.50000552 -0.00001707 2 33 Zn 0.24831421 0.75003213 0.00104447 2 34 Zn 0.00258928 0.74981660 0.25018305 2 35 Zn 0.25279806 0.49630992 0.25038966 2 36 Zn 0.12796937 0.62225055 0.12700930 1 37 O 0.37443538 0.87387191 0.12612922 1 38 O 0.38682619 0.61325829 0.38673874 1 39 O 0.12797301 0.87298923 0.37774815 1 40 O 0.00000177 0.50000280 0.50000071 2 41 Zn 0.25280158 0.74961134 0.50368986 2 42 Zn -0.00258544 0.74981858 0.74981800 2 43 Zn 0.25280188 0.50368993 0.74961017 2 44 Zn 0.12572945 0.62537260 0.62537234 1 45 O 0.37625513 0.87523628 0.62637770 1 46 O 0.37625369 0.62637816 0.87523677 1 47 O 0.12372320 0.87388864 0.87388987 1 48 O 0.49999821 0.49999261 0.00001008 2 49 Zn 0.75168576 0.75003181 -0.00103775 2 50 Zn 0.50019978 0.74948643 0.25051377 2 51 Zn 0.74720178 0.50368971 0.25039063 2 52 Zn 0.62374736 0.62637818 0.12476625 1 53 O 0.87627519 0.87388644 0.12611641 1 54 O 0.87427223 0.62537266 0.37462883 1 55 O 0.62374716 0.87523405 0.37362191 1 56 O 0.74720083 0.74961018 0.49631066 2 57 Zn 0.49980084 0.74948546 0.74948554 2 58 Zn 0.74720040 0.49630966 0.74960973 2 59 Zn 0.61317322 0.61325876 0.61325932 1 60 O 0.87202532 0.87298907 0.62225519 1 61 O 0.87202605 0.62225550 0.87298782 1 62 O 0.62556694 0.87386746 0.87386834 1 63 O 0.49999994 0.49999887 0.49999947 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 12 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.1988 -60053.1875 -60053.2089 0.0103 -3.4663 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2063 -60053.1916 -60053.2132 0.0086 -3.4668 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1967 -60053.1911 -60053.2123 0.0060 -3.4666 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1967 -60053.1914 -60053.2128 0.0055 -3.4665 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.1963 -60053.1945 -60053.2159 0.0012 -3.4663 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.1963 -60053.1959 -60053.2173 0.0002 -3.4664 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1959 siesta: Atomic forces (eV/Ang): 1 -0.000212 0.001278 0.001892 2 -0.048545 -0.019237 0.023940 3 -0.010307 0.041147 0.041156 4 -0.048575 0.024292 -0.019269 5 0.003467 -0.013085 -0.013091 6 0.018586 0.024805 -0.004092 7 0.018552 -0.003889 0.024881 8 -0.028020 0.031960 0.031925 9 -0.000439 -0.001627 0.000127 10 -0.003402 0.006363 -0.078122 11 0.010287 0.040975 -0.041220 12 -0.048964 -0.024893 0.019068 13 -0.021364 0.061978 0.017729 14 0.064718 -0.003900 0.003819 15 0.052152 0.059111 -0.059270 16 -0.021086 -0.018038 -0.062262 17 -0.000046 -0.001766 -0.001712 18 0.048450 -0.019230 -0.024061 19 0.039446 -0.123423 -0.123440 20 0.048373 -0.024335 -0.019253 21 -0.052507 0.059170 0.059179 22 0.021321 -0.017725 0.061957 23 0.021332 0.061975 -0.017809 24 -0.064790 -0.003958 -0.003847 25 -0.000118 0.001043 -0.000843 26 0.003275 0.006207 0.078192 27 -0.039277 -0.123347 0.123362 28 0.048814 0.025085 0.019520 29 -0.018777 -0.003680 -0.024960 30 0.027997 0.031967 -0.031836 31 -0.003217 -0.013242 0.013695 32 -0.018607 0.024752 0.003948 33 -0.000183 0.000482 -0.001423 34 -0.048740 0.019024 -0.024340 35 0.010252 -0.041190 0.040971 36 -0.003533 -0.078126 0.006349 37 -0.021228 0.017696 0.061991 38 0.052264 -0.059346 0.059268 39 0.064759 0.003866 -0.003802 40 -0.021089 -0.062246 -0.018041 41 0.000156 0.000436 0.000043 42 -0.002915 -0.006371 0.078327 43 -0.010092 -0.040864 -0.040949 44 -0.002935 0.078368 -0.006276 45 -0.027898 -0.031776 -0.031808 46 0.018744 0.004119 -0.024913 47 0.018667 -0.024849 0.004160 48 0.003077 0.013691 0.013699 49 -0.000282 -0.000657 0.001088 50 0.048878 0.019237 0.024989 51 -0.039397 0.123393 -0.123418 52 0.003261 0.078244 0.006195 53 -0.018574 -0.024732 -0.003821 54 -0.003439 0.013510 -0.013364 55 0.027974 -0.031827 0.031889 56 -0.018688 0.003833 0.024785 57 0.002992 -0.006334 -0.078183 58 0.039217 0.123350 0.123397 59 0.003020 -0.078262 -0.006290 60 -0.064721 0.003789 0.003771 61 0.020881 -0.062327 0.018172 62 0.020907 0.018090 -0.062411 63 -0.051781 -0.059133 -0.059410 64 -0.000009 0.000003 -0.000056 ---------------------------------------- Tot -0.001939 -0.000181 -0.000107 ---------------------------------------- Max 0.123440 Res 0.041549 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.123440 constrained Stress-tensor-Voigt (kbar): -34.52 -44.51 -44.51 0.00 0.00 0.00 (Free)E + p*V (eV/cell) -60032.6530 Target enthalpy (eV/cell) -60053.2174 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 6 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 7 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 8 6.805 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 13 6.802 1.858 -0.042 1.752 1.756 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.788 1.821 -0.028 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.802 1.858 -0.042 1.752 1.752 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.802 1.858 -0.042 1.756 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 21 6.802 1.858 -0.042 1.752 1.752 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.802 1.858 -0.042 1.756 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 23 6.802 1.858 -0.042 1.752 1.756 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.788 1.821 -0.028 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 30 6.805 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 31 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 32 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 37 6.802 1.858 -0.042 1.756 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 38 6.802 1.858 -0.042 1.752 1.752 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.788 1.821 -0.028 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.802 1.858 -0.042 1.752 1.756 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.805 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 46 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 47 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 48 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 53 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 54 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 55 6.805 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 56 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 60 6.788 1.821 -0.028 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.802 1.858 -0.042 1.752 1.756 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.802 1.858 -0.042 1.756 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 63 6.802 1.858 -0.042 1.752 1.752 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.214 0.407 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.230 0.230 0.233 2 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 3 11.208 0.406 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.229 0.227 0.232 9 11.207 0.411 0.199 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.227 0.222 0.232 10 11.192 0.388 0.216 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.208 0.406 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.206 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.229 0.227 0.232 17 11.206 0.413 0.197 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.226 0.226 0.228 18 11.206 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 19 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.206 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.229 0.227 0.232 25 11.200 0.393 0.207 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.005 0.006 0.004 0.229 0.227 0.231 26 11.192 0.388 0.216 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.229 0.227 0.232 33 11.207 0.411 0.199 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.222 0.227 0.232 34 11.206 0.402 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 35 11.208 0.406 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.192 0.388 0.216 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.204 0.407 0.199 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.226 0.226 0.233 42 11.192 0.388 0.216 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.208 0.406 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.192 0.388 0.216 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.200 0.393 0.207 1.973 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.231 50 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.232 51 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.192 0.388 0.216 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.388 0.216 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.192 0.388 0.216 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.105 0.508 0.032 0.204 0.204 0.208 0.098 0.098 0.099 0.136 0.132 0.126 0.136 0.128 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 94 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 0.00000133 0.00000898 0.00001094 2 1 Zn 0.24902350 0.24999428 -0.00084688 2 2 Zn -0.00235938 0.25025198 0.25025173 2 3 Zn 0.24902409 -0.00084399 0.24999405 2 4 Zn 0.12431134 0.12599903 0.12599823 1 5 O 0.37650621 0.37390318 0.12486356 1 6 O 0.37650791 0.12486374 0.37390341 1 7 O 0.12565618 0.37480845 0.37480920 1 8 O -0.00000366 -0.00000857 0.50000080 2 9 Zn 0.25280487 0.25048953 0.49621821 2 10 Zn 0.00235926 0.25025062 0.74974867 2 11 Zn 0.24902257 0.00084284 0.75000596 2 12 Zn 0.12811569 0.12723487 0.62253062 1 13 O 0.38731391 0.38664533 0.61335405 1 14 O 0.37508480 0.12632395 0.87367491 1 15 O 0.12811648 0.37746926 0.87276299 1 16 O 0.49999978 -0.00000833 -0.00000779 2 17 Zn 0.75097529 0.24999426 0.00084676 2 18 Zn 0.49964659 0.25016116 0.25016069 2 19 Zn 0.75097284 0.00084364 0.24999376 2 20 Zn 0.62491301 0.12632219 0.12632267 1 21 O 0.87188399 0.37746918 0.12723579 1 22 O 0.87188286 0.12723503 0.37746743 1 23 O 0.61268626 0.38664564 0.38664512 1 24 O 0.50000027 0.00000602 0.49999467 2 25 Zn 0.74719617 0.25049066 0.50378137 2 26 Zn 0.50035347 0.25016151 0.74983899 2 27 Zn 0.75097578 -0.00083821 0.75000566 2 28 Zn 0.62349106 0.12486354 0.62609398 1 29 O 0.87434428 0.37480891 0.62519131 1 30 O 0.87569083 0.12599744 0.87400452 1 31 O 0.62349032 0.37390544 0.87513810 1 32 O -0.00000290 0.50000329 -0.00000931 2 33 Zn 0.24902241 0.75000577 0.00084587 2 34 Zn 0.00235913 0.74974844 0.25025111 2 35 Zn 0.25280491 0.49621744 0.25048996 2 36 Zn 0.12811506 0.62253037 0.12723594 1 37 O 0.37508424 0.87367620 0.12632456 1 38 O 0.38731371 0.61335344 0.38664509 1 39 O 0.12811708 0.87276352 0.37746814 1 40 O 0.00000131 0.50000172 0.50000043 2 41 Zn 0.25280747 0.74951047 0.50378218 2 42 Zn -0.00235622 0.74974962 0.74974950 2 43 Zn 0.25280759 0.50378245 0.74950979 2 44 Zn 0.12565760 0.62519151 0.62519114 1 45 O 0.37651141 0.87513835 0.62609419 1 46 O 0.37651048 0.62609467 0.87513863 1 47 O 0.12430835 0.87400481 0.87400584 1 48 O 0.49999892 0.49999603 0.00000578 2 49 Zn 0.75097730 0.75000611 -0.00084159 2 50 Zn 0.50035226 0.74983841 0.25016169 2 51 Zn 0.74719516 0.50378219 0.25049051 2 52 Zn 0.62349005 0.62609433 0.12486301 1 53 O 0.87569097 0.87400372 0.12599789 1 54 O 0.87434347 0.62519175 0.37480944 1 55 O 0.62348993 0.87513705 0.37390569 1 56 O 0.74719434 0.74951004 0.49621847 2 57 Zn 0.49964832 0.74983801 0.74983814 2 58 Zn 0.74719414 0.49621754 0.74950969 2 59 Zn 0.61268553 0.61335339 0.61335367 1 60 O 0.87188184 0.87276347 0.62253402 1 61 O 0.87188229 0.62253383 0.87276261 1 62 O 0.62491725 0.87367362 0.87367445 1 63 O 0.49999974 0.49999908 0.49999934 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 13 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2027 -60053.2064 -60053.2279 0.0135 -3.4660 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2089 -60053.1964 -60053.2176 0.0077 -3.4655 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2016 -60053.2019 -60053.2235 0.0055 -3.4658 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2009 -60053.2013 -60053.2228 0.0042 -3.4659 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2005 -60053.1991 -60053.2205 0.0009 -3.4662 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2002 -60053.1993 -60053.2207 0.0002 -3.4660 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1993 siesta: Atomic forces (eV/Ang): 1 0.000029 0.000705 0.001088 2 -0.047877 -0.006743 0.011922 3 -0.001222 0.012905 0.012952 4 -0.047873 0.012183 -0.006691 5 -0.016816 -0.002867 -0.002898 6 -0.003031 0.010241 -0.002745 7 -0.003151 -0.002675 0.010268 8 -0.015824 0.013463 0.013418 9 -0.000215 -0.000800 0.000055 10 0.005156 0.004859 -0.046291 11 0.001154 0.012794 -0.012886 12 -0.047641 -0.012162 0.006478 13 -0.025785 0.021770 0.010509 14 0.019137 -0.012405 0.012323 15 0.006937 0.022348 -0.022381 16 -0.025618 -0.010666 -0.021977 17 -0.000040 -0.000774 -0.000759 18 0.047776 -0.006745 -0.011993 19 0.021123 -0.048391 -0.048420 20 0.048505 -0.011802 -0.006018 21 -0.007173 0.022363 0.022286 22 0.025761 -0.010525 0.021769 23 0.025718 0.021811 -0.010570 24 -0.019143 -0.012400 -0.012361 25 -0.000047 0.000531 -0.000426 26 -0.005222 0.004850 0.046316 27 -0.021057 -0.048323 0.048341 28 0.048392 0.011911 0.006010 29 0.003018 -0.002630 -0.010280 30 0.015828 0.013444 -0.013360 31 0.017043 -0.002969 0.003221 32 0.003086 0.010204 0.002798 33 -0.000177 0.000264 -0.000875 34 -0.047989 0.006653 -0.012135 35 0.001139 -0.012868 0.012823 36 0.005131 -0.046187 0.004808 37 -0.025726 0.010518 0.021792 38 0.006996 -0.022470 0.022371 39 0.019131 0.012319 -0.012328 40 -0.025592 -0.021971 -0.010659 41 0.000088 0.000328 0.000066 42 0.005384 -0.004841 0.046365 43 -0.001092 -0.012746 -0.012808 44 0.005375 0.046388 -0.004802 45 -0.015773 -0.013316 -0.013356 46 -0.003013 0.002914 -0.010273 47 -0.003040 -0.010235 0.002879 48 -0.017185 0.003214 0.003262 49 -0.000144 -0.000302 0.000605 50 0.047603 0.006571 0.012225 51 -0.021149 0.048369 -0.048373 52 -0.005269 0.046242 0.004739 53 0.003129 -0.010171 -0.002720 54 0.016936 0.003123 -0.003031 55 0.015835 -0.013356 0.013388 56 0.003046 0.002746 0.010194 57 -0.005381 -0.004875 -0.046318 58 0.021087 0.048312 0.048327 59 -0.005398 -0.046236 -0.004779 60 -0.019117 0.012281 0.012260 61 0.025534 -0.022006 0.010736 62 0.025534 0.010702 -0.022048 63 -0.006725 -0.022333 -0.022502 64 0.000012 0.000011 -0.000006 ---------------------------------------- Tot 0.000118 0.000544 -0.000478 ---------------------------------------- Max 0.048505 Res 0.020514 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.048505 constrained Stress-tensor-Voigt (kbar): -34.56 -44.56 -44.55 -0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60032.6358 Target enthalpy (eV/cell) -60053.2207 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 6 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 7 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 8 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 13 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.788 1.821 -0.028 1.749 1.749 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.803 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 21 6.803 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 23 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.788 1.821 -0.028 1.749 1.749 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 30 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 31 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 32 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 37 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 38 6.803 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.788 1.821 -0.028 1.749 1.749 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 46 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 47 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 48 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 53 6.810 1.856 -0.042 1.759 1.754 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 54 6.802 1.858 -0.042 1.753 1.753 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 55 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 56 6.810 1.856 -0.042 1.754 1.759 1.751 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 60 6.788 1.821 -0.028 1.749 1.749 1.748 -0.093 -0.093 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.801 1.858 -0.042 1.752 1.755 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.801 1.858 -0.042 1.755 1.752 1.743 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 63 6.803 1.858 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.215 0.410 0.200 1.974 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.229 0.229 0.233 2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 9 11.211 0.416 0.196 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.227 0.222 0.233 10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 17 11.206 0.410 0.199 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.228 18 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 25 11.197 0.389 0.209 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.005 0.006 0.004 0.229 0.227 0.231 26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 33 11.211 0.416 0.197 1.974 1.975 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.222 0.227 0.233 34 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.201 0.403 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.225 0.225 0.233 42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.208 0.407 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.197 0.389 0.209 1.973 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.231 50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.188 0.381 0.219 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.103 0.505 0.032 0.203 0.203 0.209 0.098 0.098 0.098 0.136 0.132 0.126 0.136 0.128 mulliken: Qtot = 567.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0059 * Maximum dynamic memory allocated = 94 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 0.00000175 0.00001700 0.00002190 2 1 Zn 0.24832624 0.24993878 -0.00089459 2 2 Zn -0.00250328 0.25028857 0.25028863 2 3 Zn 0.24832710 -0.00088904 0.24993931 2 4 Zn 0.12386835 0.12605250 0.12605147 1 5 O 0.37633416 0.37379465 0.12479075 1 6 O 0.37633557 0.12479102 0.37379491 1 7 O 0.12560696 0.37478118 0.37478198 1 8 O -0.00000607 -0.00001767 0.50000145 2 9 Zn 0.25283035 0.25045867 0.49599741 2 10 Zn 0.00250246 0.25028610 0.74971239 2 11 Zn 0.24832616 0.00088731 0.75005984 2 12 Zn 0.12788023 0.12722969 0.62242697 1 13 O 0.38713536 0.38662720 0.61337139 1 14 O 0.37474003 0.12634119 0.87365723 1 15 O 0.12788244 0.37757222 0.87276582 1 16 O 0.49999926 -0.00001645 -0.00001554 2 17 Zn 0.75167141 0.24993873 0.00089368 2 18 Zn 0.49985899 0.25008169 0.25008083 2 19 Zn 0.75167240 0.00089071 0.24994262 2 20 Zn 0.62525551 0.12633845 0.12633833 1 21 O 0.87211903 0.37757295 0.12723096 1 22 O 0.87211715 0.12723033 0.37757041 1 23 O 0.61286508 0.38662780 0.38662725 1 24 O 0.49999997 0.00001183 0.49998970 2 25 Zn 0.74717033 0.25046048 0.50400236 2 26 Zn 0.50014140 0.25008268 0.74991812 2 27 Zn 0.75167633 -0.00088197 0.75005657 2 28 Zn 0.62366172 0.12479053 0.62620135 1 29 O 0.87439378 0.37478175 0.62521917 1 30 O 0.87613604 0.12604966 0.87395385 1 31 O 0.62366101 0.37379773 0.87521271 1 32 O -0.00000485 0.50000618 -0.00001913 2 33 Zn 0.24832427 0.75006107 0.00089149 2 34 Zn 0.00250238 0.74971224 0.25028711 2 35 Zn 0.25283052 0.49599714 0.25045906 2 36 Zn 0.12787973 0.62242689 0.12723121 1 37 O 0.37473943 0.87365852 0.12634187 1 38 O 0.38713491 0.61337035 0.38662724 1 39 O 0.12788348 0.87276662 0.37757089 1 40 O 0.00000209 0.50000432 0.50000099 2 41 Zn 0.25283512 0.74954152 0.50400363 2 42 Zn -0.00249864 0.74971462 0.74971385 2 43 Zn 0.25283529 0.50400392 0.74954078 2 44 Zn 0.12560902 0.62521969 0.62521915 1 45 O 0.37634181 0.87521386 0.62620132 1 46 O 0.37634042 0.62620201 0.87521406 1 47 O 0.12386148 0.87395498 0.87395641 1 48 O 0.49999767 0.49999220 0.00001194 2 49 Zn 0.75167335 0.75006053 -0.00088522 2 50 Zn 0.50013937 0.74991762 0.25008251 2 51 Zn 0.74716861 0.50400282 0.25045944 2 52 Zn 0.62366094 0.62620227 0.12478935 1 53 O 0.87613584 0.87395269 0.12605021 1 54 O 0.87439277 0.62521959 0.37478197 1 55 O 0.62366029 0.87521101 0.37379793 1 56 O 0.74716706 0.74954045 0.49599722 2 57 Zn 0.49986088 0.74991655 0.74991673 2 58 Zn 0.74716663 0.49599673 0.74954061 2 59 Zn 0.61286452 0.61337038 0.61337070 1 60 O 0.87211475 0.87276630 0.62243243 1 61 O 0.87211537 0.62243233 0.87276495 1 62 O 0.62526412 0.87365564 0.87365549 1 63 O 0.49999993 0.49999902 0.49999938 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 14 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2043 -60053.2005 -60053.2218 0.0025 -3.4660 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2059 -60053.2030 -60053.2243 0.0024 -3.4657 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2040 -60053.2019 -60053.2233 0.0013 -3.4659 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2041 -60053.2024 -60053.2237 0.0011 -3.4659 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2039 -60053.2034 -60053.2247 0.0004 -3.4659 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2038 siesta: Atomic forces (eV/Ang): 1 -0.000199 0.001866 0.002780 2 -0.042222 -0.001095 0.012682 3 -0.005057 0.023980 0.023824 4 -0.042188 0.012854 -0.001265 5 -0.008129 -0.005386 -0.005403 6 0.007000 -0.003889 -0.011185 7 0.007042 -0.011063 -0.003825 8 -0.018275 0.016464 0.016424 9 -0.000215 -0.001513 0.000016 10 -0.005641 0.002468 -0.018097 11 0.004995 0.023656 -0.023902 12 -0.042531 -0.013216 0.001310 13 -0.005140 0.035584 -0.000329 14 0.033003 -0.005345 0.005237 15 0.002885 0.011018 -0.011154 16 -0.004840 -0.000018 -0.035953 17 -0.000355 -0.001572 -0.001489 18 0.042822 -0.002260 -0.014010 19 0.011706 -0.033028 -0.033025 20 0.042582 -0.014046 -0.002947 21 -0.003102 0.010736 0.011038 22 0.005095 0.000280 0.035672 23 0.005245 0.035855 0.000388 24 -0.032969 -0.005374 -0.005331 25 -0.000100 0.001269 -0.000860 26 0.005511 0.002390 0.018195 27 -0.011491 -0.032905 0.032976 28 0.042346 0.013554 0.002007 29 -0.007160 -0.011128 0.003682 30 0.018290 0.016560 -0.016348 31 0.008503 -0.005775 0.005902 32 -0.007177 -0.003707 0.011265 33 -0.000269 0.000591 -0.001872 34 -0.042468 0.001147 -0.012959 35 0.004989 -0.023910 0.023619 36 -0.005689 -0.018198 0.002449 37 -0.005089 -0.000312 0.035660 38 0.002874 -0.011187 0.011100 39 0.033006 0.005302 -0.005306 40 -0.004881 -0.035932 -0.000010 41 0.000123 0.000525 0.000097 42 -0.005199 -0.002403 0.018189 43 -0.004720 -0.023630 -0.023594 44 -0.005228 0.018203 -0.002370 45 -0.018134 -0.016275 -0.016315 46 0.007427 0.011395 0.003606 47 0.007305 0.003763 0.011426 48 -0.008790 0.006184 0.006095 49 -0.000234 -0.000704 0.001212 50 0.042384 0.001431 0.013311 51 -0.011640 0.032973 -0.032920 52 0.005534 0.018218 0.002409 53 -0.007116 0.003749 -0.011078 54 0.008353 0.005777 -0.005694 55 0.018231 -0.016309 0.016438 56 -0.007135 0.011204 -0.003746 57 0.005182 -0.002425 -0.018214 58 0.011520 0.032924 0.032930 59 0.005300 -0.018279 -0.002437 60 -0.033017 0.005277 0.005257 61 0.004880 -0.036194 -0.000068 62 0.004675 0.000167 -0.036044 63 -0.002423 -0.011129 -0.011474 64 -0.000029 -0.000092 -0.000081 ---------------------------------------- Tot -0.000042 -0.000936 -0.002110 ---------------------------------------- Max 0.042822 Res 0.016819 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.042822 constrained Stress-tensor-Voigt (kbar): -34.74 -44.51 -44.50 -0.00 0.01 -0.00 (Free)E + p*V (eV/cell) -60032.6263 Target enthalpy (eV/cell) -60053.2251 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 6 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 7 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 8 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 13 6.802 1.858 -0.042 1.752 1.755 1.744 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.803 1.858 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.802 1.858 -0.042 1.755 1.752 1.744 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 21 6.803 1.858 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.802 1.858 -0.042 1.755 1.752 1.744 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 23 6.802 1.858 -0.042 1.752 1.755 1.744 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 30 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 31 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 32 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 37 6.802 1.858 -0.042 1.755 1.752 1.744 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 38 6.803 1.858 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.802 1.858 -0.042 1.752 1.755 1.744 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 46 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 47 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 48 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 53 6.809 1.856 -0.042 1.759 1.754 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 54 6.803 1.858 -0.042 1.753 1.753 1.747 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 55 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 56 6.809 1.856 -0.042 1.754 1.759 1.750 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 60 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.802 1.858 -0.042 1.752 1.755 1.744 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.802 1.858 -0.042 1.755 1.752 1.744 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 63 6.803 1.858 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.214 0.407 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.229 0.229 0.233 2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.207 0.405 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 9 11.209 0.413 0.198 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.228 0.223 0.232 10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.207 0.405 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 17 11.207 0.413 0.197 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.226 0.226 0.228 18 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.189 0.382 0.218 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 25 11.199 0.391 0.208 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.005 0.006 0.004 0.229 0.227 0.231 26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.189 0.382 0.218 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.228 0.227 0.232 33 11.209 0.413 0.198 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.223 0.228 0.232 34 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.207 0.405 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.201 0.403 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.225 0.225 0.233 42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.207 0.405 0.202 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.199 0.391 0.208 1.973 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.231 50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.189 0.382 0.218 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.189 0.382 0.218 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.227 59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.105 0.507 0.032 0.204 0.204 0.209 0.098 0.098 0.098 0.136 0.132 0.126 0.136 0.128 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 95 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 0.00000243 0.00002985 0.00003944 2 1 Zn 0.24721063 0.24984998 -0.00097093 2 2 Zn -0.00273351 0.25034712 0.25034767 2 3 Zn 0.24721191 -0.00096111 0.24985172 2 4 Zn 0.12315955 0.12613805 0.12613666 1 5 O 0.37605888 0.37362100 0.12467426 1 6 O 0.37605982 0.12467467 0.37362132 1 7 O 0.12552821 0.37473755 0.37473842 1 8 O -0.00000992 -0.00003222 0.50000249 2 9 Zn 0.25287112 0.25040929 0.49564412 2 10 Zn 0.00273157 0.25034287 0.74965434 2 11 Zn 0.24721191 0.00095846 0.75014606 2 12 Zn 0.12750351 0.12722142 0.62226112 1 13 O 0.38684968 0.38659820 0.61339913 1 14 O 0.37418841 0.12636879 0.87362895 1 15 O 0.12750797 0.37773696 0.87277036 1 16 O 0.49999843 -0.00002943 -0.00002795 2 17 Zn 0.75278521 0.24984989 0.00096875 2 18 Zn 0.50019883 0.24995453 0.24995305 2 19 Zn 0.75279170 0.00096602 0.24986081 2 20 Zn 0.62580353 0.12636446 0.12636339 1 21 O 0.87249508 0.37773899 0.12722323 1 22 O 0.87249202 0.12722282 0.37773519 1 23 O 0.61315119 0.38659924 0.38659867 1 24 O 0.49999951 0.00002112 0.49998175 2 25 Zn 0.74712900 0.25041219 0.50435593 2 26 Zn 0.49980210 0.24995656 0.75004473 2 27 Zn 0.75279722 -0.00095198 0.75013801 2 28 Zn 0.62393477 0.12467371 0.62637316 1 29 O 0.87447299 0.37473828 0.62526375 1 30 O 0.87684838 0.12613320 0.87387277 1 31 O 0.62393412 0.37362538 0.87533210 1 32 O -0.00000797 0.50001082 -0.00003485 2 33 Zn 0.24720725 0.75014954 0.00096448 2 34 Zn 0.00273157 0.74965431 0.25034470 2 35 Zn 0.25287150 0.49564467 0.25040962 2 36 Zn 0.12750319 0.62226133 0.12722366 1 37 O 0.37418775 0.87363023 0.12636957 1 38 O 0.38684883 0.61339740 0.38659867 1 39 O 0.12750973 0.87277159 0.37773529 1 40 O 0.00000334 0.50000848 0.50000190 2 41 Zn 0.25287936 0.74959120 0.50435796 2 42 Zn -0.00272652 0.74965862 0.74965682 2 43 Zn 0.25287962 0.50435828 0.74959036 2 44 Zn 0.12553128 0.62526478 0.62526396 1 45 O 0.37607044 0.87533469 0.62637272 1 46 O 0.37606832 0.62637377 0.87533475 1 47 O 0.12314649 0.87387524 0.87387733 1 48 O 0.49999566 0.49998607 0.00002179 2 49 Zn 0.75278705 0.75014760 -0.00095502 2 50 Zn 0.49979875 0.75004436 0.24995583 2 51 Zn 0.74712613 0.50435582 0.25040973 2 52 Zn 0.62393436 0.62637498 0.12467150 1 53 O 0.87684763 0.87387104 0.12613391 1 54 O 0.87447167 0.62526412 0.37473803 1 55 O 0.62393286 0.87532935 0.37362551 1 56 O 0.74712341 0.74958911 0.49564322 2 57 Zn 0.50020097 0.75004220 0.75004248 2 58 Zn 0.74712261 0.49564344 0.74959009 2 59 Zn 0.61315089 0.61339756 0.61339794 1 60 O 0.87248740 0.87277083 0.62226989 1 61 O 0.87248830 0.62226993 0.87276871 1 62 O 0.62581911 0.87362688 0.87362517 1 63 O 0.50000023 0.49999892 0.49999945 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 15 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2059 -60053.2036 -60053.2249 0.0150 -3.4660 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2097 -60053.2024 -60053.2236 0.0041 -3.4653 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2068 -60053.2034 -60053.2248 0.0035 -3.4655 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2050 -60053.2035 -60053.2249 0.0014 -3.4657 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2048 -60053.2035 -60053.2248 0.0007 -3.4658 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2046 -60053.2038 -60053.2250 0.0003 -3.4659 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2038 siesta: Atomic forces (eV/Ang): 1 0.000218 0.007591 0.009635 2 0.013343 0.007605 0.027843 3 -0.008759 0.044644 0.044202 4 0.013327 0.028329 0.007541 5 0.009184 -0.011584 -0.011627 6 0.023548 -0.025133 -0.023848 7 0.023798 -0.023642 -0.025059 8 -0.024349 0.021470 0.021472 9 -0.001199 -0.005537 0.000561 10 -0.021361 0.002583 0.025122 11 0.008660 0.043655 -0.044111 12 0.012638 -0.028981 -0.007099 13 0.025491 0.059833 -0.014944 14 0.059607 0.005560 -0.005778 15 -0.004349 -0.006072 0.005817 16 0.026032 0.014426 -0.060371 17 -0.000228 -0.006505 -0.006738 18 -0.013221 0.007589 -0.027930 19 0.008060 -0.027589 -0.027502 20 -0.014093 -0.028293 0.005721 21 0.003957 -0.006808 -0.005907 22 -0.025510 0.014855 0.059900 23 -0.025096 0.060342 0.015277 24 -0.059632 0.005562 0.005610 25 0.000178 0.002810 -0.002113 26 0.021055 0.002590 -0.024853 27 -0.007719 -0.027241 0.027429 28 -0.013481 0.029609 -0.005641 29 -0.023978 -0.023946 0.024734 30 0.024233 0.021637 -0.021339 31 -0.008553 -0.012373 0.012599 32 -0.024165 -0.024730 0.024118 33 -0.001180 0.001968 -0.006757 34 0.012915 -0.007542 -0.028613 35 0.008684 -0.044229 0.043597 36 -0.021379 0.024854 0.002536 37 0.025528 -0.014852 0.059916 38 -0.004467 0.005952 -0.005940 39 0.059583 -0.005676 0.005595 40 0.025944 -0.060296 0.014297 41 0.000212 0.000804 0.000182 42 -0.020797 -0.002398 -0.024651 43 -0.008252 -0.043687 -0.043478 44 -0.020868 -0.024671 -0.002365 45 -0.024089 -0.021162 -0.021204 46 0.024525 0.024049 0.024570 47 0.024316 0.024818 0.024192 48 0.008202 0.013076 0.012846 49 -0.000212 -0.001409 0.002559 50 -0.012852 -0.007161 0.029080 51 -0.007790 0.027368 -0.027225 52 0.021551 -0.024724 0.002390 53 -0.024075 0.024820 -0.023769 54 -0.008858 0.012360 -0.012058 55 0.024066 -0.021213 0.021425 56 -0.024011 0.024032 -0.024846 57 0.020850 -0.002491 0.024613 58 0.007598 0.027332 0.027340 59 0.020990 0.024432 -0.002480 60 -0.059518 -0.005617 -0.005658 61 -0.025865 -0.060853 -0.014705 62 -0.026321 -0.014012 -0.060515 63 0.005048 0.005706 0.005099 64 -0.000088 -0.000249 -0.000187 ---------------------------------------- Tot -0.002979 0.001586 -0.001490 ---------------------------------------- Max 0.060853 Res 0.024122 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.060853 constrained Stress-tensor-Voigt (kbar): -34.93 -44.57 -44.57 0.00 -0.01 0.00 (Free)E + p*V (eV/cell) -60032.5739 Target enthalpy (eV/cell) -60053.2250 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.805 1.859 -0.043 1.753 1.753 1.749 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 6 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 7 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.008 0.005 0.009 8 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 13 6.803 1.858 -0.042 1.752 1.755 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.786 1.821 -0.027 1.747 1.747 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.803 1.858 -0.042 1.755 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 21 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.803 1.858 -0.042 1.755 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 23 6.803 1.858 -0.042 1.752 1.755 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.786 1.821 -0.027 1.747 1.747 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.008 0.005 0.009 30 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 31 6.805 1.859 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 32 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 37 6.803 1.858 -0.042 1.755 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 38 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.786 1.821 -0.027 1.747 1.747 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.803 1.858 -0.042 1.752 1.755 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 46 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.008 0.005 0.009 47 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 48 6.805 1.859 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 53 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 54 6.805 1.859 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 55 6.806 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 56 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.008 0.005 0.009 60 6.786 1.821 -0.027 1.747 1.747 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.803 1.858 -0.042 1.752 1.755 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.803 1.858 -0.042 1.755 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 63 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.212 0.402 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.230 0.230 0.233 2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 9 11.207 0.409 0.200 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.228 0.223 0.232 10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 17 11.209 0.419 0.195 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.226 0.226 0.229 18 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 25 11.200 0.394 0.206 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.005 0.006 0.004 0.229 0.227 0.231 26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 33 11.207 0.409 0.200 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.223 0.228 0.232 34 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.201 0.402 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.225 0.225 0.233 42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.200 0.394 0.206 1.973 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.231 50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.109 0.509 0.032 0.204 0.204 0.209 0.097 0.097 0.099 0.136 0.132 0.126 0.136 0.128 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 95 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 0.00000217 0.00002488 0.00003265 2 1 Zn 0.24764268 0.24988437 -0.00094136 2 2 Zn -0.00264435 0.25032444 0.25032480 2 3 Zn 0.24764380 -0.00093320 0.24988564 2 4 Zn 0.12343405 0.12610492 0.12610367 1 5 O 0.37616549 0.37368825 0.12471938 1 6 O 0.37616661 0.12471973 0.37368855 1 7 O 0.12555871 0.37475445 0.37475529 1 8 O -0.00000843 -0.00002658 0.50000209 2 9 Zn 0.25285533 0.25042841 0.49578094 2 10 Zn 0.00264284 0.25032088 0.74967682 2 11 Zn 0.24764343 0.00093090 0.75011267 2 12 Zn 0.12764941 0.12722462 0.62232535 1 13 O 0.38696032 0.38660943 0.61338839 1 14 O 0.37440204 0.12635810 0.87363991 1 15 O 0.12765299 0.37767316 0.87276860 1 16 O 0.49999875 -0.00002440 -0.00002315 2 17 Zn 0.75235386 0.24988429 0.00093968 2 18 Zn 0.50006722 0.25000378 0.25000254 2 19 Zn 0.75235822 0.00093686 0.24989250 2 20 Zn 0.62559130 0.12635439 0.12635369 1 21 O 0.87234945 0.37767469 0.12722622 1 22 O 0.87234684 0.12722573 0.37767138 1 23 O 0.61304039 0.38661030 0.38660974 1 24 O 0.49999969 0.00001752 0.49998483 2 25 Zn 0.74714501 0.25043089 0.50421900 2 26 Zn 0.49993350 0.25000540 0.74999570 2 27 Zn 0.75236312 -0.00092487 0.75010647 2 28 Zn 0.62382902 0.12471895 0.62630662 1 29 O 0.87444232 0.37475511 0.62524649 1 30 O 0.87657250 0.12610085 0.87390417 1 31 O 0.62382835 0.37369213 0.87528586 1 32 O -0.00000676 0.50000902 -0.00002876 2 33 Zn 0.24763985 0.75011528 0.00093621 2 34 Zn 0.00264281 0.74967674 0.25032240 2 35 Zn 0.25285563 0.49578117 0.25042876 2 36 Zn 0.12764902 0.62232545 0.12722659 1 37 O 0.37440141 0.87364119 0.12635885 1 38 O 0.38695962 0.61338692 0.38660973 1 39 O 0.12765448 0.87276967 0.37767162 1 40 O 0.00000285 0.50000687 0.50000155 2 41 Zn 0.25286222 0.74957196 0.50422074 2 42 Zn -0.00263827 0.74968031 0.74967890 2 43 Zn 0.25286245 0.50422104 0.74957116 2 44 Zn 0.12556139 0.62524732 0.62524660 1 45 O 0.37617554 0.87528790 0.62630634 1 46 O 0.37617369 0.62630725 0.87528801 1 47 O 0.12342340 0.87390612 0.87390796 1 48 O 0.49999644 0.49998844 0.00001797 2 49 Zn 0.75235574 0.75011388 -0.00092799 2 50 Zn 0.49993066 0.74999528 0.25000489 2 51 Zn 0.74714258 0.50421911 0.25042898 2 52 Zn 0.62382847 0.62630809 0.12471714 1 53 O 0.87657197 0.87390266 0.12610149 1 54 O 0.87444111 0.62524687 0.37475505 1 55 O 0.62382730 0.87528352 0.37369228 1 56 O 0.74714032 0.74957027 0.49578032 2 57 Zn 0.50006926 0.74999354 0.74999378 2 58 Zn 0.74713966 0.49578026 0.74957093 2 59 Zn 0.61303999 0.61338703 0.61338739 1 60 O 0.87234308 0.87276907 0.62233284 1 61 O 0.87234387 0.62233283 0.87276725 1 62 O 0.62560417 0.87363802 0.87363691 1 63 O 0.50000012 0.49999896 0.49999942 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 16 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2053 -60053.2044 -60053.2257 0.0066 -3.4658 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2059 -60053.2048 -60053.2261 0.0016 -3.4660 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2055 -60053.2049 -60053.2262 0.0021 -3.4660 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2051 -60053.2049 -60053.2262 0.0006 -3.4659 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2051 -60053.2049 -60053.2262 0.0003 -3.4659 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2050 siesta: Atomic forces (eV/Ang): 1 0.000134 0.005266 0.006542 2 -0.006863 0.009187 0.021157 3 -0.006707 0.035987 0.035650 4 -0.006880 0.021686 0.008988 5 0.002122 -0.010138 -0.010208 6 0.017227 -0.017805 -0.019284 7 0.017363 -0.019127 -0.017753 8 -0.022668 0.019020 0.018958 9 -0.000782 -0.003278 0.000384 10 -0.018023 0.003933 0.011890 11 0.006626 0.035395 -0.035813 12 -0.007501 -0.022161 -0.008818 13 0.014676 0.051353 -0.009022 14 0.050656 0.001514 -0.001624 15 -0.004175 -0.000626 0.000389 16 0.015247 0.008602 -0.051943 17 -0.000347 -0.004418 -0.004107 18 0.006945 0.008943 -0.021324 19 0.007398 -0.028200 -0.028140 20 0.006393 -0.021588 0.007728 21 0.004069 -0.001133 -0.000474 22 -0.014708 0.008930 0.051425 23 -0.014386 0.051762 0.009297 24 -0.050717 0.001458 0.001505 25 0.000223 0.001733 -0.001199 26 0.017830 0.003881 -0.011679 27 -0.007149 -0.027991 0.028128 28 0.007021 0.022684 -0.007609 29 -0.017553 -0.019255 0.017453 30 0.022547 0.019091 -0.018894 31 -0.001484 -0.010808 0.010962 32 -0.017659 -0.017485 0.019414 33 -0.000728 0.001153 -0.004122 34 -0.007333 -0.009159 -0.021811 35 0.006675 -0.035846 0.035338 36 -0.018123 0.011653 0.003878 37 0.014741 -0.008934 0.051408 38 -0.004263 0.000472 -0.000494 39 0.050696 -0.001483 0.001543 40 0.015178 -0.051916 0.008556 41 0.000175 0.000667 0.000139 42 -0.017643 -0.003792 -0.011530 43 -0.006250 -0.035367 -0.035268 44 -0.017714 -0.011533 -0.003767 45 -0.022429 -0.018734 -0.018779 46 0.017881 0.019411 0.017353 47 0.017743 0.017574 0.019487 48 0.001154 0.011444 0.011252 49 -0.000230 -0.001209 0.001681 50 0.007277 -0.008720 0.022269 51 -0.007343 0.028065 -0.027957 52 0.017936 -0.011686 0.003884 53 -0.017608 0.017541 -0.019125 54 -0.001788 0.010788 -0.010559 55 0.022427 -0.018783 0.018915 56 -0.017568 0.019360 -0.017568 57 0.017696 -0.003882 0.011521 58 0.007208 0.028021 0.028022 59 0.017811 0.011364 -0.003864 60 -0.050722 -0.001483 -0.001541 61 -0.015140 -0.052290 -0.008842 62 -0.015527 -0.008296 -0.052041 63 0.004820 0.000436 -0.000085 64 -0.000064 -0.000187 -0.000135 ---------------------------------------- Tot -0.002178 0.001062 -0.000263 ---------------------------------------- Max 0.052290 Res 0.019565 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.052290 constrained Stress-tensor-Voigt (kbar): -34.72 -44.44 -44.44 -0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60032.6535 Target enthalpy (eV/cell) -60053.2263 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.804 1.859 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 6 6.808 1.856 -0.041 1.759 1.754 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 7 6.808 1.856 -0.041 1.754 1.759 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 8 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 13 6.802 1.858 -0.042 1.752 1.755 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.802 1.858 -0.042 1.752 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.802 1.858 -0.042 1.755 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 21 6.802 1.858 -0.042 1.752 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.802 1.858 -0.042 1.755 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 23 6.802 1.858 -0.042 1.752 1.755 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 30 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 31 6.804 1.859 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 32 6.808 1.856 -0.041 1.759 1.754 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 37 6.802 1.858 -0.042 1.755 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 38 6.802 1.858 -0.042 1.752 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.802 1.858 -0.042 1.752 1.755 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 46 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 47 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 48 6.804 1.859 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 53 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 54 6.804 1.859 -0.042 1.753 1.753 1.748 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 55 6.806 1.856 -0.041 1.759 1.759 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 56 6.808 1.856 -0.041 1.754 1.759 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 60 6.787 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.802 1.858 -0.042 1.752 1.755 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.802 1.858 -0.042 1.755 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 63 6.802 1.858 -0.042 1.752 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.213 0.404 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.230 0.230 0.233 2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 9 11.208 0.410 0.199 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.228 0.223 0.232 10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 17 11.208 0.417 0.196 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.226 0.226 0.229 18 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.190 0.384 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 25 11.199 0.393 0.207 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.005 0.006 0.004 0.229 0.227 0.231 26 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.190 0.384 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 33 11.208 0.410 0.199 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.223 0.228 0.232 34 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.201 0.402 0.201 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.225 0.225 0.233 42 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.199 0.393 0.207 1.973 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.231 50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.190 0.384 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 52 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.190 0.384 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.107 0.508 0.032 0.204 0.204 0.209 0.097 0.097 0.098 0.136 0.132 0.126 0.136 0.128 mulliken: Qtot = 567.000 cgvc: Finished line minimization 6. Mean atomic displacement = 0.0117 * Maximum dynamic memory allocated = 95 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 0.00000462 0.00011112 0.00014119 2 1 Zn 0.24656080 0.24993642 -0.00070807 2 2 Zn -0.00294066 0.25088797 0.25088397 2 3 Zn 0.24656205 -0.00068860 0.24993594 2 4 Zn 0.12283617 0.12603646 0.12603390 1 5 O 0.37615974 0.37328143 0.12434208 1 6 O 0.37616232 0.12434479 0.37328251 1 7 O 0.12517609 0.37498630 0.37498632 1 8 O -0.00002264 -0.00008607 0.50000847 2 9 Zn 0.25264259 0.25044063 0.49563741 2 10 Zn 0.00293704 0.25087441 0.74911622 2 11 Zn 0.24655394 0.00067875 0.75006358 2 12 Zn 0.12751868 0.12794752 0.62205031 1 13 O 0.38740686 0.38660530 0.61338984 1 14 O 0.37385631 0.12637362 0.87362042 1 15 O 0.12753213 0.37794124 0.87203401 1 16 O 0.49999323 -0.00009872 -0.00009254 2 17 Zn 0.75343527 0.24993284 0.00070289 2 18 Zn 0.50047005 0.24949027 0.24948934 2 19 Zn 0.75343688 0.00069653 0.24993000 2 20 Zn 0.62613238 0.12636130 0.12636912 1 21 O 0.87247915 0.37794859 0.12795062 1 22 O 0.87247993 0.12795511 0.37794937 1 23 O 0.61259339 0.38660576 0.38660584 1 24 O 0.50000235 0.00005039 0.49996074 2 25 Zn 0.74735457 0.25044335 0.50436579 2 26 Zn 0.49953458 0.24949578 0.75050769 2 27 Zn 0.75345187 -0.00066426 0.75007034 2 28 Zn 0.62382832 0.12434179 0.62670680 1 29 O 0.87482368 0.37498812 0.62501727 1 30 O 0.87718232 0.12602109 0.87398830 1 31 O 0.62382622 0.37329100 0.87566756 1 32 O -0.00001957 0.50002951 -0.00010129 2 33 Zn 0.24655024 0.75006332 0.00069066 2 34 Zn 0.00293777 0.74911578 0.25087584 2 35 Zn 0.25264171 0.49563499 0.25044016 2 36 Zn 0.12751936 0.62205191 0.12795090 1 37 O 0.37385439 0.87362288 0.12637634 1 38 O 0.38740636 0.61338977 0.38660640 1 39 O 0.12753329 0.87203584 0.37793876 1 40 O 0.00000638 0.50002003 0.50000433 2 41 Zn 0.25265780 0.74956200 0.50437032 2 42 Zn -0.00292619 0.74912787 0.74912694 2 43 Zn 0.25265713 0.50437060 0.74956146 2 44 Zn 0.12518297 0.62502083 0.62501923 1 45 O 0.37618227 0.87567082 0.62670476 1 46 O 0.37617788 0.62670912 0.87567190 1 47 O 0.12280667 0.87399830 0.87399798 1 48 O 0.49999150 0.49996583 0.00005060 2 49 Zn 0.75344165 0.75006693 -0.00067310 2 50 Zn 0.49952790 0.75050649 0.24949527 2 51 Zn 0.74735260 0.50436529 0.25044022 2 52 Zn 0.62382731 0.62671034 0.12434091 1 53 O 0.87717712 0.87398381 0.12602541 1 54 O 0.87482054 0.62501919 0.37498513 1 55 O 0.62382596 0.87566351 0.37328991 1 56 O 0.74734600 0.74955812 0.49563090 2 57 Zn 0.50046969 0.75050315 0.75050351 2 58 Zn 0.74734660 0.49562925 0.74955977 2 59 Zn 0.61259315 0.61339000 0.61338957 1 60 O 0.87246381 0.87202955 0.62206329 1 61 O 0.87245950 0.62207116 0.87203058 1 62 O 0.62616179 0.87361877 0.87360887 1 63 O 0.49999950 0.49999621 0.49999756 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 17 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2067 -60053.1997 -60053.2210 0.0135 -3.4663 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2080 -60053.2025 -60053.2238 0.0034 -3.4660 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2062 -60053.2027 -60053.2241 0.0024 -3.4660 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2049 -60053.2035 -60053.2248 0.0008 -3.4662 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2048 -60053.2034 -60053.2247 0.0007 -3.4662 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2046 -60053.2039 -60053.2252 0.0002 -3.4661 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2040 siesta: Atomic forces (eV/Ang): 1 0.000061 0.007879 0.009570 2 0.068694 -0.008152 0.011795 3 0.014890 -0.035840 -0.035608 4 0.068663 0.012799 -0.007777 5 -0.017871 0.037124 0.036826 6 -0.020779 0.006787 0.014390 7 -0.020556 0.014488 0.006912 8 0.025979 -0.001824 -0.001825 9 -0.003411 -0.018682 0.001890 10 0.060500 0.017923 -0.009634 11 -0.013616 -0.035686 0.034169 12 0.066555 -0.014554 0.007975 13 0.004689 -0.041667 -0.017306 14 -0.017497 -0.022881 0.023290 15 -0.048513 -0.033858 0.033131 16 0.005594 0.015886 0.039845 17 -0.001060 -0.010624 -0.009674 18 -0.068417 -0.008079 -0.012045 19 -0.000613 0.052196 0.052103 20 -0.068612 -0.012182 -0.007070 21 0.046075 -0.035629 -0.036039 22 -0.004381 0.017542 -0.041973 23 -0.005149 -0.041819 0.016391 24 0.017057 -0.022819 -0.022916 25 0.000409 0.013959 -0.010766 26 -0.060167 0.017522 0.010088 27 -0.000921 0.050307 -0.054845 28 -0.067300 0.014244 0.007451 29 0.020185 0.013531 -0.006961 30 -0.025734 -0.001689 0.002120 31 0.021585 0.034194 -0.032628 32 0.019655 0.007631 -0.013008 33 -0.002141 0.005325 -0.016777 34 0.066827 0.008497 -0.014034 35 -0.014484 0.035463 -0.036017 36 0.060671 -0.009741 0.018065 37 0.004372 -0.017554 -0.041760 38 -0.048897 0.033260 -0.033739 39 -0.017512 0.023020 -0.022961 40 0.005893 0.040020 0.015423 41 0.000277 0.001936 0.000336 42 0.061963 -0.017658 0.010172 43 0.014500 0.036340 0.035892 44 0.062018 0.010289 -0.017936 45 0.026373 0.002349 0.002453 46 -0.018699 -0.012631 -0.008251 47 -0.018849 -0.008244 -0.012686 48 -0.024136 -0.030890 -0.030321 49 -0.001849 -0.009524 0.013867 50 -0.067147 0.008169 0.014306 51 0.001129 -0.052722 0.053329 52 -0.060161 0.009906 0.017437 53 0.019841 -0.007341 0.013408 54 0.020980 -0.033932 0.034233 55 -0.026082 0.002233 -0.002134 56 0.019868 -0.013112 0.007332 57 -0.062101 -0.017762 -0.010241 58 -0.001756 -0.053643 -0.053822 59 -0.062033 -0.010325 -0.018150 60 0.017660 0.022911 0.023135 61 -0.007070 0.040049 -0.014820 62 -0.007058 -0.014870 0.039379 63 0.050432 0.031373 0.031976 64 0.000052 0.000166 0.000026 ---------------------------------------- Tot -0.011124 -0.010617 -0.015008 ---------------------------------------- Max 0.068694 Res 0.029347 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.068694 constrained Stress-tensor-Voigt (kbar): -35.27 -44.65 -44.65 -0.01 0.00 -0.01 (Free)E + p*V (eV/cell) -60032.4909 Target enthalpy (eV/cell) -60053.2253 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.805 1.859 -0.043 1.753 1.753 1.750 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 6 6.807 1.856 -0.041 1.758 1.754 1.748 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 7 6.807 1.856 -0.041 1.754 1.758 1.748 -0.101 -0.101 -0.100 0.005 0.005 0.008 0.005 0.009 8 6.808 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.006 0.008 0.005 0.009 13 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.801 1.858 -0.041 1.752 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 21 6.800 1.858 -0.041 1.752 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 23 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.807 1.856 -0.041 1.754 1.758 1.748 -0.101 -0.101 -0.100 0.005 0.005 0.008 0.005 0.009 30 6.808 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.006 0.008 0.005 0.009 31 6.805 1.859 -0.043 1.753 1.753 1.750 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 32 6.807 1.856 -0.041 1.758 1.754 1.748 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 37 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 38 6.801 1.858 -0.041 1.753 1.752 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.808 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.006 0.008 0.005 0.009 46 6.807 1.856 -0.041 1.754 1.758 1.748 -0.101 -0.101 -0.100 0.005 0.005 0.008 0.005 0.009 47 6.807 1.856 -0.041 1.758 1.754 1.748 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 48 6.805 1.859 -0.043 1.753 1.753 1.750 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 53 6.807 1.856 -0.041 1.758 1.754 1.748 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 54 6.805 1.859 -0.043 1.753 1.753 1.750 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 55 6.808 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.006 0.008 0.005 0.009 56 6.807 1.856 -0.041 1.754 1.758 1.748 -0.101 -0.101 -0.100 0.005 0.005 0.008 0.005 0.009 60 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.009 0.005 0.009 63 6.801 1.858 -0.041 1.753 1.753 1.745 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.209 0.398 0.207 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.230 0.230 0.232 2 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.205 0.400 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 9 11.210 0.413 0.199 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.228 0.223 0.232 10 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.205 0.400 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 17 11.211 0.421 0.193 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.226 0.226 0.229 18 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.189 0.385 0.216 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 20 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 25 11.199 0.394 0.206 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.005 0.006 0.004 0.228 0.227 0.231 26 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.189 0.385 0.216 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 28 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 33 11.210 0.413 0.199 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.004 0.223 0.228 0.232 34 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.205 0.400 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.197 0.395 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.226 0.226 0.233 42 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.205 0.400 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.199 0.394 0.206 1.973 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.231 50 11.208 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.189 0.385 0.216 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 52 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.193 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.189 0.385 0.216 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 59 11.193 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.102 0.505 0.032 0.204 0.204 0.209 0.097 0.097 0.097 0.136 0.131 0.126 0.136 0.128 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 96 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 0.00000326 0.00006321 0.00008090 2 1 Zn 0.24716175 0.24990751 -0.00083766 2 2 Zn -0.00277607 0.25057495 0.25057337 2 3 Zn 0.24716293 -0.00082447 0.24990800 2 4 Zn 0.12316827 0.12607449 0.12607265 1 5 O 0.37616293 0.37350741 0.12455166 1 6 O 0.37616470 0.12455306 0.37350805 1 7 O 0.12538862 0.37485751 0.37485799 1 8 O -0.00001475 -0.00005303 0.50000492 2 9 Zn 0.25276076 0.25043384 0.49571713 2 10 Zn 0.00277362 0.25056694 0.74942762 2 11 Zn 0.24715912 0.00081881 0.75009085 2 12 Zn 0.12759129 0.12754597 0.62220309 1 13 O 0.38715882 0.38660759 0.61338904 1 14 O 0.37415945 0.12636500 0.87363124 1 15 O 0.12759926 0.37779233 0.87244205 1 16 O 0.49999630 -0.00005744 -0.00005399 2 17 Zn 0.75283458 0.24990587 0.00083442 2 18 Zn 0.50024629 0.24977551 0.24977441 2 19 Zn 0.75283772 0.00083002 0.24990917 2 20 Zn 0.62583182 0.12635746 0.12636055 1 21 O 0.87240710 0.37779645 0.12754824 1 22 O 0.87240600 0.12754996 0.37779496 1 23 O 0.61284168 0.38660828 0.38660801 1 24 O 0.50000087 0.00003213 0.49997412 2 25 Zn 0.74723816 0.25043643 0.50428425 2 26 Zn 0.49975617 0.24977886 0.75022329 2 27 Zn 0.75284711 -0.00080902 0.75009041 2 28 Zn 0.62382871 0.12455129 0.62648451 1 29 O 0.87461185 0.37485869 0.62514459 1 30 O 0.87684358 0.12606539 0.87394157 1 31 O 0.62382740 0.37351381 0.87545554 1 32 O -0.00001246 0.50001813 -0.00006100 2 33 Zn 0.24715548 0.75009218 0.00082706 2 34 Zn 0.00277393 0.74942738 0.25056842 2 35 Zn 0.25276054 0.49571619 0.25043383 2 36 Zn 0.12759138 0.62220385 0.12754857 1 37 O 0.37415824 0.87363305 0.12636662 1 38 O 0.38715821 0.61338819 0.38660825 1 39 O 0.12760060 0.87244346 0.37779037 1 40 O 0.00000442 0.50001272 0.50000278 2 41 Zn 0.25277135 0.74956753 0.50428723 2 42 Zn -0.00276626 0.74943473 0.74943354 2 43 Zn 0.25277118 0.50428752 0.74956685 2 44 Zn 0.12539317 0.62514664 0.62514553 1 45 O 0.37617853 0.87545812 0.62648345 1 46 O 0.37617556 0.62648590 0.87545866 1 47 O 0.12314924 0.87394710 0.87394798 1 48 O 0.49999424 0.49997839 0.00003248 2 49 Zn 0.75283846 0.75009301 -0.00081468 2 50 Zn 0.49975162 0.75022253 0.24977835 2 51 Zn 0.74723594 0.50428409 0.25043398 2 52 Zn 0.62382795 0.62648690 0.12454989 1 53 O 0.87684098 0.87393874 0.12606767 1 54 O 0.87460978 0.62514566 0.37485732 1 55 O 0.62382670 0.87545244 0.37351342 1 56 O 0.74723175 0.74956487 0.49571390 2 57 Zn 0.50024726 0.75022008 0.75022037 2 58 Zn 0.74723165 0.49571313 0.74956597 2 59 Zn 0.61284135 0.61338835 0.61338836 1 60 O 0.87239675 0.87244033 0.62221302 1 61 O 0.87239527 0.62221651 0.87243978 1 62 O 0.62585205 0.87362946 0.87362445 1 63 O 0.49999984 0.49999774 0.49999859 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.468160 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.468160 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 800.0595 New_DM. Step: 18 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2082 -60053.2088 -60053.2301 0.0157 -3.4659 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2085 -60053.2067 -60053.2280 0.0017 -3.4662 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2081 -60053.2073 -60053.2286 0.0027 -3.4662 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2077 -60053.2074 -60053.2286 0.0004 -3.4660 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2073 siesta: Atomic forces (eV/Ang): 1 0.000350 0.011039 0.014304 2 0.022097 -0.002798 0.016531 3 0.004036 0.005734 0.005566 4 0.022054 0.017232 -0.002758 5 -0.009682 0.014499 0.014387 6 -0.002656 -0.005445 -0.001008 7 -0.002478 -0.000916 -0.005269 8 0.004073 0.008813 0.008801 9 -0.002891 -0.014557 0.001107 10 0.019320 0.011077 0.000806 11 -0.004229 0.004548 -0.005484 12 0.020768 -0.018043 0.002969 13 0.008843 0.005188 -0.013827 14 0.019370 -0.008034 0.008019 15 -0.026072 -0.016913 0.016242 16 0.009593 0.012822 -0.006309 17 -0.000526 -0.013922 -0.012870 18 -0.021954 -0.002878 -0.016656 19 0.011776 0.002166 0.002239 20 -0.022333 -0.016925 -0.003051 21 0.024874 -0.017972 -0.017784 22 -0.008714 0.013855 0.005071 23 -0.008992 0.005288 0.013380 24 -0.019406 -0.008111 -0.008121 25 0.000161 0.006508 -0.005655 26 -0.019630 0.011176 -0.000717 27 -0.011376 0.002616 -0.002536 28 -0.021307 0.018631 0.003143 29 0.002319 -0.001360 0.005207 30 -0.004011 0.008854 -0.008451 31 0.011983 0.013119 -0.011974 32 0.001943 -0.004958 0.001748 33 -0.002576 0.004978 -0.016724 34 0.020955 0.002971 -0.017792 35 -0.004202 -0.005481 0.004695 36 0.019397 0.000644 0.011116 37 0.008703 -0.013917 0.005173 38 -0.026355 0.016380 -0.016697 39 0.019346 0.007965 -0.008039 40 0.009648 -0.006162 0.012579 41 0.000224 0.001142 0.000202 42 0.020009 -0.010773 -0.001160 43 0.004671 -0.004286 -0.004472 44 0.019997 -0.001116 -0.010880 45 0.004361 -0.008343 -0.008304 46 -0.001293 0.001922 0.004646 47 -0.001467 0.004750 0.001929 48 -0.013105 -0.011129 -0.010864 49 -0.000941 -0.004396 0.006159 50 -0.021298 0.003021 0.018182 51 -0.011528 -0.002436 0.002730 52 -0.019569 -0.000760 0.011147 53 0.002080 0.005090 -0.001353 54 0.011547 -0.012702 0.013200 55 -0.004218 -0.008366 0.008578 56 0.002118 0.001715 -0.005132 57 -0.019924 -0.010879 0.001210 58 0.011184 -0.002824 -0.002950 59 -0.019841 0.001090 -0.011013 60 -0.019523 0.007878 0.007952 61 -0.010323 -0.006334 -0.012407 62 -0.010504 -0.012117 -0.006476 63 0.027335 0.015383 0.015391 64 -0.000002 0.000019 -0.000015 ---------------------------------------- Tot -0.007792 -0.006739 -0.012339 ---------------------------------------- Max 0.027335 Res 0.011331 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.027335 constrained Stress-tensor-Voigt (kbar): -34.94 -44.52 -44.52 0.00 -0.00 0.00 (Free)E + p*V (eV/cell) -60032.5918 Target enthalpy (eV/cell) -60053.2286 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.805 1.859 -0.043 1.753 1.753 1.749 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 6 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 7 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.008 0.005 0.009 8 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 13 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 14 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 15 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 16 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 21 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 22 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 23 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 24 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 29 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.008 0.005 0.009 30 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 31 6.805 1.859 -0.043 1.753 1.753 1.749 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 32 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 37 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 38 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 39 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 40 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 45 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 46 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.008 0.005 0.009 47 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 48 6.805 1.859 -0.042 1.753 1.753 1.749 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 53 6.808 1.856 -0.041 1.758 1.754 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.009 0.005 0.009 54 6.805 1.859 -0.043 1.753 1.753 1.749 -0.100 -0.100 -0.100 0.005 0.005 0.009 0.005 0.009 55 6.807 1.856 -0.041 1.760 1.760 1.740 -0.101 -0.101 -0.099 0.005 0.005 0.008 0.005 0.009 56 6.808 1.856 -0.041 1.754 1.758 1.749 -0.101 -0.101 -0.100 0.005 0.005 0.008 0.005 0.009 60 6.786 1.821 -0.027 1.748 1.748 1.747 -0.092 -0.092 -0.093 0.005 0.005 0.006 0.005 0.006 61 6.803 1.858 -0.042 1.752 1.756 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 62 6.803 1.858 -0.042 1.756 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 63 6.801 1.858 -0.041 1.752 1.752 1.746 -0.100 -0.100 -0.099 0.005 0.005 0.008 0.005 0.009 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.212 0.401 0.205 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.004 0.230 0.230 0.232 2 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 3 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 4 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 9 11.208 0.411 0.199 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.004 0.006 0.005 0.228 0.223 0.232 10 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 11 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 12 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 17 11.209 0.419 0.194 1.974 1.974 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.226 0.226 0.229 18 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 19 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 20 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 25 11.199 0.393 0.206 1.974 1.974 1.982 1.973 1.982 0.006 0.006 0.005 0.006 0.004 0.229 0.227 0.231 26 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 27 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 28 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.228 0.227 0.232 33 11.208 0.411 0.199 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.007 0.005 0.223 0.228 0.232 34 11.207 0.404 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 35 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 36 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 41 11.200 0.399 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.226 0.226 0.233 42 11.192 0.389 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 43 11.206 0.401 0.204 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.005 0.006 0.005 0.227 0.227 0.233 44 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 49 11.199 0.393 0.206 1.973 1.974 1.983 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.229 0.231 50 11.207 0.403 0.203 1.974 1.974 1.982 1.974 1.982 0.006 0.006 0.004 0.006 0.005 0.227 0.228 0.232 51 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 52 11.192 0.389 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 57 11.192 0.388 0.215 1.972 1.974 1.980 1.973 1.981 0.008 0.006 0.006 0.006 0.006 0.225 0.222 0.230 58 11.190 0.385 0.217 1.973 1.972 1.981 1.973 1.980 0.006 0.007 0.005 0.006 0.006 0.225 0.225 0.228 59 11.192 0.388 0.215 1.973 1.974 1.981 1.972 1.980 0.006 0.006 0.005 0.008 0.006 0.222 0.225 0.230 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.106 0.507 0.032 0.204 0.204 0.209 0.097 0.097 0.098 0.136 0.132 0.126 0.136 0.128 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 96 MB outcoor: Relaxed atomic coordinates (fractional): 0.00000326 0.00006321 0.00008090 2 1 Zn 0.24716175 0.24990751 -0.00083766 2 2 Zn -0.00277607 0.25057495 0.25057337 2 3 Zn 0.24716293 -0.00082447 0.24990800 2 4 Zn 0.12316827 0.12607449 0.12607265 1 5 O 0.37616293 0.37350741 0.12455166 1 6 O 0.37616470 0.12455306 0.37350805 1 7 O 0.12538862 0.37485751 0.37485799 1 8 O -0.00001475 -0.00005303 0.50000492 2 9 Zn 0.25276076 0.25043384 0.49571713 2 10 Zn 0.00277362 0.25056694 0.74942762 2 11 Zn 0.24715912 0.00081881 0.75009085 2 12 Zn 0.12759129 0.12754597 0.62220309 1 13 O 0.38715882 0.38660759 0.61338904 1 14 O 0.37415945 0.12636500 0.87363124 1 15 O 0.12759926 0.37779233 0.87244205 1 16 O 0.49999630 -0.00005744 -0.00005399 2 17 Zn 0.75283458 0.24990587 0.00083442 2 18 Zn 0.50024629 0.24977551 0.24977441 2 19 Zn 0.75283772 0.00083002 0.24990917 2 20 Zn 0.62583182 0.12635746 0.12636055 1 21 O 0.87240710 0.37779645 0.12754824 1 22 O 0.87240600 0.12754996 0.37779496 1 23 O 0.61284168 0.38660828 0.38660801 1 24 O 0.50000087 0.00003213 0.49997412 2 25 Zn 0.74723816 0.25043643 0.50428425 2 26 Zn 0.49975617 0.24977886 0.75022329 2 27 Zn 0.75284711 -0.00080902 0.75009041 2 28 Zn 0.62382871 0.12455129 0.62648451 1 29 O 0.87461185 0.37485869 0.62514459 1 30 O 0.87684358 0.12606539 0.87394157 1 31 O 0.62382740 0.37351381 0.87545554 1 32 O -0.00001246 0.50001813 -0.00006100 2 33 Zn 0.24715548 0.75009218 0.00082706 2 34 Zn 0.00277393 0.74942738 0.25056842 2 35 Zn 0.25276054 0.49571619 0.25043383 2 36 Zn 0.12759138 0.62220385 0.12754857 1 37 O 0.37415824 0.87363305 0.12636662 1 38 O 0.38715821 0.61338819 0.38660825 1 39 O 0.12760060 0.87244346 0.37779037 1 40 O 0.00000442 0.50001272 0.50000278 2 41 Zn 0.25277135 0.74956753 0.50428723 2 42 Zn -0.00276626 0.74943473 0.74943354 2 43 Zn 0.25277118 0.50428752 0.74956685 2 44 Zn 0.12539317 0.62514664 0.62514553 1 45 O 0.37617853 0.87545812 0.62648345 1 46 O 0.37617556 0.62648590 0.87545866 1 47 O 0.12314924 0.87394710 0.87394798 1 48 O 0.49999424 0.49997839 0.00003248 2 49 Zn 0.75283846 0.75009301 -0.00081468 2 50 Zn 0.49975162 0.75022253 0.24977835 2 51 Zn 0.74723594 0.50428409 0.25043398 2 52 Zn 0.62382795 0.62648690 0.12454989 1 53 O 0.87684098 0.87393874 0.12606767 1 54 O 0.87460978 0.62514566 0.37485732 1 55 O 0.62382670 0.87545244 0.37351342 1 56 O 0.74723175 0.74956487 0.49571390 2 57 Zn 0.50024726 0.75022008 0.75022037 2 58 Zn 0.74723165 0.49571313 0.74956597 2 59 Zn 0.61284135 0.61338835 0.61338836 1 60 O 0.87239675 0.87244033 0.62221302 1 61 O 0.87239527 0.62221651 0.87243978 1 62 O 0.62585205 0.87362946 0.87362445 1 63 O 0.49999984 0.49999774 0.49999859 3 64 Al coxmol: Writing XMOL coordinates into file Al-subs-nuexp-zincblende222.xyz coceri: Writing CERIUS coordinates into file Al-subs-nuexp-zincblende222.xtl Writing WFSX for COOP/COHP in Al-subs-nuexp-zincblende222.fullBZ.WFSX writewave: Wave Functions Coefficients Number of k-points = 8 Number of Spins = 1 Number of basis orbs = 894 ****** k-point = 1 0.000000 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 2 0.175584 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 3 0.000000 0.180852 0.000000 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 4 0.175584 0.180852 0.000000 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 5 0.000000 0.000000 0.180852 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 6 0.175584 0.000000 0.180852 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 7 0.000000 0.180852 0.180852 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 8 0.175584 0.180852 0.180852 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file siesta: Eigenvalues (eV): ik is eps 1 1 -23.66 -23.12 -23.11 -23.11 -23.07 -22.77 -22.77 -22.73 -22.71 -22.71 -22.64 -22.56 -22.56 -22.56 -22.55 -22.55 -22.55 -22.55 -22.53 -22.52 -22.52 -22.52 -22.52 -22.43 -22.42 -22.42 -22.36 -22.33 -22.33 -22.33 -22.32 -22.32 -11.95 -11.68 -11.65 -11.65 -11.64 -11.64 -11.64 -11.64 -11.62 -11.46 -11.44 -11.44 -11.43 -11.43 -11.43 -11.38 -11.35 -11.33 -11.31 -11.31 -11.31 -11.30 -11.29 -11.29 -11.29 -11.28 -11.26 -11.26 -11.26 -11.26 -11.26 -11.25 -11.25 -11.25 -11.24 -11.24 -11.23 -11.22 -11.20 -11.20 -11.18 -11.18 -11.18 -11.17 -11.17 -11.15 -11.15 -11.15 -11.15 -11.14 -11.14 -11.13 -11.12 -11.12 -11.11 -11.11 -11.11 -11.10 -11.10 -11.10 -11.10 -11.10 -11.09 -11.09 -11.09 -11.08 -11.08 -11.08 -11.06 -11.06 -11.05 -10.96 -10.96 -10.95 -10.92 -10.89 -10.89 -10.86 -10.81 -10.81 -10.79 -10.78 -10.77 -10.77 -10.74 -10.73 -10.73 -10.73 -10.70 -10.70 -10.66 -10.66 -10.66 -10.65 -10.65 -10.64 -10.51 -10.51 -10.51 -10.51 -10.51 -10.50 -10.49 -10.48 -10.48 -10.48 -10.47 -10.47 -10.46 -10.46 -10.46 -10.45 -10.45 -10.45 -10.40 -10.40 -10.40 -10.39 -10.39 -10.39 -10.39 -10.38 -10.38 -10.38 -10.38 -10.38 -10.38 -10.38 -10.37 -10.36 -10.35 -10.33 -10.32 -10.32 -10.32 -10.32 -10.32 -10.32 -10.29 -10.28 -10.28 -10.28 -10.28 -10.27 -10.26 -10.26 -10.26 -10.25 -10.25 -10.13 -10.12 -10.12 -10.08 -10.04 -10.04 -10.04 -10.01 -10.00 -10.00 -9.69 -9.32 -9.29 -9.29 -9.29 -9.28 -9.27 -9.27 -9.13 -9.10 -9.08 -9.08 -9.02 -8.99 -8.94 -8.89 -8.89 -8.88 -8.88 -8.85 -8.83 -8.58 -8.58 -8.58 -8.36 -8.32 -8.32 -8.17 -8.13 -8.12 -8.12 -8.10 -7.85 -7.83 -7.82 -7.81 -7.81 -7.77 -7.76 -7.76 -7.72 -7.69 -7.69 -7.68 -7.68 -7.67 -7.65 -7.63 -7.62 -7.61 -7.59 -7.58 -7.58 -7.57 -7.56 -7.53 -7.53 -7.05 -6.98 -6.98 -6.74 -6.73 -6.73 -6.68 -6.66 -6.66 -6.60 -6.59 -6.58 -6.58 -6.53 -6.53 -6.50 -6.50 -6.47 -6.44 -6.44 -6.39 -6.37 -6.37 -6.36 -6.35 -6.35 -6.35 -6.32 -6.30 -6.30 -6.28 -6.28 -5.73 -5.64 -5.64 -4.80 -1.78 -1.76 -1.68 -1.68 -1.65 -1.64 -0.17 -0.17 -0.14 -0.06 0.05 0.05 0.06 0.12 0.12 0.17 0.17 0.18 0.20 0.21 0.22 0.25 0.27 0.27 0.49 1.84 1.84 1.92 2.04 2.08 2.08 2.29 2.34 2.34 2.35 3.15 3.17 3.26 3.26 3.38 3.43 3.50 3.59 3.81 3.91 3.96 3.96 4.17 4.17 4.21 4.23 4.23 4.27 4.27 4.28 4.32 5.12 5.23 5.23 5.23 5.26 5.26 5.36 5.44 5.44 5.46 5.49 5.62 5.64 5.64 5.68 5.68 5.69 5.76 5.76 5.82 5.83 5.93 5.93 5.99 6.56 6.62 6.63 6.63 7.13 7.28 7.72 7.72 7.74 7.79 7.86 7.98 8.09 8.15 8.15 8.29 8.29 8.36 8.36 8.38 8.41 8.41 8.53 8.58 8.59 8.60 8.60 8.70 8.70 8.74 8.74 8.78 8.79 8.90 8.90 8.90 8.98 8.98 9.02 9.02 9.02 9.03 9.07 9.07 9.08 9.22 9.22 9.22 9.23 9.26 12.06 12.06 15.22 15.24 15.24 17.05 17.10 17.10 19.03 19.80 19.93 20.20 20.20 20.28 23.27 23.91 24.02 24.19 24.41 24.41 24.80 25.81 25.81 25.90 26.38 27.51 27.60 27.60 27.73 27.76 27.83 27.83 28.19 28.20 28.20 28.29 28.58 28.58 28.59 28.88 28.94 28.99 29.13 29.13 29.13 29.25 29.27 29.39 29.39 29.49 29.50 29.58 29.58 29.68 29.85 29.85 29.89 29.93 29.98 30.08 30.08 30.17 30.29 30.29 30.31 30.33 30.33 30.41 30.45 30.48 30.60 30.60 30.65 30.72 30.88 30.89 31.06 31.06 31.08 31.38 31.38 31.46 31.47 31.47 31.60 31.60 31.79 31.87 31.94 31.97 31.97 32.06 32.06 32.08 32.10 32.14 32.25 32.29 32.29 32.32 32.32 32.34 32.34 32.40 32.42 32.43 32.45 32.49 32.49 32.56 32.75 32.75 32.82 32.94 33.04 33.04 33.07 33.07 33.32 33.32 33.44 33.44 33.54 33.66 33.70 33.70 33.76 33.76 33.78 33.99 34.01 34.01 34.01 34.21 34.22 34.22 34.27 34.39 34.42 34.47 34.47 34.75 34.77 34.77 34.77 34.85 34.93 35.05 35.26 35.26 35.28 35.41 35.71 35.71 35.96 36.12 36.12 36.41 36.45 36.45 37.04 37.04 39.61 39.67 39.71 39.71 40.01 40.54 40.84 40.84 41.14 41.37 41.37 41.59 42.18 42.43 42.89 42.90 42.90 43.31 43.31 43.48 44.59 45.39 45.39 45.57 45.78 46.01 46.11 46.11 46.12 46.35 46.35 46.60 46.60 46.66 46.68 46.96 46.96 47.25 47.47 47.47 47.54 47.65 47.72 47.83 47.86 47.87 47.97 47.98 47.99 47.99 48.13 48.13 48.16 48.17 48.35 48.40 48.55 48.57 48.68 48.76 48.76 48.88 48.92 49.41 49.58 49.59 49.59 49.62 49.76 49.76 49.77 49.85 50.10 50.10 50.23 50.23 50.23 50.31 50.50 50.50 50.57 50.69 50.82 50.85 50.85 51.18 51.18 51.31 51.31 51.31 51.40 51.64 51.71 51.71 51.84 51.86 51.86 51.98 52.06 52.06 52.07 52.13 52.17 52.17 52.19 52.32 52.32 52.49 52.61 52.92 53.20 53.20 53.44 53.58 53.58 54.09 54.15 54.15 54.16 54.17 54.31 54.31 54.39 55.00 55.41 55.41 55.45 55.81 55.81 56.30 56.43 56.43 57.13 58.43 58.88 59.07 59.07 59.45 59.94 59.94 60.01 60.24 60.65 60.65 60.71 61.67 61.72 62.33 62.33 62.34 63.51 64.80 66.03 66.11 66.11 66.26 66.26 66.76 66.76 67.41 67.60 67.62 68.88 96.41 96.77 96.86 103.42 103.75 104.03 104.03 104.35 104.40 105.95 105.95 105.95 105.98 106.04 106.12 106.12 106.26 106.26 106.31 106.33 106.33 106.37 106.61 106.61 106.65 106.70 106.70 106.70 106.94 106.96 107.01 107.01 107.15 107.27 107.29 107.29 107.37 107.37 107.41 107.45 107.55 107.55 107.90 107.90 108.01 109.20 110.36 110.61 111.03 111.08 111.09 111.09 111.29 111.41 111.65 111.69 111.82 111.89 112.29 112.78 113.30 113.30 115.53 115.74 116.02 116.02 116.23 116.46 116.54 116.54 116.62 117.09 117.09 117.11 117.18 117.28 117.36 117.36 118.38 118.55 118.74 118.91 118.91 119.30 119.40 119.41 119.67 119.80 120.27 120.27 120.44 121.27 121.27 121.61 121.67 121.67 122.22 122.66 122.66 124.02 124.02 124.02 124.09 124.18 124.29 124.52 124.52 125.10 125.11 125.16 125.18 125.29 125.33 125.33 125.36 125.50 125.62 125.62 125.67 125.67 126.21 126.24 126.31 126.37 126.37 126.59 126.59 126.72 126.75 126.80 126.80 126.84 127.11 127.21 127.21 127.23 127.23 127.24 127.30 127.30 127.46 127.47 127.47 127.65 128.14 128.14 128.16 128.66 128.67 128.97 128.98 129.02 129.83 129.83 130.34 2 1 -23.66 -23.17 -23.10 -23.10 -22.97 -22.94 -22.71 -22.70 -22.70 -22.70 -22.66 -22.63 -22.63 -22.57 -22.54 -22.54 -22.54 -22.53 -22.53 -22.50 -22.47 -22.47 -22.42 -22.42 -22.41 -22.41 -22.41 -22.39 -22.35 -22.35 -22.32 -22.32 -11.95 -11.70 -11.64 -11.58 -11.56 -11.56 -11.54 -11.53 -11.52 -11.51 -11.50 -11.50 -11.50 -11.49 -11.48 -11.47 -11.39 -11.39 -11.38 -11.38 -11.34 -11.34 -11.31 -11.31 -11.30 -11.30 -11.29 -11.29 -11.28 -11.28 -11.28 -11.26 -11.26 -11.25 -11.25 -11.25 -11.25 -11.24 -11.24 -11.22 -11.22 -11.19 -11.19 -11.18 -11.18 -11.18 -11.17 -11.16 -11.16 -11.15 -11.15 -11.15 -11.15 -11.14 -11.13 -11.11 -11.11 -11.11 -11.11 -11.10 -11.09 -11.07 -11.06 -11.06 -11.04 -11.02 -11.01 -11.01 -11.00 -11.00 -10.99 -10.95 -10.93 -10.93 -10.93 -10.86 -10.86 -10.84 -10.82 -10.82 -10.78 -10.78 -10.72 -10.72 -10.72 -10.71 -10.70 -10.70 -10.63 -10.60 -10.57 -10.56 -10.56 -10.56 -10.56 -10.54 -10.54 -10.54 -10.53 -10.53 -10.52 -10.51 -10.51 -10.49 -10.48 -10.47 -10.46 -10.46 -10.46 -10.45 -10.45 -10.44 -10.43 -10.43 -10.43 -10.42 -10.41 -10.40 -10.40 -10.40 -10.39 -10.38 -10.38 -10.38 -10.36 -10.35 -10.35 -10.34 -10.34 -10.34 -10.34 -10.33 -10.33 -10.33 -10.31 -10.30 -10.30 -10.30 -10.29 -10.29 -10.28 -10.27 -10.27 -10.26 -10.26 -10.22 -10.22 -10.22 -10.22 -10.21 -10.20 -10.19 -10.19 -10.16 -10.16 -9.84 -9.73 -9.73 -9.72 -9.69 -9.66 -9.66 -9.58 -9.50 -9.49 -9.49 -9.49 -9.38 -9.38 -9.37 -9.36 -9.23 -9.08 -8.97 -8.93 -8.76 -8.71 -8.71 -8.69 -8.44 -8.43 -8.33 -8.33 -8.31 -8.30 -8.15 -8.13 -8.13 -8.13 -8.11 -8.09 -8.09 -8.07 -8.06 -8.06 -7.98 -7.98 -7.98 -7.86 -7.82 -7.76 -7.57 -7.57 -7.51 -7.44 -7.37 -7.37 -7.27 -7.27 -7.17 -7.15 -7.15 -7.12 -7.05 -7.05 -7.05 -7.03 -7.03 -7.03 -6.99 -6.97 -6.97 -6.97 -6.96 -6.95 -6.94 -6.94 -6.89 -6.89 -6.74 -6.65 -6.58 -6.58 -6.56 -6.43 -6.40 -6.38 -6.38 -6.38 -6.33 -6.33 -6.31 -6.30 -6.30 -6.29 -6.28 -6.28 -5.96 -5.96 -5.87 -5.87 -3.52 -3.50 -1.23 -1.23 -1.13 -1.13 -1.11 -1.10 -1.10 -1.10 -0.50 -0.33 -0.02 0.07 0.07 0.11 0.11 0.15 0.16 0.27 0.72 0.72 0.90 0.90 1.60 1.60 1.62 1.64 1.70 1.70 1.80 1.84 2.64 2.68 2.83 2.83 2.88 2.91 2.93 2.93 2.98 2.99 2.99 3.05 3.11 3.20 3.20 3.28 3.54 3.57 3.60 3.70 3.88 4.21 4.79 4.79 5.02 5.10 5.11 5.13 5.13 5.14 5.35 5.35 5.44 5.45 5.45 5.49 5.50 5.52 6.48 6.59 6.66 6.69 6.69 6.72 6.96 6.96 7.04 7.10 7.10 7.16 7.16 7.23 7.24 7.26 7.27 7.27 7.34 7.34 7.36 7.36 7.46 7.48 7.54 7.62 7.86 7.91 7.91 7.94 7.94 7.98 8.14 8.14 8.14 8.16 8.26 8.26 8.56 8.56 8.62 8.63 8.72 8.72 8.78 8.81 8.83 8.83 8.84 8.96 8.96 9.02 9.03 9.03 9.11 9.13 9.13 9.15 9.45 10.59 10.76 12.54 13.30 13.33 14.86 15.32 16.03 16.03 16.81 16.81 16.91 19.01 21.98 21.98 22.02 22.74 22.74 23.14 23.71 23.86 25.00 25.27 26.29 26.46 26.46 26.51 26.51 26.67 26.67 26.77 26.79 26.79 27.08 27.08 27.21 27.43 27.44 28.51 28.61 28.67 28.67 28.79 28.80 28.80 29.13 29.14 29.14 29.14 29.20 29.31 29.35 29.41 29.41 29.48 29.50 29.60 29.61 29.61 29.72 29.96 30.24 30.24 30.29 30.31 30.40 30.49 30.49 30.54 30.56 30.56 30.72 30.95 30.95 31.06 31.23 31.26 31.35 31.35 31.45 31.48 31.51 31.66 31.73 31.73 31.83 31.86 31.86 32.00 32.00 32.03 32.06 32.13 32.13 32.14 32.17 32.19 32.25 32.25 32.44 32.55 32.55 32.55 32.69 32.73 32.87 32.87 32.91 32.94 32.94 33.02 33.12 33.22 33.24 33.24 33.34 33.34 33.45 33.53 33.53 33.55 33.55 33.55 33.59 33.61 33.65 33.70 33.84 33.87 33.89 33.90 33.90 33.93 33.97 33.97 34.01 34.07 34.07 34.20 34.52 34.53 34.56 34.56 34.61 34.61 34.61 34.63 34.68 34.73 34.79 34.79 34.97 34.97 35.13 35.15 35.15 35.19 35.77 35.77 36.15 36.30 36.39 36.39 36.71 36.71 36.75 36.87 36.87 37.36 39.82 39.82 39.89 40.59 40.78 40.89 40.89 41.34 41.34 41.69 41.93 44.52 44.80 45.03 45.05 45.05 45.55 45.56 45.56 45.71 45.71 45.92 46.17 46.31 46.31 46.54 46.67 46.73 46.89 46.89 46.89 47.07 47.07 47.28 47.64 47.64 47.77 47.78 47.86 47.89 48.02 48.03 48.03 48.15 48.15 48.15 48.31 48.39 48.58 48.60 48.60 48.74 48.84 49.10 49.10 49.11 49.14 49.14 49.18 49.36 49.46 49.46 49.71 49.71 49.77 49.84 49.86 50.25 50.27 50.32 50.44 50.51 50.53 50.53 50.68 50.73 50.75 50.81 50.85 51.00 51.00 51.25 51.31 51.31 51.59 51.60 51.66 51.75 51.75 51.95 52.07 52.07 52.11 52.21 52.22 52.22 52.32 52.33 52.33 52.37 52.45 52.55 52.60 52.60 52.63 52.64 52.68 52.73 52.73 53.10 53.17 53.17 53.42 53.58 53.61 53.61 53.73 53.73 53.92 54.73 55.03 55.03 56.14 56.36 56.87 56.88 57.20 57.23 57.76 57.76 57.90 59.37 59.84 59.94 59.94 60.44 61.19 61.51 61.85 61.85 62.40 63.35 64.26 64.42 64.42 64.65 64.76 64.80 64.80 65.81 65.92 66.18 66.29 66.63 66.85 66.85 68.65 68.86 98.32 98.77 98.87 99.06 99.74 99.79 104.84 104.84 104.86 105.05 105.07 105.21 105.21 105.25 105.86 106.15 106.15 106.17 106.30 106.32 106.32 106.36 106.45 106.45 106.56 106.69 106.70 106.72 106.75 106.76 106.76 106.87 106.95 106.95 107.07 107.07 107.22 107.58 108.31 108.41 108.41 108.69 108.81 108.86 108.86 108.87 109.20 109.44 109.82 109.84 109.84 109.86 109.89 109.89 110.58 110.87 110.92 111.04 111.07 111.37 111.79 112.12 115.16 115.73 115.73 115.90 116.06 116.16 116.58 116.58 118.01 118.01 118.38 118.57 118.57 119.50 119.51 119.51 119.53 119.72 119.78 119.89 119.89 119.98 120.34 120.61 120.94 121.52 121.52 121.56 121.79 121.79 121.89 122.08 122.08 122.36 122.50 122.68 122.69 122.75 122.75 123.32 123.33 123.69 123.70 123.82 123.82 123.96 124.55 124.55 124.69 124.74 124.87 124.87 125.11 125.23 125.23 125.34 125.34 125.34 125.50 126.06 126.06 126.28 126.32 126.37 126.80 126.80 126.80 126.89 127.09 127.09 127.23 127.23 127.26 127.31 127.31 127.58 127.58 127.62 127.80 127.80 127.93 128.10 128.32 128.33 128.33 128.33 128.42 128.91 128.91 129.36 129.36 129.39 129.53 3 1 -23.66 -23.16 -23.12 -23.10 -22.96 -22.94 -22.71 -22.71 -22.70 -22.69 -22.67 -22.64 -22.64 -22.59 -22.54 -22.53 -22.53 -22.53 -22.52 -22.47 -22.47 -22.47 -22.43 -22.40 -22.40 -22.40 -22.39 -22.39 -22.38 -22.36 -22.34 -22.32 -11.94 -11.68 -11.62 -11.58 -11.58 -11.57 -11.56 -11.53 -11.53 -11.52 -11.51 -11.51 -11.51 -11.49 -11.49 -11.47 -11.40 -11.40 -11.39 -11.38 -11.34 -11.33 -11.32 -11.30 -11.30 -11.29 -11.29 -11.28 -11.27 -11.27 -11.26 -11.26 -11.25 -11.25 -11.25 -11.24 -11.24 -11.23 -11.23 -11.22 -11.20 -11.20 -11.19 -11.19 -11.17 -11.17 -11.17 -11.17 -11.15 -11.15 -11.14 -11.14 -11.14 -11.14 -11.13 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34.71 34.80 34.83 34.85 34.86 34.94 35.22 35.24 35.39 35.43 35.49 35.65 35.68 35.76 35.77 36.12 36.15 36.42 36.42 36.48 36.85 37.04 37.07 37.37 37.77 39.30 39.35 39.52 39.78 39.89 39.92 40.12 41.24 41.29 41.45 41.71 44.16 44.70 44.72 44.89 45.08 45.15 45.28 45.39 45.54 45.85 46.10 46.13 46.32 46.33 46.64 46.67 46.68 46.71 46.81 46.89 46.92 47.03 47.07 47.10 47.21 47.23 47.35 47.58 47.59 47.78 47.79 47.88 47.91 48.21 48.22 48.22 48.29 48.32 48.50 48.55 48.65 48.76 48.86 48.90 49.04 49.20 49.25 49.26 49.44 49.45 49.46 49.83 49.85 50.07 50.10 50.23 50.28 50.41 50.53 50.68 50.72 50.78 50.82 50.83 50.90 51.01 51.06 51.11 51.13 51.16 51.17 51.24 51.25 51.27 51.32 51.47 51.50 51.55 51.64 51.71 51.72 51.86 51.97 52.03 52.07 52.12 52.33 52.39 52.55 52.71 52.73 52.76 52.84 52.86 52.87 52.90 53.01 53.05 53.06 53.09 53.16 53.19 53.20 53.27 53.47 53.47 53.79 54.08 54.93 55.07 55.09 56.33 56.51 56.95 57.05 57.14 57.74 58.13 58.25 58.33 59.22 59.58 59.76 59.77 60.45 61.41 61.42 61.59 61.77 62.14 62.72 63.81 63.88 63.96 64.22 65.34 65.40 65.42 65.84 66.54 66.59 66.75 67.17 67.53 67.58 67.99 68.82 98.59 98.79 98.88 99.29 99.69 99.71 104.42 104.58 104.63 104.71 104.91 105.13 105.13 105.15 105.76 106.10 106.27 106.30 106.31 106.32 106.36 106.38 106.44 106.51 106.55 106.55 106.59 106.59 106.64 106.72 106.80 106.85 106.87 106.90 107.00 107.11 107.28 107.58 107.98 107.98 108.26 108.51 108.56 108.62 108.96 109.58 109.60 109.70 109.72 109.74 109.77 110.08 110.21 110.23 110.24 110.49 110.86 110.99 111.04 111.29 111.44 111.58 114.79 115.06 115.23 115.33 115.47 115.95 116.03 116.15 117.44 117.80 118.03 118.25 118.35 119.30 119.32 119.37 119.48 119.66 119.75 119.87 120.48 120.60 120.92 121.20 121.40 121.49 121.58 121.78 121.84 122.17 122.21 122.22 122.22 122.56 122.70 122.74 122.91 122.95 123.14 123.23 123.29 123.32 123.46 123.84 124.06 124.08 124.18 124.51 124.59 124.60 124.84 124.95 125.24 125.37 125.40 125.40 125.70 125.73 125.73 126.17 126.18 126.23 126.42 126.51 126.55 126.59 126.87 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28.76 28.83 28.83 29.04 29.04 29.82 30.01 30.02 30.04 30.07 30.11 30.22 30.32 30.34 30.43 30.48 30.53 30.65 30.68 30.73 30.73 30.77 30.78 30.82 30.86 30.87 30.93 30.96 30.98 30.98 31.16 31.21 31.22 31.48 31.59 31.60 31.61 31.62 31.77 31.79 31.84 31.94 32.04 32.15 32.20 32.22 32.23 32.26 32.28 32.29 32.38 32.39 32.40 32.42 32.42 32.46 32.46 32.47 32.49 32.53 32.56 32.58 32.59 32.63 32.64 32.70 32.88 32.89 32.90 33.00 33.23 33.56 33.63 33.73 33.74 33.75 33.81 33.88 34.06 34.10 34.11 34.13 34.24 34.24 34.25 34.30 34.34 34.38 34.43 34.43 34.47 34.53 34.55 34.56 34.57 34.60 34.61 34.62 34.70 34.71 34.78 34.84 34.91 34.94 34.97 34.98 35.04 35.11 35.15 35.19 35.31 35.42 35.46 35.57 35.59 35.62 35.72 35.78 35.94 36.48 36.66 36.68 37.09 37.13 37.20 37.37 38.02 38.17 39.30 39.52 39.74 39.97 40.34 40.40 41.70 41.74 41.92 42.75 43.84 43.87 44.32 44.62 44.76 44.89 44.93 45.47 45.57 45.62 45.79 45.89 46.20 46.77 46.81 46.91 47.05 47.12 47.23 47.35 47.45 47.62 47.70 47.75 47.91 47.98 47.99 48.14 48.40 48.47 48.60 48.74 48.78 48.79 48.90 49.03 49.14 49.15 49.24 49.30 49.30 49.39 49.43 49.44 49.44 49.53 49.57 49.69 49.70 49.71 49.72 49.73 49.91 49.91 49.97 49.98 49.99 50.00 50.06 50.08 50.27 50.33 50.36 50.42 50.51 50.71 50.74 50.78 50.80 50.81 50.93 51.20 51.45 51.46 51.61 51.65 51.71 51.77 51.84 51.88 51.93 51.97 51.99 52.02 52.02 52.17 52.42 52.45 52.50 52.52 52.69 52.70 52.80 52.86 52.87 53.08 53.11 53.17 53.47 53.56 53.79 53.81 53.96 54.02 54.13 54.17 54.37 54.51 55.18 55.49 56.43 56.44 59.12 59.19 59.30 59.71 59.80 59.97 60.06 60.44 60.62 61.49 61.95 62.12 62.26 62.63 62.79 63.51 63.58 63.62 63.68 63.88 64.18 64.27 64.46 64.60 64.62 65.09 65.92 66.06 66.17 67.24 67.64 68.61 68.77 99.82 99.89 100.10 100.36 100.46 100.48 100.62 100.75 101.02 101.28 101.52 101.71 104.84 104.86 105.05 105.05 105.20 105.29 105.31 105.34 105.57 105.58 105.78 105.78 106.00 106.01 106.03 106.34 107.01 107.03 107.03 107.13 107.20 107.24 107.62 108.44 108.48 108.49 108.63 108.83 108.84 108.90 108.92 108.95 108.96 109.03 109.58 109.84 109.94 110.17 110.19 110.23 110.24 110.43 110.51 110.54 110.65 110.74 110.76 110.76 110.83 110.95 114.54 114.55 115.41 115.43 116.27 117.98 118.12 118.12 118.36 118.44 118.48 118.76 118.95 119.13 119.19 119.31 119.48 119.76 119.78 119.97 119.99 120.39 120.45 120.47 120.53 120.85 121.04 121.10 121.20 121.81 122.01 122.04 122.44 122.62 122.80 122.91 122.94 123.46 123.66 123.69 123.82 123.99 124.16 124.37 124.43 124.56 124.66 124.77 124.94 125.03 125.09 125.10 125.20 125.33 125.36 125.44 125.50 125.73 125.77 125.86 125.88 125.92 125.98 125.99 126.02 126.15 126.27 126.37 126.52 126.66 126.79 126.81 127.41 127.44 127.68 127.72 127.84 127.87 127.93 127.93 127.98 128.06 128.15 128.20 128.45 128.64 128.65 128.70 128.71 129.44 129.49 129.69 129.93 7 1 -23.65 -23.14 -23.14 -23.12 -22.92 -22.88 -22.88 -22.81 -22.67 -22.67 -22.65 -22.64 -22.62 -22.62 -22.55 -22.51 -22.46 -22.45 -22.44 -22.44 -22.44 -22.43 -22.43 -22.43 -22.43 -22.43 -22.42 -22.42 -22.41 -22.38 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5.45 5.45 5.95 5.95 5.95 5.99 6.23 6.26 6.33 6.33 6.39 6.48 6.49 6.49 6.57 6.66 6.75 6.75 6.81 6.81 6.81 6.98 7.00 7.38 7.66 7.66 7.82 7.82 7.90 7.91 8.01 8.01 8.03 8.04 8.07 8.10 8.15 8.15 8.15 8.25 8.25 8.33 8.33 8.34 8.38 8.40 8.46 8.47 8.47 8.50 8.58 8.62 8.62 8.69 8.72 8.72 8.78 8.78 8.83 8.83 8.90 8.91 8.98 8.99 8.99 9.10 10.47 10.54 13.96 13.96 14.88 14.88 14.98 15.77 15.91 16.06 16.06 16.72 17.69 17.69 17.81 18.04 18.95 19.42 21.27 21.27 23.30 23.36 23.36 23.68 24.39 24.39 24.71 24.91 25.09 25.09 25.11 25.29 25.46 25.46 25.46 25.99 26.42 26.42 27.39 27.90 28.29 28.30 28.45 28.45 28.63 28.63 29.17 29.55 29.55 29.65 29.65 29.81 29.87 30.05 30.05 30.15 30.15 30.29 30.42 30.42 30.52 30.56 30.58 30.58 30.58 30.63 30.69 30.74 30.74 30.76 30.77 30.80 30.80 30.80 30.84 31.25 31.35 31.35 31.60 31.66 31.66 31.68 31.76 31.79 31.92 32.24 32.24 32.25 32.26 32.32 32.33 32.33 32.40 32.41 32.41 32.46 32.46 32.48 32.57 32.58 32.58 32.58 32.58 32.64 32.71 32.71 32.74 32.78 32.83 32.86 32.86 32.91 32.91 32.95 33.09 33.12 33.52 33.52 33.63 33.66 33.75 33.75 34.00 34.07 34.10 34.10 34.31 34.33 34.33 34.33 34.38 34.44 34.44 34.46 34.48 34.49 34.52 34.52 34.53 34.55 34.56 34.56 34.59 34.62 34.64 34.64 34.64 34.72 34.84 34.84 34.95 35.00 35.06 35.15 35.15 35.15 35.35 35.35 35.36 35.45 35.56 35.68 35.76 35.76 36.76 36.76 36.91 37.20 37.39 37.39 37.50 38.31 38.43 39.68 39.68 40.46 40.61 40.99 40.99 41.86 42.04 42.04 43.01 43.74 43.74 44.35 44.40 44.63 44.90 44.90 45.45 45.64 45.64 45.89 46.23 46.63 46.74 46.82 46.82 47.09 47.14 47.14 47.19 47.26 47.26 47.41 47.41 47.69 47.78 47.82 47.87 47.87 48.01 48.33 48.33 48.51 48.56 48.71 48.71 48.73 49.00 49.00 49.06 49.11 49.11 49.16 49.19 49.30 49.32 49.40 49.40 49.40 49.46 49.46 49.46 49.59 49.92 49.92 49.94 49.97 50.07 50.37 50.40 50.40 50.58 50.61 50.61 50.74 50.79 50.91 50.94 50.94 51.08 51.16 51.16 51.25 51.57 51.62 51.62 51.69 51.81 51.81 51.84 51.92 52.04 52.04 52.05 52.08 52.11 52.18 52.18 52.26 52.26 52.35 52.49 52.61 52.74 52.74 52.79 53.30 53.33 53.89 53.90 54.16 54.18 54.27 54.28 54.58 54.58 54.67 54.74 55.61 55.61 56.40 56.57 58.78 58.98 58.98 59.36 59.55 59.55 59.67 60.17 60.35 61.51 61.56 61.56 61.76 62.51 62.51 63.50 63.54 63.80 63.81 63.81 64.22 64.47 64.61 64.61 64.81 66.19 66.87 66.91 66.91 67.52 67.52 68.46 68.70 99.68 99.86 99.86 100.31 100.64 100.64 100.78 100.78 101.39 101.39 101.40 101.78 104.78 104.78 104.85 104.96 105.06 105.08 105.08 105.12 105.25 105.30 105.40 105.41 105.90 105.90 106.17 106.18 106.99 107.03 107.03 107.08 107.15 107.15 107.82 108.87 109.01 109.01 109.09 109.13 109.13 109.21 109.21 109.43 109.48 109.50 109.50 109.66 109.91 109.91 110.00 110.02 110.02 110.11 110.13 110.33 110.34 110.34 110.34 110.61 110.72 110.72 114.82 114.82 115.73 115.73 116.04 117.54 117.54 117.83 117.88 117.88 117.95 118.41 118.68 118.81 119.34 119.34 119.36 119.45 119.45 119.73 120.21 120.40 120.40 120.60 120.71 120.88 121.22 121.22 121.75 121.89 122.23 122.23 122.74 122.90 122.90 122.92 123.58 123.71 123.71 123.75 123.83 123.85 124.02 124.05 124.05 124.67 124.71 124.71 124.76 124.84 125.07 125.07 125.13 125.15 125.30 125.36 125.36 125.37 125.89 125.89 125.89 126.10 126.28 126.28 126.36 126.36 126.36 126.51 126.51 126.54 126.74 127.18 127.20 127.44 127.44 127.61 127.62 127.74 127.87 128.01 128.01 128.13 128.13 128.25 128.48 128.76 128.81 128.90 128.90 129.30 129.30 129.49 129.76 8 1 -23.65 -23.14 -23.13 -23.13 -22.87 -22.87 -22.85 -22.84 -22.77 -22.77 -22.77 -22.59 -22.47 -22.47 -22.46 -22.46 -22.46 -22.46 -22.45 -22.45 -22.44 -22.44 -22.44 -22.43 -22.43 -22.43 -22.43 -22.42 -22.42 -22.42 -22.42 -22.41 -11.92 -11.57 -11.57 -11.56 -11.51 -11.50 -11.50 -11.48 -11.46 -11.46 -11.46 -11.46 -11.45 -11.45 -11.43 -11.43 -11.42 -11.42 -11.42 -11.42 -11.42 -11.40 -11.40 -11.40 -11.40 -11.40 -11.38 -11.38 -11.38 -11.38 -11.37 -11.37 -11.34 -11.34 -11.33 -11.33 -11.30 -11.30 -11.29 -11.29 -11.28 -11.28 -11.26 -11.26 -11.26 -11.26 -11.24 -11.24 -11.08 -11.06 -11.06 -11.02 -11.01 -11.01 -11.01 -11.01 -11.01 -11.00 -11.00 -11.00 -10.99 -10.98 -10.97 -10.97 -10.96 -10.96 -10.96 -10.95 -10.95 -10.94 -10.93 -10.93 -10.93 -10.85 -10.85 -10.84 -10.84 -10.83 -10.82 -10.81 -10.81 -10.80 -10.79 -10.79 -10.79 -10.79 -10.79 -10.79 -10.77 -10.77 -10.76 -10.76 -10.76 -10.69 -10.69 -10.67 -10.51 -10.50 -10.50 -10.50 -10.50 -10.48 -10.48 -10.47 -10.46 -10.46 -10.45 -10.44 -10.42 -10.41 -10.41 -10.41 -10.41 -10.41 -10.40 -10.37 -10.37 -10.37 -10.35 -10.34 -10.34 -10.34 -10.34 -10.32 -10.32 -10.32 -10.32 -10.31 -10.31 -10.30 -10.29 -10.29 -10.29 -10.29 -10.29 -10.28 -10.27 -10.27 -10.27 -10.25 -10.25 -10.25 -10.25 -10.24 -10.24 -10.23 -10.23 -10.22 -10.21 -10.21 -10.21 -10.19 -10.19 -10.19 -10.19 -9.90 -9.68 -9.66 -9.66 -9.58 -9.57 -9.57 -9.44 -9.41 -9.38 -9.37 -9.37 -9.37 -9.37 -9.36 -9.35 -9.35 -9.34 -9.34 -9.33 -9.32 -9.31 -9.31 -9.30 -8.48 -8.48 -8.47 -8.11 -8.11 -8.10 -8.09 -8.08 -8.06 -8.00 -7.86 -7.84 -7.84 -7.71 -7.65 -7.65 -7.61 -7.59 -7.59 -7.55 -7.54 -7.54 -7.54 -7.52 -7.49 -7.49 -7.49 -7.48 -7.47 -7.47 -7.44 -7.44 -7.30 -7.30 -7.27 -7.22 -7.16 -7.16 -7.11 -7.07 -7.06 -7.04 -7.04 -7.04 -7.03 -7.03 -7.01 -7.00 -7.00 -7.00 -6.97 -6.96 -6.94 -6.94 -6.94 -6.90 -6.35 -6.30 -6.30 -6.08 -6.04 -6.04 -6.01 -6.00 -6.00 -6.00 -6.00 -6.00 -5.94 -5.94 -5.93 -5.92 -2.32 -2.29 -2.29 -2.27 -2.26 -2.24 -2.24 -2.23 0.45 0.48 0.48 0.52 0.57 0.58 0.58 0.62 0.76 0.78 0.79 0.79 0.79 0.79 0.82 0.82 0.83 0.84 0.84 0.88 0.90 0.92 0.92 1.10 2.83 2.83 2.85 2.91 2.94 2.94 3.11 3.15 3.15 3.15 3.23 3.25 3.30 3.30 3.30 3.30 3.33 3.34 3.34 3.35 3.37 3.37 3.37 3.85 4.97 4.98 4.98 5.04 5.22 5.22 5.24 5.35 5.84 5.86 5.88 6.03 6.03 6.24 6.30 6.30 6.33 6.40 6.42 6.42 6.49 6.52 6.62 6.64 6.64 6.66 6.66 6.70 6.71 6.75 6.75 6.90 7.86 7.98 7.98 8.17 8.30 8.32 8.35 8.35 8.39 8.48 8.48 8.53 8.55 8.56 8.56 8.63 8.65 8.66 8.67 8.67 8.67 8.68 8.68 8.69 8.73 8.73 8.74 8.77 8.77 8.79 8.80 8.86 8.86 8.89 8.89 8.94 8.95 8.97 8.97 9.03 10.38 10.50 14.73 14.73 14.78 15.45 15.45 15.56 18.14 18.14 18.17 18.22 18.22 18.27 18.30 18.30 18.31 18.33 18.42 18.50 18.59 18.59 18.59 20.41 20.41 20.44 22.58 23.49 24.01 24.01 24.67 24.74 24.79 24.94 25.21 25.21 25.24 25.95 25.95 27.82 29.04 29.04 29.10 29.11 29.19 29.19 29.51 29.78 29.78 29.79 29.80 30.03 30.06 30.06 30.41 30.59 30.91 30.91 30.97 31.18 31.22 31.22 31.27 31.29 31.29 31.33 31.34 31.37 31.37 31.40 31.43 31.43 31.43 31.58 31.58 31.61 31.62 31.66 31.67 31.67 31.72 31.72 31.72 31.73 31.76 31.76 31.79 31.79 31.82 31.82 31.84 31.89 31.89 31.89 31.91 32.08 32.15 32.15 32.31 32.35 32.35 32.48 32.52 32.56 32.72 32.79 32.81 32.81 32.83 32.84 32.89 32.89 32.96 32.98 32.98 33.71 33.76 33.81 33.81 33.87 33.94 34.12 34.12 34.14 34.16 34.16 34.17 34.25 34.26 34.29 34.31 34.33 34.33 34.37 34.37 34.61 34.80 34.80 34.92 35.00 35.00 35.02 35.04 35.07 35.08 35.08 35.08 35.14 35.16 35.18 35.18 35.23 35.29 35.29 35.31 35.36 35.36 35.43 35.45 35.51 35.51 35.52 35.67 35.67 35.69 35.74 35.74 36.47 38.44 38.44 38.67 41.40 41.41 41.41 41.44 41.58 41.85 42.10 42.10 42.17 42.17 42.19 42.34 42.35 42.36 42.36 42.40 42.40 42.45 42.56 42.80 44.07 44.07 44.10 45.85 45.99 46.83 47.09 47.09 47.10 47.83 47.98 48.02 48.07 48.07 48.16 48.26 48.26 48.29 48.43 48.43 48.49 48.60 48.73 48.75 48.75 48.76 48.79 48.92 48.96 48.96 49.03 49.03 49.07 49.13 49.21 49.21 49.21 49.22 49.37 49.37 49.42 49.57 49.57 49.59 49.63 49.66 49.70 49.72 49.72 49.74 49.78 49.78 49.90 49.90 49.94 50.16 50.16 50.37 50.37 50.41 51.23 51.40 51.63 51.66 51.67 51.75 51.75 51.75 51.76 51.86 52.13 52.23 52.23 52.34 52.36 52.36 52.47 52.51 52.51 52.57 52.58 52.67 52.80 52.80 52.87 52.97 52.99 53.03 53.03 53.04 53.21 53.21 53.24 53.31 53.31 53.40 54.50 54.50 54.88 56.07 56.10 56.13 56.13 56.57 57.79 58.17 58.49 58.49 61.12 61.68 62.66 62.66 62.78 63.03 63.03 63.30 63.32 63.49 63.49 63.49 63.55 63.66 63.66 63.67 63.83 63.83 63.91 64.07 64.19 64.39 65.17 65.17 65.35 67.58 67.58 68.66 68.76 101.16 101.17 101.17 101.39 101.39 101.40 101.43 101.44 101.44 101.52 101.59 101.63 101.63 101.66 101.66 101.72 101.73 101.73 101.86 102.68 102.68 102.71 104.48 104.61 108.36 108.37 108.42 108.42 108.47 108.62 108.62 108.80 108.81 108.87 108.90 109.11 109.11 109.14 109.16 109.16 109.20 109.33 109.37 109.37 109.38 109.46 109.52 109.52 109.53 109.56 109.57 109.60 109.63 109.63 109.72 109.72 109.73 109.81 109.87 110.46 110.52 110.52 115.10 116.60 116.60 116.66 116.99 117.03 117.12 117.12 117.17 117.32 117.32 117.39 117.41 117.46 117.53 117.54 117.54 117.59 117.61 117.61 117.75 119.37 119.50 119.50 121.75 121.91 121.91 122.63 122.66 122.69 122.69 122.94 123.13 123.70 124.22 124.22 124.37 124.37 124.59 124.59 124.63 124.65 124.69 124.74 124.74 124.84 124.86 124.92 124.95 124.95 125.20 125.20 125.30 125.34 125.46 125.46 125.47 125.52 125.52 125.59 125.71 125.71 125.73 125.74 125.76 125.78 125.80 125.80 125.82 125.88 125.89 126.09 126.09 126.09 126.31 126.36 126.36 127.62 127.62 127.86 128.62 128.86 128.86 129.00 129.29 129.29 129.31 129.41 129.62 129.68 129.91 129.92 129.92 siesta: Fermi energy = -3.466015 eV siesta: PDOS info: siesta: e1, e2, sigma, nhist: -15.00 eV 10.00 eV 0.10 eV 500 siesta: Program's energy decomposition (eV): siesta: Ebs = -6295.389990 siesta: Eions = 70769.615775 siesta: Ena = 5953.604152 siesta: Ekin = 58098.575274 siesta: Enl = -43183.895508 siesta: DEna = -112.626853 siesta: DUscf = 24.689926 siesta: DUext = 0.000000 siesta: Exc = -10063.938538 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -60053.207749 siesta: Etot = -60053.207322 siesta: FreeEng = -60053.228609 siesta: Final energy (eV): siesta: Band Struct. = -6295.389990 siesta: Kinetic = 58098.575274 siesta: Hartree = 18733.938151 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -10063.938538 siesta: Ion-electron = -88859.731589 siesta: Ion-ion = -37962.050620 siesta: Ekinion = 0.000000 siesta: Total = -60053.207322 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.021805 0.000002 0.000003 siesta: 0.000002 -0.027789 -0.000002 siesta: 0.000003 -0.000002 -0.027788 siesta: Cell volume = 800.059463 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00028093 0.00028624 Ry/Bohr**3 siesta: 0.02579408 0.02628161 eV/Ang**3 siesta: 41.32712294 42.10824068 kBar (Free)E+ p_basis*V_orbitals = -60026.202793 (Free)Eharris+ p_basis*V_orbitals = -60026.203173 Hirshfeld Net Atomic Populations: Atom # Qatom Species 1 0.330 Zn 2 0.335 Zn 3 0.335 Zn 4 0.335 Zn 5 -0.343 O 6 -0.344 O 7 -0.344 O 8 -0.344 O 9 0.345 Zn 10 0.348 Zn 11 0.335 Zn 12 0.335 Zn 13 -0.344 O 14 -0.315 O 15 -0.344 O 16 -0.344 O 17 0.347 Zn 18 0.335 Zn 19 0.346 Zn 20 0.335 Zn 21 -0.344 O 22 -0.344 O 23 -0.344 O 24 -0.315 O 25 0.332 Zn 26 0.348 Zn 27 0.346 Zn 28 0.335 Zn 29 -0.344 O 30 -0.344 O 31 -0.343 O 32 -0.344 O 33 0.345 Zn 34 0.335 Zn 35 0.335 Zn 36 0.348 Zn 37 -0.344 O 38 -0.344 O 39 -0.315 O 40 -0.344 O 41 0.336 Zn 42 0.348 Zn 43 0.335 Zn 44 0.348 Zn 45 -0.344 O 46 -0.344 O 47 -0.344 O 48 -0.343 O 49 0.332 Zn 50 0.335 Zn 51 0.346 Zn 52 0.348 Zn 53 -0.344 O 54 -0.343 O 55 -0.344 O 56 -0.344 O 57 0.348 Zn 58 0.346 Zn 59 0.348 Zn 60 -0.315 O 61 -0.344 O 62 -0.344 O 63 -0.344 O 64 0.345 Al Voronoi Net Atomic Populations: Atom # Qatom Species 1 0.407 Zn 2 0.410 Zn 3 0.410 Zn 4 0.410 Zn 5 -0.419 O 6 -0.422 O 7 -0.422 O 8 -0.423 O 9 0.421 Zn 10 0.422 Zn 11 0.410 Zn 12 0.410 Zn 13 -0.420 O 14 -0.389 O 15 -0.421 O 16 -0.420 O 17 0.425 Zn 18 0.410 Zn 19 0.419 Zn 20 0.410 Zn 21 -0.422 O 22 -0.420 O 23 -0.420 O 24 -0.389 O 25 0.411 Zn 26 0.422 Zn 27 0.419 Zn 28 0.410 Zn 29 -0.422 O 30 -0.423 O 31 -0.419 O 32 -0.422 O 33 0.421 Zn 34 0.410 Zn 35 0.410 Zn 36 0.422 Zn 37 -0.420 O 38 -0.421 O 39 -0.389 O 40 -0.420 O 41 0.415 Zn 42 0.422 Zn 43 0.410 Zn 44 0.422 Zn 45 -0.423 O 46 -0.422 O 47 -0.422 O 48 -0.420 O 49 0.411 Zn 50 0.410 Zn 51 0.419 Zn 52 0.422 Zn 53 -0.422 O 54 -0.419 O 55 -0.423 O 56 -0.422 O 57 0.422 Zn 58 0.419 Zn 59 0.422 Zn 60 -0.389 O 61 -0.420 O 62 -0.420 O 63 -0.421 O 64 0.468 Al Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e * Maximum dynamic memory allocated : Node 0 = 105 MB * Maximum dynamic memory allocated : Node 1 = 100 MB * Maximum dynamic memory allocated : Node 2 = 97 MB * Maximum dynamic memory allocated : Node 3 = 98 MB * Maximum dynamic memory allocated : Node 4 = 99 MB * Maximum dynamic memory allocated : Node 5 = 99 MB * Maximum dynamic memory allocated : Node 6 = 97 MB * Maximum dynamic memory allocated : Node 7 = 96 MB * Maximum dynamic memory allocated : Node 8 = 99 MB * Maximum dynamic memory allocated : Node 9 = 98 MB * Maximum dynamic memory allocated : Node 10 = 96 MB * Maximum dynamic memory allocated : Node 11 = 96 MB * Maximum memory occured during cdiag timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 22913.953 22913.953 100.00 timer: Setup 1 27.768 27.768 0.12 timer: bands 1 0.015 0.015 0.00 timer: writewave 2 40.632 81.263 0.35 timer: KSV_init 1 0.004 0.004 0.00 timer: IterMD 18 1225.670 22062.053 96.28 timer: hsparse 18 1.556 28.013 0.12 timer: overlap 18 1.426 25.676 0.11 timer: IterSCF 112 180.236 20186.407 88.10 timer: kinefsm 36 0.925 33.294 0.15 timer: nlefsm 36 16.838 606.168 2.65 timer: DHSCF 131 49.470 6480.608 28.28 timer: DHSCF1 1 2.193 2.193 0.01 timer: DHSCF2 18 89.709 1614.765 7.05 timer: REORD 1097 0.002 2.035 0.01 timer: POISON 149 0.315 46.908 0.20 timer: DHSCF3 131 32.563 4265.707 18.62 timer: rhoofd 131 14.180 1857.604 8.11 timer: cellXC 131 2.302 301.567 1.32 timer: vmat 130 14.430 1875.876 8.19 timer: MolMec 36 0.000 0.006 0.00 timer: diagon 112 122.443 13713.658 59.85 timer: c-eigval 896 5.614 5030.260 21.95 timer: c-buildHS 896 0.044 39.042 0.17 timer: cdiag 1809 6.227 11264.171 49.16 timer: cdiag1 1809 0.741 1339.715 5.85 timer: cdiag2 1809 2.332 4218.631 18.41 timer: cdiag3 1809 2.799 5063.983 22.10 timer: cdiag4 1808 0.147 266.026 1.16 timer: c-eigvec 904 6.886 6225.156 27.17 timer: c-buildD 896 2.804 2512.450 10.96 timer: DHSCF4 18 33.139 596.501 2.60 timer: dfscf 18 28.205 507.681 2.22 timer: overfsm 18 0.428 7.700 0.03 timer: pdos 1 554.785 554.785 2.42 timer: optical 1 127.548 127.548 0.56 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 1914.535 1914.535 100.00 elaps: Setup 1 2.450 2.450 0.13 elaps: bands 1 0.005 0.005 0.00 elaps: writewave 2 3.407 6.814 0.36 elaps: KSV_init 1 0.005 0.005 0.00 elaps: IterMD 18 102.401 1843.212 96.27 elaps: hsparse 18 0.160 2.874 0.15 elaps: overlap 18 0.141 2.531 0.13 elaps: IterSCF 112 15.059 1686.560 88.09 elaps: kinefsm 36 0.093 3.344 0.17 elaps: nlefsm 36 1.608 57.902 3.02 elaps: DHSCF 131 4.146 543.191 28.37 elaps: DHSCF1 1 0.189 0.189 0.01 elaps: DHSCF2 18 7.486 134.753 7.04 elaps: REORD 1097 0.000 0.203 0.01 elaps: POISON 149 0.027 3.996 0.21 elaps: DHSCF3 131 2.717 355.886 18.59 elaps: rhoofd 131 1.239 162.282 8.48 elaps: cellXC 131 0.192 25.108 1.31 elaps: vmat 130 1.204 156.475 8.17 elaps: MolMec 36 0.000 0.000 0.00 elaps: diagon 112 10.226 1145.281 59.82 elaps: c-eigval 896 0.469 419.885 21.93 elaps: c-buildHS 896 0.004 3.938 0.21 elaps: cdiag 1809 0.512 927.015 48.42 elaps: cdiag1 1809 0.062 112.020 5.85 elaps: cdiag2 1809 0.195 351.867 18.38 elaps: cdiag3 1809 0.234 422.702 22.08 elaps: cdiag4 1808 0.010 18.453 0.96 elaps: c-eigvec 904 0.562 507.635 26.51 elaps: c-buildD 896 0.248 221.878 11.59 elaps: DHSCF4 18 2.901 52.225 2.73 elaps: dfscf 18 2.473 44.506 2.32 elaps: overfsm 18 0.046 0.826 0.04 elaps: pdos 1 56.848 56.848 2.97 elaps: optical 1 0.001 0.001 0.00 >> End of run: 25-MAY-2017 3:45:17