Siesta Version: siesta-3.2-pl-5 Architecture : intel11-bullxmpi Compiler flags: mpif90 -w -O1 -mp PARALLEL version * Running on 12 nodes in parallel >> Start of run: 31-MAY-2017 16:50:54 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel Al-subs-nuexp-zincblende222 NumberOfAtoms 64 NumberOfSpecies 3 %block ChemicalSpeciesLabel 1 8 O 2 30 Zn 3 13 Al %endblock ChemicalSpeciesLabel LatticeConstant 1.0 Ang %block LatticeParameters 9.83585516 9.192388 9.192388 90.000000 90.000000 90.000000 %endblock LatticeParameters AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.000000130 0.000000160 0.000000290 2 0.249942360 0.249942330 0.000404940 2 0.000405180 0.249942330 0.249942310 2 0.249942350 0.000405070 0.249942350 2 0.125235780 0.125235660 0.125235750 1 0.375304560 0.375304490 0.125495090 1 0.375304550 0.125495080 0.375304520 1 0.125495030 0.375304570 0.375304570 1 -0.000000120 -0.000000170 0.500000090 2 0.250398530 0.250398520 0.498128560 2 -0.000405150 0.249942340 0.750057650 2 0.249942340 -0.000405230 0.750057670 2 0.126797580 0.126797540 0.624426580 1 0.386332960 0.386332840 0.613666970 1 0.375573630 0.126797470 0.873202560 1 0.126797480 0.375573420 0.873202390 1 0.500000010 -0.000000160 -0.000000130 2 0.750057670 0.249942380 -0.000404990 2 0.498128390 0.250398540 0.250398520 2 0.750057620 -0.000405240 0.249942330 2 0.624426050 0.126797440 0.126797510 1 0.873202560 0.375573640 0.126797480 1 0.873202540 0.126797520 0.375573080 1 0.613666990 0.386332850 0.386332850 1 0.500000080 0.000000210 0.499999940 2 0.749601580 0.250398580 0.501871430 2 0.501871660 0.250398580 0.749601470 2 0.750057690 0.000405530 0.750057710 2 0.624695420 0.125495300 0.624695360 1 0.874504950 0.375304590 0.624695450 1 0.874764540 0.125235660 0.874764420 1 0.624695460 0.375304550 0.874504860 1 -0.000000090 0.500000080 -0.000000110 2 0.249942370 0.750057650 -0.000405030 2 -0.000405230 0.750057630 0.249942330 2 0.250398510 0.498128400 0.250398520 2 0.126797490 0.624426190 0.126797580 1 0.375573440 0.873202620 0.126797580 1 0.386332950 0.613667000 0.386332880 1 0.126797580 0.873202490 0.375573100 1 0.000000170 0.500000090 0.499999980 2 0.250398590 0.749601600 0.501871410 2 0.000405550 0.750057680 0.750057700 2 0.250398600 0.501871660 0.749601460 2 0.125495320 0.624695410 0.624695320 1 0.375304650 0.874504950 0.624695390 1 0.375304610 0.624695450 0.874504840 1 0.125235610 0.874764490 0.874764450 1 0.500000020 0.500000060 0.000000220 2 0.750057660 0.750057680 0.000405310 2 0.501871580 0.749601530 0.250398640 2 0.749601530 0.501871630 0.250398650 2 0.624695300 0.624695360 0.125495360 1 0.874764490 0.874764470 0.125235680 1 0.874504930 0.624695490 0.375304620 1 0.624695420 0.874504880 0.375304650 1 0.749601460 0.749601470 0.498128710 2 0.498128440 0.749601440 0.749601350 2 0.749601460 0.498128460 0.749601400 2 0.613666740 0.613666760 0.613666770 1 0.873202480 0.873202430 0.624427070 1 0.873202420 0.624426950 0.873202370 1 0.624426840 0.873202370 0.873202360 1 0.499999920 0.499999880 0.499999900 3 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack # k points 2 0 0 0.000 0 2 0 0.000 0 0 2 0.000 %endblock kgrid_Monkhorst_Pack %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.653 2.243 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.574 2.215 1.000 1.000 Zn 2 # Species label, number of l-shells n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.847 5.072 1.000 1.000 n=3 2 2 # n, l, Nzeta 3.665 1.547 1.000 1.000 Al 2 n=3 0 2 5.81289 3.04130 1.00000 1.00000 n=3 1 2 P 1 6.44483 5.01313 1.00000 1.00000 %endblock PAO.Basis MeshCutoff 250.0 Ry MaxSCFIterations 300 DM.Tolerance 5.d-4 DM.NumberPulay 10 DM.MixingWeight 0.01 Diag.DivideAndConquer .false. SolutionMethod diagon XC.authors PBE # Echange-correlation XC.functional GGA ################################################### # Simulation Type MD.TypeOfRun CG MD.NumCGsteps 1000 MD.MaxCGDispl 0.1 Ang MD.MaxForceTol 0.04 eV/Ang MD.MaxStressTol 0.001000 GPa MD.VariableCell .false. SlabDipoleCorrection .true. ######################################### # PRINT OUTPUT DATA ######################################### LongOutput .true. WriteKpoints .true. WriteCoorXmol .true. WriteCoorStep .true. WriteCoorCerius .true. DM.UseSaveDM .true. WriteDenchar .true. COOP.Write .true. ######################################### # PRINT PROPERTIES ######################################### SaveRho .true. SaveDeltaRho .true. SaveTotalPotential .true. SaveElectrostaticPotential .true. SaveIonicCharge .true. SaveTotalCharge .true. ######################################### # PRINT CHARGES ######################################### WriteMullikenPop = 1 WriteHirshfeldPop .true. WriteVoronoiPop .true. Save-Bader-Charge .true. ######################################### # PDOS data ######################################### %block ProjectedDensityOfStates -15.00 10.00 0.1 500 eV %endblock ProjectedDensityOfStates ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: reinit: ----------------------------------------------------------------------- reinit: System Label: Al-subs-nuexp-zincblende222 reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: O Atomic number: 8 Species number: 2 Label: Zn Atomic number: 30 Species number: 3 Label: Al Atomic number: 13 Ground state valence configuration: 2s02 2p04 Reading pseudopotential information in formatted form from O.psf Valence configuration for pseudopotential generation: 2s( 2.00) rc: 1.14 2p( 4.00) rc: 1.14 3d( 0.00) rc: 1.14 4f( 0.00) rc: 1.14 Ground state valence configuration: 4s02 3d10 Reading pseudopotential information in formatted form from Zn.psf Valence configuration for pseudopotential generation: 4s( 2.00) rc: 2.14 4p( 0.00) rc: 2.14 3d(10.00) rc: 2.14 4f( 0.00) rc: 2.14 Ground state valence configuration: 3s02 3p01 Reading pseudopotential information in formatted form from Al.psf Pseudopotential generated from a relativistic atomic calculation There are spin-orbit pseudopotentials available Spin-orbit interaction is not included in this calculation Valence configuration for pseudopotential generation: 3s( 2.00) rc: 2.28 3p( 1.00) rc: 2.28 3d( 0.00) rc: 2.28 4f( 0.00) rc: 2.28 For O, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. For Zn, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. Warning: Empty PAO shell. l = 1 Will have a KB projector anyway... For Al, standard SIESTA heuristics set lmxkb to 3 (one more than the basis l, including polarization orbitals). Use PS.lmax or PS.KBprojectors blocks to override. =============================================================================== O Z= 8 Mass= 16.000 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=2 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 3.6530 2.2430 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=2 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 4.5740 2.2150 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for O (Z = 8) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Total valence charge: 6.00000 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 1.1564 V l=1 = -2*Zval/r beyond r= 1.1564 V l=2 = -2*Zval/r beyond r= 1.1564 V l=3 = -2*Zval/r beyond r= 1.1564 All V_l potentials equal beyond r= 1.1278 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 1.1564 VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 atom: Maximum radius for r*vlocal+2*Zval: 1.18566 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 1.343567 el= -1.757700 Ekb= 9.104731 kbcos= 0.329213 l= 1 rc= 1.343567 el= -0.664258 Ekb= -7.968978 kbcos= -0.392603 l= 2 rc= 1.541657 el= 0.002031 Ekb= -1.948684 kbcos= -0.003496 l= 3 rc= 1.641105 el= 0.003153 Ekb= -0.751098 kbcos= -0.000354 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 2s izeta = 1 lambda = 1.000000 rc = 3.652725 energy = -1.750303 kinetic = 1.589425 potential(screened) = -3.339728 potential(ionic) = -11.268746 izeta = 2 rmatch = 2.271458 splitnorm = 0.234409 energy = -1.302127 kinetic = 2.819214 potential(screened) = -4.121341 potential(ionic) = -12.815617 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 2p izeta = 1 lambda = 1.000000 rc = 4.574469 energy = -0.657900 kinetic = 4.835051 potential(screened) = -5.492951 potential(ionic) = -13.175958 izeta = 2 rmatch = 2.215368 splitnorm = 0.252799 energy = -0.122017 kinetic = 8.596159 potential(screened) = -8.718177 potential(ionic) = -17.641848 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 2p izeta = 1 rc = 4.574469 energy = 2.147042 kinetic = 4.241155 potential(screened) = -2.094113 potential(ionic) = -8.132864 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 2s( 2.00) 2p( 4.00) Vna: chval, zval: 6.00000 6.00000 Vna: Cut-off radius for the neutral-atom potential: 4.574469 atom: _________________________________________________________________________ =============================================================================== Zn Z= 30 Mass= 65.390 Charge= 0.17977+309 Lmxo=2 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=4 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 6.8470 5.0720 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=4 L=2 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 3.6650 1.5470 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for Zn (Z = 30) read_vps: Pseudopotential generation method: read_vps: ATM3 Troullier-Martins Total valence charge: 12.00000 xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 3.0764 V l=1 = -2*Zval/r beyond r= 3.0764 V l=2 = -2*Zval/r beyond r= 3.0764 V l=3 = -2*Zval/r beyond r= 3.0764 All V_l potentials equal beyond r= 2.1144 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 3.0764 Using large-core scheme for Vlocal atom: Estimated core radius 3.07645 atom: Including non-local core corrections could be a good idea atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 3.35777 atom: Maximum radius for r*vlocal+2*Zval: 3.11515 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 2.195182 el= -0.428170 Ekb= 3.641528 kbcos= 0.209834 l= 1 rc= 2.195182 el= -0.085221 Ekb= 1.185033 kbcos= 0.193783 l= 2 rc= 2.167912 el= -0.776629 Ekb=-16.402020 kbcos= -0.773612 l= 3 rc= 2.195182 el= 0.003130 Ekb= -1.611899 kbcos= -0.007520 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 4s izeta = 1 lambda = 1.000000 rc = 6.846865 energy = -0.421513 kinetic = 0.364327 potential(screened) = -0.785840 potential(ionic) = -10.198130 izeta = 2 rmatch = 5.072261 splitnorm = 0.250691 energy = -0.300715 kinetic = 0.698757 potential(screened) = -0.999473 potential(ionic) = -11.519293 SPLIT: Orbitals with angular momentum L= 2 SPLIT: Basis orbitals for state 3d izeta = 1 lambda = 1.000000 rc = 3.664824 energy = -0.769709 kinetic = 11.344692 potential(screened) = -12.114401 potential(ionic) = -29.325261 izeta = 2 rmatch = 1.566353 splitnorm = 0.239282 energy = 0.782278 kinetic = 17.889091 potential(screened) = -17.106813 potential(ionic) = -35.977884 POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 4s izeta = 1 rc = 6.846865 energy = -0.028511 kinetic = 0.688555 potential(screened) = -0.717066 potential(ionic) = -9.212158 atom: Total number of Sankey-type orbitals: 15 atm_pop: Valence configuration (for local Pseudopot. screening): 4s( 2.00) 4p( 0.00) 3d(10.00) Vna: chval, zval: 12.00000 12.00000 Vna: Cut-off radius for the neutral-atom potential: 6.846865 atom: _________________________________________________________________________ =============================================================================== Al Z= 13 Mass= 26.980 Charge= 0.17977+309 Lmxo=1 Lmxkb= 3 BasisType=split Semic=F L=0 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=0 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 5.8129 3.0413 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=3 n=1 nzeta=2 polorb=1 splnorm: 0.15000 vcte: 0.0000 rinn: 0.0000 rcs: 6.4448 5.0131 lambdas: 1.0000 1.0000 ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 L=2 Nkbl=1 erefs: 0.17977+309 L=3 Nkbl=1 erefs: 0.17977+309 =============================================================================== atom: Called for Al (Z = 13) read_vps: Pseudopotential generation method: read_vps: ATM 3.2.2 Troullier-Martins Total valence charge: 3.00000 read_vps: Pseudopotential includes a core correction: read_vps: Pseudo-core for xc-correction xc_check: Exchange-correlation functional: xc_check: GGA Perdew, Burke & Ernzerhof 1996 V l=0 = -2*Zval/r beyond r= 2.4534 V l=1 = -2*Zval/r beyond r= 2.4229 V l=2 = -2*Zval/r beyond r= 2.4229 V l=3 = -2*Zval/r beyond r= 2.4229 All V_l potentials equal beyond r= 2.2478 This should be close to max(r_c) in ps generation All pots = -2*Zval/r beyond r= 2.4534 VLOCAL1: 99.0% of the norm of Vloc inside 8.591 Ry VLOCAL1: 99.9% of the norm of Vloc inside 19.579 Ry atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 2.67776 atom: Maximum radius for r*vlocal+2*Zval: 2.30474 GHOST: No ghost state for L = 0 GHOST: No ghost state for L = 1 GHOST: No ghost state for L = 2 GHOST: No ghost state for L = 3 KBgen: Kleinman-Bylander projectors: l= 0 rc= 2.677757 el= -0.569464 Ekb= 3.981824 kbcos= 0.292046 l= 1 rc= 2.745549 el= -0.199425 Ekb= 1.608990 kbcos= 0.255417 l= 2 rc= 2.886326 el= 0.001961 Ekb= -1.154048 kbcos= -0.055097 l= 3 rc= 3.111140 el= 0.003052 Ekb= -0.339449 kbcos= -0.007888 KBgen: Total number of Kleinman-Bylander projectors: 16 atom: ------------------------------------------------------------------------- atom: SANKEY-TYPE ORBITALS: atom: Selected multiple-zeta basis: split SPLIT: Orbitals with angular momentum L= 0 SPLIT: Basis orbitals for state 3s izeta = 1 lambda = 1.000000 rc = 5.812541 energy = -0.554173 kinetic = 0.409002 potential(screened) = -0.963175 potential(ionic) = -2.405428 izeta = 2 rmatch = 3.034321 splitnorm = 0.891294 energy = 3.817364 kinetic = 4.676562 potential(screened) = -0.859199 potential(ionic) = -2.231100 SPLIT: Orbitals with angular momentum L= 1 SPLIT: Basis orbitals for state 3p izeta = 1 lambda = 1.000000 rc = 6.423871 energy = -0.162864 kinetic = 0.675764 potential(screened) = -0.838628 potential(ionic) = -2.200402 izeta = 2 rmatch = 5.002874 splitnorm = 0.266355 energy = -0.011336 kinetic = 1.103145 potential(screened) = -1.114481 potential(ionic) = -2.589707 POLgen: Perturbative polarization orbital with L= 2 POLgen: Polarization orbital for state 3p izeta = 1 rc = 6.423871 energy = 0.396031 kinetic = 1.061177 potential(screened) = -0.665146 potential(ionic) = -1.955564 atom: Total number of Sankey-type orbitals: 13 atm_pop: Valence configuration (for local Pseudopot. screening): 3s( 2.00) 3p( 1.00) Vna: chval, zval: 3.00000 3.00000 Vna: Cut-off radius for the neutral-atom potential: 6.423871 comcore: Pseudo-core radius Rcore= 3.395648 atom: _________________________________________________________________________ prinput: Basis input ---------------------------------------------------------- PAO.BasisType split %block ChemicalSpeciesLabel 1 8 O # Species index, atomic number, species label 2 30 Zn # Species index, atomic number, species label 3 13 Al # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set O 2 # Species label, number of l-shells n=2 0 2 # n, l, Nzeta 3.653 2.271 1.000 1.000 n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 4.574 2.215 1.000 1.000 Zn 2 # Species label, number of l-shells n=4 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.847 5.072 1.000 1.000 n=3 2 2 # n, l, Nzeta 3.665 1.566 1.000 1.000 Al 2 # Species label, number of l-shells n=3 0 2 # n, l, Nzeta 5.813 3.034 1.000 1.000 n=3 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.424 5.003 1.000 1.000 %endblock PAO.Basis prinput: ---------------------------------------------------------------------- coor: Atomic-coordinates input format = Fractional siesta: Atomic coordinates (Bohr) and species siesta: 0.00000 0.00000 0.00001 2 1 siesta: 4.64570 4.34177 0.00703 2 2 siesta: 0.00753 4.34177 4.34177 2 3 siesta: 4.64570 0.00704 4.34177 2 4 siesta: 2.32777 2.17548 2.17548 1 5 siesta: 6.97582 6.51945 2.17999 1 6 siesta: 6.97582 2.17999 6.51945 1 7 siesta: 2.33259 6.51945 6.51945 1 8 siesta: -0.00000 -0.00000 8.68555 2 9 siesta: 4.65418 4.34970 8.65304 2 10 siesta: -0.00753 4.34177 13.02933 2 11 siesta: 4.64570 -0.00704 13.02933 2 12 siesta: 2.35680 2.20261 10.84698 1 13 siesta: 7.18080 6.71103 10.66007 1 14 siesta: 6.98082 2.20261 15.16849 1 15 siesta: 2.35679 6.52412 15.16849 1 16 siesta: 9.29354 -0.00000 -0.00000 2 17 siesta: 13.94138 4.34177 -0.00704 2 18 siesta: 9.25875 4.34970 4.34970 2 19 siesta: 13.94138 -0.00704 4.34177 2 20 siesta: 11.60626 2.20261 2.20261 1 21 siesta: 16.23029 6.52413 2.20261 1 22 siesta: 16.23029 2.20261 6.52412 1 23 siesta: 11.40628 6.71103 6.71103 1 24 siesta: 9.29354 0.00000 8.68555 2 25 siesta: 13.93290 4.34970 8.71806 2 26 siesta: 9.32833 4.34970 13.02140 2 27 siesta: 13.94138 0.00704 13.02933 2 28 siesta: 11.61126 2.17999 10.85165 1 29 siesta: 16.25449 6.51945 10.85165 1 30 siesta: 16.25932 2.17548 15.19562 1 31 siesta: 11.61126 6.51945 15.19111 1 32 siesta: -0.00000 8.68555 -0.00000 2 33 siesta: 4.64570 13.02933 -0.00704 2 34 siesta: -0.00753 13.02933 4.34177 2 35 siesta: 4.65418 8.65304 4.34970 2 36 siesta: 2.35680 10.84697 2.20261 1 37 siesta: 6.98081 15.16849 2.20261 1 38 siesta: 7.18080 10.66007 6.71103 1 39 siesta: 2.35680 15.16849 6.52412 1 40 siesta: 0.00000 8.68555 8.68555 2 41 siesta: 4.65418 13.02141 8.71806 2 42 siesta: 0.00754 13.02933 13.02933 2 43 siesta: 4.65418 8.71806 13.02140 2 44 siesta: 2.33259 10.85165 10.85165 1 45 siesta: 6.97582 15.19112 10.85165 1 46 siesta: 6.97582 10.85165 15.19111 1 47 siesta: 2.32776 15.19562 15.19562 1 48 siesta: 9.29354 8.68555 0.00000 2 49 siesta: 13.94138 13.02933 0.00704 2 50 siesta: 9.32833 13.02141 4.34970 2 51 siesta: 13.93290 8.71806 4.34970 2 52 siesta: 11.61126 10.85165 2.17999 1 53 siesta: 16.25932 15.19562 2.17548 1 54 siesta: 16.25449 10.85165 6.51946 1 55 siesta: 11.61126 15.19111 6.51946 1 56 siesta: 13.93290 13.02140 8.65304 2 57 siesta: 9.25875 13.02140 13.02140 2 58 siesta: 13.93290 8.65304 13.02140 2 59 siesta: 11.40627 10.66007 10.66007 1 60 siesta: 16.23028 15.16849 10.84699 1 61 siesta: 16.23028 10.84698 15.16849 1 62 siesta: 11.60627 15.16849 15.16849 1 63 siesta: 9.29354 8.68555 8.68555 3 64 siesta: System type = bulk initatomlists: Number of atoms, orbitals, and projectors: 64 894 1024 siesta: ******************** Simulation parameters **************************** siesta: siesta: The following are some of the parameters of the simulation. siesta: A complete list of the parameters used, including default values, siesta: can be found in file out.fdf siesta: redata: Non-Collinear-spin run = F redata: SpinPolarized (Up/Down) run = F redata: Number of spin components = 1 redata: Long output = T redata: Number of Atomic Species = 3 redata: Charge density info will appear in .RHO file redata: Write Mulliken Pop. = Atomic and Orbital charges redata: Mesh Cutoff = 250.0000 Ry redata: Net charge of the system = 0.0000 |e| redata: Max. number of SCF Iter = 300 redata: Performing Pulay mixing using = 10 iterations redata: Mix DM in first SCF step ? = F redata: Write Pulay info on disk? = F redata: Discard 1st Pulay DM after kick = F redata: New DM Mixing Weight = 0.0100 redata: New DM Occupancy tolerance = 0.000000000001 redata: No kicks to SCF redata: DM Mixing Weight for Kicks = 0.5000 redata: DM Tolerance for SCF = 0.000500 redata: Require Energy convergence for SCF = F redata: DM Energy tolerance for SCF = 0.000100 eV redata: Require Harris convergence for SCF = F redata: DM Harris energy tolerance for SCF = 0.000100 eV redata: Using Saved Data (generic) = F redata: Use continuation files for DM = T redata: Neglect nonoverlap interactions = F redata: Method of Calculation = Diagonalization redata: Divide and Conquer = F redata: Electronic Temperature = 0.0019 Ry redata: Fix the spin of the system = F redata: Dynamics option = CG coord. optimization redata: Variable cell = F redata: Use continuation files for CG = F redata: Max atomic displ per move = 0.1890 Bohr redata: Maximum number of CG moves = 1000 redata: Force tolerance = 0.0016 Ry/Bohr redata: *********************************************************************** Total number of electrons: 567.000000 Total ionic charge: 567.000000 * ProcessorY, Blocksize: 3 24 k-point displ. along 1 input, could be: 0.00 0.50 k-point displ. along 2 input, could be: 0.00 0.50 k-point displ. along 3 input, could be: 0.00 0.50 Kpoints in: 8 . Kpoints trimmed: 8 siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 0.000000 0.000000 0.000000 0.125000 siesta: 2 0.169020 0.000000 0.000000 0.125000 siesta: 3 0.000000 0.180852 0.000000 0.125000 siesta: 4 0.169020 0.180852 0.000000 0.125000 siesta: 5 0.000000 0.000000 0.180852 0.125000 siesta: 6 0.169020 0.000000 0.180852 0.125000 siesta: 7 0.000000 0.180852 0.180852 0.125000 siesta: 8 0.169020 0.180852 0.180852 0.125000 siesta: k-grid: Number of k-points = 8 siesta: k-grid: Cutoff (effective) = 9.192 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 2 0 0 0.000 siesta: k-grid: 0 2 0 0.000 siesta: k-grid: 0 0 2 0.000 Naive supercell factors: 3 3 3 superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 * Maximum dynamic memory allocated = 3 MB siesta: ============================== Begin CG move = 0 ============================== outcoor: Atomic coordinates (fractional): 0.00000013 0.00000016 0.00000029 2 1 Zn 0.24994236 0.24994233 0.00040494 2 2 Zn 0.00040518 0.24994233 0.24994231 2 3 Zn 0.24994235 0.00040507 0.24994235 2 4 Zn 0.12523578 0.12523566 0.12523575 1 5 O 0.37530456 0.37530449 0.12549509 1 6 O 0.37530455 0.12549508 0.37530452 1 7 O 0.12549503 0.37530457 0.37530457 1 8 O -0.00000012 -0.00000017 0.50000009 2 9 Zn 0.25039853 0.25039852 0.49812856 2 10 Zn -0.00040515 0.24994234 0.75005765 2 11 Zn 0.24994234 -0.00040523 0.75005767 2 12 Zn 0.12679758 0.12679754 0.62442658 1 13 O 0.38633296 0.38633284 0.61366697 1 14 O 0.37557363 0.12679747 0.87320256 1 15 O 0.12679748 0.37557342 0.87320239 1 16 O 0.50000001 -0.00000016 -0.00000013 2 17 Zn 0.75005767 0.24994238 -0.00040499 2 18 Zn 0.49812839 0.25039854 0.25039852 2 19 Zn 0.75005762 -0.00040524 0.24994233 2 20 Zn 0.62442605 0.12679744 0.12679751 1 21 O 0.87320256 0.37557364 0.12679748 1 22 O 0.87320254 0.12679752 0.37557308 1 23 O 0.61366699 0.38633285 0.38633285 1 24 O 0.50000008 0.00000021 0.49999994 2 25 Zn 0.74960158 0.25039858 0.50187143 2 26 Zn 0.50187166 0.25039858 0.74960147 2 27 Zn 0.75005769 0.00040553 0.75005771 2 28 Zn 0.62469542 0.12549530 0.62469536 1 29 O 0.87450495 0.37530459 0.62469545 1 30 O 0.87476454 0.12523566 0.87476442 1 31 O 0.62469546 0.37530455 0.87450486 1 32 O -0.00000009 0.50000008 -0.00000011 2 33 Zn 0.24994237 0.75005765 -0.00040503 2 34 Zn -0.00040523 0.75005763 0.24994233 2 35 Zn 0.25039851 0.49812840 0.25039852 2 36 Zn 0.12679749 0.62442619 0.12679758 1 37 O 0.37557344 0.87320262 0.12679758 1 38 O 0.38633295 0.61366700 0.38633288 1 39 O 0.12679758 0.87320249 0.37557310 1 40 O 0.00000017 0.50000009 0.49999998 2 41 Zn 0.25039859 0.74960160 0.50187141 2 42 Zn 0.00040555 0.75005768 0.75005770 2 43 Zn 0.25039860 0.50187166 0.74960146 2 44 Zn 0.12549532 0.62469541 0.62469532 1 45 O 0.37530465 0.87450495 0.62469539 1 46 O 0.37530461 0.62469545 0.87450484 1 47 O 0.12523561 0.87476449 0.87476445 1 48 O 0.50000002 0.50000006 0.00000022 2 49 Zn 0.75005766 0.75005768 0.00040531 2 50 Zn 0.50187158 0.74960153 0.25039864 2 51 Zn 0.74960153 0.50187163 0.25039865 2 52 Zn 0.62469530 0.62469536 0.12549536 1 53 O 0.87476449 0.87476447 0.12523568 1 54 O 0.87450493 0.62469549 0.37530462 1 55 O 0.62469542 0.87450488 0.37530465 1 56 O 0.74960146 0.74960147 0.49812871 2 57 Zn 0.49812844 0.74960144 0.74960135 2 58 Zn 0.74960146 0.49812846 0.74960140 2 59 Zn 0.61366674 0.61366676 0.61366677 1 60 O 0.87320248 0.87320243 0.62442707 1 61 O 0.87320242 0.62442695 0.87320237 1 62 O 0.62442684 0.87320237 0.87320236 1 63 O 0.49999992 0.49999988 0.49999990 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 1 Initializing Density Matrix... InitMesh: MESH = 96 x 90 x 90 = 777600 InitMesh: Mesh cutoff (required, used) = 250.000 263.281 Ry efield: SlabDipoleCorrection = .true. in input file efield: A dipole layer will be introduced in the vacuum efield: region to compensate the system dipole Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e * Maximum dynamic memory allocated = 73 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -6130.599817 siesta: Eions = 70769.615775 siesta: Ena = 5962.428513 siesta: Ekin = 57982.740268 siesta: Enl = -43152.740235 siesta: DEna = -0.001507 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -10037.614212 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -60097.098766 siesta: Etot = -60014.802948 siesta: FreeEng = -60014.802948 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60097.0988 -60014.8029 -60014.8029 1.8418 -4.3682 timer: Routine,Calls,Time,% = IterSCF 1 347.069 87.67 elaps: Routine,Calls,Wall,% = IterSCF 1 30.164 88.17 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60240.2919 -59970.9648 -59970.9827 0.8645 -0.5693 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60065.2464 -60024.5955 -60024.6049 0.7391 -2.9884 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60062.1489 -60025.4935 -60025.5070 0.8153 -3.0915 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60059.7562 -60033.7562 -60033.7700 0.2942 -4.0295 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60054.1565 -60034.5846 -60034.6008 0.1837 -3.7724 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 7 -60053.7499 -60035.4503 -60035.4658 0.1543 -3.7272 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 8 -60053.3403 -60042.5747 -60042.5901 0.0617 -3.6463 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 9 -60053.3086 -60043.4075 -60043.4231 0.0584 -3.6406 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 10 -60053.1776 -60048.4899 -60048.5055 0.0115 -3.5892 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 11 -60053.1772 -60048.6581 -60048.6733 0.0110 -3.5893 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 12 -60053.1766 -60051.5616 -60051.5769 0.0038 -3.5896 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 13 -60053.1760 -60052.7906 -60052.8060 0.0010 -3.5901 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 14 -60053.1756 -60052.9080 -60052.9233 0.0011 -3.5904 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 15 -60053.1757 -60053.1175 -60053.1329 0.0005 -3.5898 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 16 -60053.1757 -60053.1238 -60053.1391 0.0004 -3.5902 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1724 siesta: E_KS - E_eggbox = -60053.1724 siesta: Atomic forces (eV/Ang): 1 0.000010 0.000016 0.000027 2 0.000960 0.007720 -0.030340 3 -0.039859 0.011486 0.011467 4 0.000963 -0.030321 0.007715 5 -0.012930 0.028183 0.028174 6 0.002318 0.012143 0.038207 7 0.002312 0.038210 0.012125 8 0.029460 -0.012188 -0.012159 9 -0.000008 -0.000013 0.000001 10 0.043047 -0.047630 -0.116389 11 0.039868 0.011479 -0.011476 12 0.000966 0.030320 -0.007712 13 -0.011305 0.004706 0.006076 14 0.187777 0.069365 -0.069377 15 0.034952 0.023711 -0.023761 16 -0.011284 -0.006095 -0.004725 17 0.000001 -0.000026 -0.000018 18 -0.000963 0.007708 0.030344 19 -0.109612 -0.048444 -0.048435 20 -0.000975 0.030317 0.007707 21 -0.034933 0.023700 0.023705 22 0.011278 -0.006109 0.004742 23 0.011282 0.004743 -0.006056 24 -0.187761 0.069364 0.069376 25 0.000003 0.000019 -0.000004 26 -0.043023 -0.047629 0.116371 27 0.109598 -0.048446 0.048446 28 -0.000954 -0.030291 -0.007721 29 -0.002288 0.038182 -0.012131 30 -0.029428 -0.012172 0.012161 31 0.012925 0.028184 -0.028166 32 -0.002329 0.012147 -0.038183 33 -0.000015 0.000008 -0.000023 34 0.000952 -0.007716 0.030337 35 0.039863 -0.011485 0.011468 36 0.043048 -0.116402 -0.047626 37 -0.011298 0.006116 0.004716 38 0.034982 -0.023758 0.023718 39 0.187761 -0.069380 0.069380 40 -0.011307 -0.004743 -0.006075 41 0.000016 0.000002 -0.000005 42 0.043058 0.047622 0.116372 43 -0.039835 -0.011480 -0.011480 44 0.043060 0.116382 0.047629 45 0.029397 0.012184 0.012158 46 0.002319 -0.038206 -0.012127 47 0.002330 -0.012145 -0.038176 48 -0.012931 -0.028190 -0.028188 49 -0.000002 -0.000002 0.000011 50 -0.000956 -0.007720 -0.030302 51 0.109587 0.048446 -0.048450 52 -0.043032 0.116392 -0.047638 53 -0.002299 -0.012128 0.038178 54 0.012922 -0.028183 0.028180 55 -0.029429 0.012181 -0.012151 56 -0.002307 -0.038202 0.012138 57 -0.043045 0.047624 -0.116358 58 -0.109595 0.048447 0.048449 59 -0.043050 -0.116377 0.047638 60 -0.187774 -0.069375 -0.069378 61 0.011279 -0.004724 0.006076 62 0.011274 0.006075 -0.004722 63 -0.035002 -0.023712 -0.023737 64 -0.000012 -0.000012 -0.000018 ---------------------------------------- Tot 0.000027 -0.000120 -0.000014 ---------------------------------------- Max 0.187777 Res 0.047783 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.187777 constrained Stress-tensor-Voigt (kbar): 33.70 2.76 2.76 -0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60059.9678 Target enthalpy (eV/cell) -60053.1877 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.787 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 6 6.789 1.859 -0.040 1.751 1.749 1.732 -0.098 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 7 6.789 1.859 -0.040 1.749 1.751 1.732 -0.098 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 8 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 13 6.781 1.861 -0.040 1.745 1.751 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 14 6.763 1.821 -0.024 1.739 1.739 1.724 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.782 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 16 6.781 1.861 -0.040 1.751 1.745 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 21 6.782 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 22 6.781 1.861 -0.040 1.751 1.745 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 23 6.781 1.861 -0.040 1.745 1.751 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 24 6.763 1.821 -0.024 1.739 1.739 1.724 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.789 1.859 -0.040 1.749 1.751 1.732 -0.098 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 30 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 31 6.787 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 32 6.789 1.859 -0.040 1.751 1.749 1.732 -0.098 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 37 6.781 1.861 -0.040 1.751 1.745 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 38 6.782 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 39 6.763 1.821 -0.024 1.739 1.739 1.724 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.781 1.861 -0.040 1.745 1.751 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 45 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 46 6.789 1.859 -0.040 1.749 1.751 1.732 -0.098 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 47 6.789 1.859 -0.040 1.751 1.749 1.732 -0.098 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 48 6.787 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 53 6.789 1.859 -0.040 1.751 1.749 1.732 -0.098 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 54 6.787 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 55 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 56 6.789 1.859 -0.040 1.749 1.751 1.732 -0.098 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 60 6.763 1.821 -0.024 1.739 1.739 1.724 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.781 1.861 -0.040 1.745 1.751 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 62 6.781 1.861 -0.040 1.751 1.745 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 63 6.782 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.234 2 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.234 0.464 0.170 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.220 0.235 10 11.213 0.437 0.188 1.973 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.233 0.462 0.171 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.224 0.224 0.231 18 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.211 0.433 0.190 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 20 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.219 0.440 0.180 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.222 0.233 26 11.213 0.437 0.188 1.973 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.211 0.433 0.190 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 28 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.234 0.464 0.170 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.224 0.235 34 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.213 0.437 0.188 1.974 1.975 1.982 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.217 0.440 0.179 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.235 42 11.213 0.437 0.188 1.973 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.213 0.437 0.188 1.974 1.975 1.982 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.219 0.440 0.180 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.225 0.233 50 11.225 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.211 0.433 0.190 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 52 11.213 0.437 0.188 1.974 1.975 1.982 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.213 0.437 0.188 1.973 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.211 0.433 0.190 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 59 11.213 0.437 0.188 1.974 1.975 1.982 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.128 0.548 0.028 0.208 0.208 0.223 0.095 0.095 0.095 0.131 0.122 0.119 0.131 0.123 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 84 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.00000028 0.00000043 0.00000073 2 1 Zn 0.24995710 0.25006917 -0.00009355 2 2 Zn -0.00020687 0.25013105 0.25013072 2 3 Zn 0.24995713 -0.00009312 0.25006911 2 4 Zn 0.12503723 0.12569872 0.12569867 1 5 O 0.37534016 0.37550401 0.12612285 1 6 O 0.37534005 0.12612289 0.37550373 1 7 O 0.12594740 0.37510431 0.37510479 1 8 O -0.00000024 -0.00000039 0.50000010 2 9 Zn 0.25105954 0.24961595 0.49621624 2 10 Zn 0.00020705 0.25013094 0.74986909 2 11 Zn 0.24995717 0.00009294 0.74993095 2 12 Zn 0.12662398 0.12687487 0.62452642 1 13 O 0.38921637 0.38747253 0.61252708 1 14 O 0.37611034 0.12718704 0.87281216 1 15 O 0.12662421 0.37547327 0.87312475 1 16 O 0.50000003 -0.00000058 -0.00000043 2 17 Zn 0.75004289 0.25006902 0.00009358 2 18 Zn 0.49644524 0.24960258 0.24960272 2 19 Zn 0.75004265 0.00009289 0.25006896 2 20 Zn 0.62388963 0.12718685 0.12718700 1 21 O 0.87337575 0.37547327 0.12687540 1 22 O 0.87337577 0.12687545 0.37547358 1 23 O 0.61078382 0.38747253 0.38747273 1 24 O 0.50000012 0.00000052 0.49999988 2 25 Zn 0.74894094 0.24961602 0.50378346 2 26 Zn 0.50355459 0.24960259 0.75039746 2 27 Zn 0.75004304 -0.00009216 0.74993086 2 28 Zn 0.62466029 0.12612265 0.62449605 1 29 O 0.87405307 0.37510460 0.62489525 1 30 O 0.87496302 0.12569874 0.87430164 1 31 O 0.62465969 0.37550412 0.87387750 1 32 O -0.00000031 0.50000022 -0.00000049 2 33 Zn 0.24995699 0.74993087 0.00009342 2 34 Zn 0.00020689 0.74986893 0.25013075 2 35 Zn 0.25105953 0.49621588 0.24961600 2 36 Zn 0.12662401 0.62452668 0.12687506 1 37 O 0.37611060 0.87281227 0.12718728 1 38 O 0.38921612 0.61252706 0.38747282 1 39 O 0.12662396 0.87312457 0.37547329 1 40 O 0.00000042 0.50000013 0.49999989 2 41 Zn 0.25105976 0.75038405 0.50378345 2 42 Zn -0.00020614 0.74986906 0.74986908 2 43 Zn 0.25105981 0.50378387 0.75038402 2 44 Zn 0.12594673 0.62489560 0.62489508 1 45 O 0.37534025 0.87387721 0.62449614 1 46 O 0.37534040 0.62449590 0.87387759 1 47 O 0.12503705 0.87430131 0.87430131 1 48 O 0.49999998 0.50000003 0.00000041 2 49 Zn 0.75004298 0.74993084 -0.00009257 2 50 Zn 0.50355435 0.75039752 0.24960259 2 51 Zn 0.74894075 0.50378400 0.24961594 2 52 Zn 0.62466000 0.62449609 0.12612263 1 53 O 0.87496292 0.87430141 0.12569869 1 54 O 0.87405303 0.62489563 0.37510497 1 55 O 0.62466000 0.87387720 0.37550408 1 56 O 0.74894048 0.75038395 0.49621690 2 57 Zn 0.49644555 0.75039744 0.75039738 2 58 Zn 0.74894041 0.49621634 0.75038412 2 59 Zn 0.61078337 0.61252690 0.61252687 1 60 O 0.87337568 0.87312481 0.62452690 1 61 O 0.87337554 0.62452677 0.87312479 1 62 O 0.62388936 0.87281277 0.87281235 1 63 O 0.49999973 0.49999968 0.49999961 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 2 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.1919 -60053.3040 -60053.3194 0.0455 -3.6052 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2277 -60053.1345 -60053.1478 0.0269 -3.5873 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1707 -60053.2358 -60053.2513 0.0111 -3.5941 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1714 -60053.2246 -60053.2391 0.0071 -3.5935 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.1695 -60053.1792 -60053.1939 0.0026 -3.5962 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.1680 -60053.1697 -60053.1840 0.0020 -3.5965 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 7 -60053.1675 -60053.1637 -60053.1780 0.0012 -3.5971 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 8 -60053.1672 -60053.1652 -60053.1793 0.0005 -3.5968 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1653 siesta: Atomic forces (eV/Ang): 1 0.000013 0.000018 0.000034 2 -0.018909 -0.022796 -0.039266 3 -0.058084 -0.002115 -0.002064 4 -0.018937 -0.039251 -0.022792 5 0.037734 -0.014859 -0.014865 6 0.010804 -0.028209 -0.178078 7 0.010827 -0.178093 -0.028151 8 -0.037925 0.014530 0.014487 9 -0.000034 -0.000042 0.000003 10 0.078513 0.167948 0.128613 11 0.058091 -0.002120 0.002089 12 -0.018956 0.039196 0.022754 13 0.061209 0.018814 -0.064038 14 -0.238867 -0.223605 0.223623 15 0.006519 -0.021837 0.021926 16 0.061174 0.064062 -0.018808 17 -0.000004 -0.000042 -0.000044 18 0.018929 -0.022775 0.039255 19 0.091134 0.137749 0.137720 20 0.018933 0.039211 -0.022750 21 -0.006573 -0.021838 -0.021837 22 -0.061133 0.064049 0.018755 23 -0.061143 0.018749 0.063983 24 0.238818 -0.223614 -0.223636 25 0.000022 0.000032 0.000002 26 -0.078491 0.167986 -0.128558 27 -0.091055 0.137759 -0.137772 28 0.018942 -0.039225 0.022803 29 -0.010866 -0.178023 0.028139 30 0.037881 0.014564 -0.014498 31 -0.037673 -0.014872 0.014892 32 -0.010804 -0.028212 0.178042 33 -0.000031 0.000011 -0.000037 34 -0.018952 0.022771 0.039235 35 0.058068 0.002112 -0.002087 36 0.078485 0.128613 0.167953 37 0.061198 -0.064094 0.018811 38 0.006473 0.021903 -0.021854 39 -0.238844 0.223621 -0.223638 40 0.061199 -0.018775 0.064033 41 0.000031 -0.000009 -0.000016 42 0.078538 -0.167964 -0.128565 43 -0.058106 0.002142 0.002135 44 0.078533 -0.128573 -0.167977 45 -0.037791 -0.014547 -0.014488 46 0.010814 0.178076 0.028138 47 0.010798 0.028192 0.178032 48 0.037696 0.014920 0.014941 49 0.000009 0.000005 0.000031 50 0.018911 0.022825 -0.039227 51 -0.091044 -0.137788 0.137789 52 -0.078488 -0.128580 0.167995 53 -0.010853 0.028164 -0.178012 54 -0.037685 0.014878 -0.014880 55 0.037887 -0.014544 0.014507 56 -0.010852 0.178055 -0.028182 57 -0.078534 -0.167966 0.128560 58 0.091086 -0.137786 -0.137763 59 -0.078528 0.128565 -0.167996 60 0.238839 0.223595 0.223604 61 -0.061147 -0.018818 -0.064001 62 -0.061136 -0.064018 -0.018804 63 -0.006427 0.021844 0.021878 64 0.000037 -0.000006 0.000008 ---------------------------------------- Tot 0.000271 -0.000038 0.000089 ---------------------------------------- Max 0.238867 Res 0.091251 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.238867 constrained Stress-tensor-Voigt (kbar): 31.54 1.15 1.15 -0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60059.0312 Target enthalpy (eV/cell) -60053.1795 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.784 1.861 -0.041 1.748 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 6 6.793 1.859 -0.041 1.752 1.751 1.734 -0.099 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 7 6.793 1.859 -0.041 1.751 1.752 1.734 -0.099 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 8 6.789 1.859 -0.040 1.753 1.753 1.727 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 13 6.781 1.861 -0.040 1.746 1.750 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 14 6.765 1.820 -0.023 1.741 1.741 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.005 15 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.781 1.861 -0.040 1.750 1.746 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 21 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.781 1.861 -0.040 1.750 1.746 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 23 6.781 1.861 -0.040 1.746 1.750 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 24 6.765 1.820 -0.023 1.741 1.741 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.005 29 6.793 1.859 -0.041 1.751 1.752 1.734 -0.099 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 30 6.789 1.859 -0.040 1.753 1.753 1.727 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 31 6.784 1.861 -0.041 1.748 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 32 6.793 1.859 -0.041 1.752 1.751 1.734 -0.099 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 37 6.781 1.861 -0.040 1.750 1.746 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 38 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.765 1.820 -0.023 1.741 1.741 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.005 40 6.781 1.861 -0.040 1.746 1.750 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 45 6.789 1.859 -0.040 1.753 1.753 1.727 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 46 6.793 1.859 -0.041 1.751 1.752 1.734 -0.099 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 47 6.793 1.859 -0.041 1.752 1.751 1.734 -0.099 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 48 6.784 1.861 -0.041 1.748 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 53 6.793 1.859 -0.041 1.752 1.751 1.734 -0.099 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 54 6.784 1.861 -0.041 1.748 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 55 6.789 1.859 -0.040 1.753 1.753 1.727 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 56 6.793 1.859 -0.041 1.751 1.752 1.734 -0.099 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 60 6.765 1.820 -0.023 1.741 1.741 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.005 61 6.781 1.861 -0.040 1.746 1.750 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 62 6.781 1.861 -0.040 1.750 1.746 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 63 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.230 0.457 0.174 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.234 2 11.229 0.452 0.177 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.223 0.446 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.229 0.452 0.177 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.234 0.464 0.170 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.221 0.235 10 11.212 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.223 0.446 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.229 0.452 0.177 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.237 0.465 0.171 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.225 0.225 0.231 18 11.229 0.452 0.177 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.206 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 20 11.229 0.452 0.177 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.216 0.440 0.180 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.222 0.232 26 11.212 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.206 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 28 11.229 0.452 0.177 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.234 0.464 0.170 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.224 0.235 34 11.229 0.452 0.177 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.223 0.446 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.212 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.216 0.443 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.234 42 11.212 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.223 0.446 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.212 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.216 0.440 0.180 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.224 0.232 50 11.229 0.452 0.177 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.206 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 52 11.212 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.212 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.206 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 59 11.212 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.098 0.510 0.032 0.207 0.207 0.224 0.093 0.093 0.092 0.132 0.124 0.124 0.132 0.127 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 86 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.00000019 0.00000027 0.00000047 2 1 Zn 0.24994849 0.24999508 0.00019763 2 2 Zn 0.00015065 0.25002081 0.25002066 2 3 Zn 0.24994850 0.00019789 0.24999507 2 4 Zn 0.12515321 0.12542823 0.12542826 1 5 O 0.37531936 0.37538746 0.12575615 1 6 O 0.37531931 0.12575617 0.37538737 1 7 O 0.12568316 0.37522129 0.37522149 1 8 O -0.00000017 -0.00000026 0.50000010 2 9 Zn 0.25067342 0.25007307 0.49733329 2 10 Zn -0.00015056 0.25002077 0.74997923 2 11 Zn 0.24994851 -0.00019806 0.75000497 2 12 Zn 0.12672539 0.12682970 0.62446810 1 13 O 0.38753208 0.38680680 0.61319292 1 14 O 0.37579683 0.12695948 0.87304021 1 15 O 0.12672542 0.37553177 0.87317010 1 16 O 0.50000002 -0.00000034 -0.00000025 2 17 Zn 0.75005152 0.24999505 -0.00019765 2 18 Zn 0.49742842 0.25006753 0.25006757 2 19 Zn 0.75005139 -0.00019809 0.24999499 2 20 Zn 0.62420297 0.12695938 0.12695949 1 21 O 0.87327458 0.37553190 0.12682988 1 22 O 0.87327458 0.12682993 0.37553170 1 23 O 0.61246797 0.38680681 0.38680689 1 24 O 0.50000010 0.00000034 0.49999992 2 25 Zn 0.74932684 0.25007314 0.50266658 2 26 Zn 0.50257154 0.25006755 0.74993250 2 27 Zn 0.75005160 0.00019856 0.75000496 2 28 Zn 0.62468081 0.12575620 0.62461247 1 29 O 0.87431703 0.37522142 0.62477854 1 30 O 0.87484708 0.12542824 0.87457197 1 31 O 0.62468058 0.37538755 0.87424396 1 32 O -0.00000018 0.50000014 -0.00000027 2 33 Zn 0.24994845 0.75000493 -0.00019774 2 34 Zn -0.00015067 0.74997916 0.25002069 2 35 Zn 0.25067341 0.49733304 0.25007309 2 36 Zn 0.12672534 0.62446798 0.12682980 1 37 O 0.37579683 0.87304029 0.12695964 1 38 O 0.38753197 0.61319294 0.38680694 1 39 O 0.12672538 0.87317008 0.37553159 1 40 O 0.00000027 0.50000011 0.49999994 2 41 Zn 0.25067355 0.74992699 0.50266656 2 42 Zn 0.00015117 0.74997924 0.74997926 2 43 Zn 0.25067357 0.50266688 0.74992690 2 44 Zn 0.12568305 0.62477866 0.62477839 1 45 O 0.37531946 0.87424389 0.62461253 1 46 O 0.37531949 0.62461246 0.87424399 1 47 O 0.12515304 0.87457187 0.87457185 1 48 O 0.50000001 0.50000005 0.00000030 2 49 Zn 0.75005155 0.75000493 0.00019826 2 50 Zn 0.50257139 0.74993256 0.25006759 2 51 Zn 0.74932673 0.50266692 0.25007315 2 52 Zn 0.62468062 0.62461249 0.12575622 1 53 O 0.87484701 0.87457190 0.12542823 1 54 O 0.87431700 0.62477872 0.37522159 1 55 O 0.62468069 0.87424385 0.37538759 1 56 O 0.74932658 0.74992688 0.49733365 2 57 Zn 0.49742858 0.74993247 0.74993239 2 58 Zn 0.74932655 0.49733327 0.74992691 2 59 Zn 0.61246764 0.61319273 0.61319272 1 60 O 0.87327451 0.87317015 0.62446859 1 61 O 0.87327441 0.62446846 0.87317011 1 62 O 0.62420332 0.87304035 0.87304017 1 63 O 0.49999984 0.49999980 0.49999978 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 3 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.1988 -60053.0971 -60053.1113 0.0274 -3.5892 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2145 -60053.1788 -60053.1942 0.0176 -3.6011 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1926 -60053.1422 -60053.1561 0.0052 -3.5939 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1919 -60053.1429 -60053.1576 0.0062 -3.5933 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.1920 -60053.1782 -60053.1930 0.0020 -3.5925 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.1913 -60053.1888 -60053.2036 0.0007 -3.5920 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 7 -60053.1914 -60053.1896 -60053.2046 0.0007 -3.5920 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 8 -60053.1915 -60053.1908 -60053.2057 0.0003 -3.5923 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1907 siesta: Atomic forces (eV/Ang): 1 0.000011 0.000016 0.000027 2 -0.008687 -0.005544 -0.031898 3 -0.046320 0.008460 0.008474 4 -0.008688 -0.031879 -0.005544 5 0.007601 0.010228 0.010206 6 0.005710 -0.005252 -0.050137 7 0.005694 -0.050127 -0.005233 8 0.001353 -0.002468 -0.002477 9 -0.000020 -0.000027 0.000004 10 0.065416 0.043099 -0.032745 11 0.046325 0.008452 -0.008466 12 -0.008697 0.031857 0.005529 13 0.018717 0.010441 -0.023264 14 0.026924 -0.051475 0.051470 15 0.023370 0.004413 -0.004398 16 0.018680 0.023278 -0.010430 17 -0.000001 -0.000038 -0.000037 18 0.008688 -0.005537 0.031892 19 -0.048980 0.030005 0.029997 20 0.008685 0.031859 -0.005532 21 -0.023357 0.004375 0.004394 22 -0.018681 0.023253 0.010430 23 -0.018667 0.010407 0.023253 24 -0.026934 -0.051468 -0.051474 25 0.000015 0.000021 -0.000005 26 -0.065396 0.043113 0.032758 27 0.048999 0.030007 -0.030018 28 0.008712 -0.031828 0.005556 29 -0.005708 -0.050112 0.005210 30 -0.001370 -0.002469 0.002468 31 -0.007563 0.010230 -0.010169 32 -0.005706 -0.005233 0.050128 33 -0.000024 0.000013 -0.000031 34 -0.008705 0.005531 0.031881 35 0.046320 -0.008460 0.008459 36 0.065409 -0.032758 0.043099 37 0.018723 -0.023261 0.010438 38 0.023377 -0.004391 0.004427 39 0.026931 0.051449 -0.051466 40 0.018673 -0.010449 0.023256 41 0.000022 0.000000 -0.000006 42 0.065436 -0.043113 0.032752 43 -0.046300 -0.008456 -0.008455 44 0.065440 0.032760 -0.043113 45 0.001386 0.002440 0.002460 46 0.005696 0.050120 0.005247 47 0.005695 0.005252 0.050118 48 0.007605 -0.010206 -0.010170 49 0.000003 0.000002 0.000025 50 0.008694 0.005552 -0.031856 51 0.048997 -0.030018 0.030015 52 -0.065407 0.032760 0.043116 53 -0.005683 0.005238 -0.050121 54 -0.007574 -0.010204 0.010206 55 -0.001366 0.002463 -0.002478 56 -0.005705 0.050119 -0.005221 57 -0.065426 -0.043106 -0.032742 58 -0.048990 -0.030023 -0.030009 59 -0.065434 -0.032757 -0.043114 60 -0.026924 0.051465 0.051448 61 -0.018662 -0.010449 -0.023271 62 -0.018663 -0.023285 -0.010451 63 -0.023353 -0.004419 -0.004407 64 0.000006 -0.000013 -0.000008 ---------------------------------------- Tot 0.000326 -0.000149 0.000002 ---------------------------------------- Max 0.065440 Res 0.027833 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.065440 constrained Stress-tensor-Voigt (kbar): 33.08 2.23 2.23 -0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60059.6983 Target enthalpy (eV/cell) -60053.2056 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.786 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 6 6.791 1.859 -0.040 1.752 1.750 1.733 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 7 6.791 1.859 -0.040 1.750 1.752 1.733 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 8 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 13 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 14 6.763 1.820 -0.023 1.740 1.740 1.726 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.781 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 21 6.781 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 23 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 24 6.763 1.820 -0.023 1.740 1.740 1.726 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.791 1.859 -0.040 1.750 1.752 1.733 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 30 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 31 6.786 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 32 6.791 1.859 -0.040 1.752 1.750 1.733 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 37 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 38 6.781 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.763 1.820 -0.023 1.740 1.740 1.726 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 45 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 46 6.791 1.859 -0.040 1.750 1.752 1.733 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 47 6.791 1.859 -0.040 1.752 1.750 1.733 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 48 6.786 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 53 6.791 1.859 -0.040 1.752 1.750 1.733 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 54 6.786 1.861 -0.041 1.749 1.749 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 55 6.789 1.859 -0.040 1.752 1.752 1.727 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 56 6.791 1.859 -0.040 1.750 1.752 1.733 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 60 6.763 1.820 -0.023 1.740 1.740 1.726 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 62 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 63 6.781 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.234 2 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.234 0.464 0.170 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.220 0.235 10 11.213 0.437 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.235 0.464 0.171 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.225 0.225 0.231 18 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 20 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.218 0.440 0.180 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.222 0.233 26 11.213 0.437 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 28 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.234 0.464 0.170 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.224 0.235 34 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.213 0.437 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.217 0.442 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.235 42 11.213 0.437 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.213 0.437 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.218 0.440 0.180 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.225 0.233 50 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 52 11.213 0.437 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.213 0.437 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 59 11.213 0.437 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.115 0.532 0.030 0.208 0.208 0.224 0.094 0.094 0.094 0.131 0.123 0.121 0.131 0.125 mulliken: Qtot = 567.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0098 * Maximum dynamic memory allocated = 86 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.00000032 0.00000047 0.00000082 2 1 Zn 0.24986760 0.24995759 -0.00020473 2 2 Zn -0.00038561 0.25013611 0.25013606 2 3 Zn 0.24986760 -0.00020423 0.24995756 2 4 Zn 0.12519578 0.12560332 0.12560310 1 5 O 0.37537942 0.37536400 0.12533816 1 6 O 0.37537919 0.12533829 0.37536405 1 7 O 0.12576484 0.37516559 0.37516577 1 8 O -0.00000038 -0.00000057 0.50000013 2 9 Zn 0.25139985 0.25039547 0.49670743 2 10 Zn 0.00038577 0.25013597 0.74986390 2 11 Zn 0.24986754 0.00020383 0.75004234 2 12 Zn 0.12687813 0.12694835 0.62424506 1 13 O 0.38822785 0.38645290 0.61354674 1 14 O 0.37610203 0.12706386 0.87293585 1 15 O 0.12687786 0.37575490 0.87305151 1 16 O 0.50000001 -0.00000079 -0.00000068 2 17 Zn 0.75013242 0.24995760 0.00020466 2 18 Zn 0.49670397 0.25025382 0.25025381 2 19 Zn 0.75013223 0.00020381 0.24995759 2 20 Zn 0.62389796 0.12706335 0.12706366 1 21 O 0.87312213 0.37575475 0.12694852 1 22 O 0.87312227 0.12694833 0.37575468 1 23 O 0.61177214 0.38645298 0.38645303 1 24 O 0.50000025 0.00000060 0.49999986 2 25 Zn 0.74860066 0.25039568 0.50329252 2 26 Zn 0.50329614 0.25025386 0.74974608 2 27 Zn 0.75013274 -0.00020296 0.75004257 2 28 Zn 0.62462085 0.12533840 0.62463554 1 29 O 0.87423525 0.37516575 0.62483417 1 30 O 0.87480486 0.12560335 0.87439753 1 31 O 0.62462054 0.37536428 0.87466192 1 32 O -0.00000044 0.50000029 -0.00000064 2 33 Zn 0.24986737 0.75004230 0.00020444 2 34 Zn 0.00038560 0.74986386 0.25013593 2 35 Zn 0.25139978 0.49670702 0.25039550 2 36 Zn 0.12687815 0.62424507 0.12694845 1 37 O 0.37610215 0.87293602 0.12706419 1 38 O 0.38822776 0.61354653 0.38645317 1 39 O 0.12687769 0.87305125 0.37575455 1 40 O 0.00000052 0.50000011 0.49999987 2 41 Zn 0.25140020 0.74960444 0.50329245 2 42 Zn -0.00038484 0.74986400 0.74986403 2 43 Zn 0.25140026 0.50329287 0.74960436 2 44 Zn 0.12576490 0.62483406 0.62483394 1 45 O 0.37537937 0.87466171 0.62463598 1 46 O 0.37537943 0.62463592 0.87466185 1 47 O 0.12519564 0.87439699 0.87439734 1 48 O 0.50000003 0.50000007 0.00000058 2 49 Zn 0.75013252 0.75004251 -0.00020358 2 50 Zn 0.50329595 0.74974614 0.25025397 2 51 Zn 0.74860043 0.50329294 0.25039570 2 52 Zn 0.62462088 0.62463584 0.12533833 1 53 O 0.87480468 0.87439705 0.12560309 1 54 O 0.87423526 0.62483435 0.37516589 1 55 O 0.62462071 0.87466166 0.37536443 1 56 O 0.74860005 0.74960439 0.49670790 2 57 Zn 0.49670407 0.74974601 0.74974608 2 58 Zn 0.74859994 0.49670733 0.74960437 2 59 Zn 0.61177188 0.61354650 0.61354631 1 60 O 0.87312224 0.87305137 0.62424548 1 61 O 0.87312212 0.62424521 0.87305131 1 62 O 0.62389818 0.87293590 0.87293579 1 63 O 0.49999987 0.49999964 0.49999966 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 4 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2043 -60053.2141 -60053.2290 0.0049 -3.5909 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2086 -60053.1986 -60053.2139 0.0039 -3.5923 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2026 -60053.2078 -60053.2227 0.0024 -3.5914 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2022 -60053.2042 -60053.2193 0.0009 -3.5912 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2022 -60053.2032 -60053.2184 0.0010 -3.5912 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2022 -60053.2019 -60053.2171 0.0002 -3.5912 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2019 siesta: Atomic forces (eV/Ang): 1 0.000035 0.000037 0.000067 2 -0.011978 -0.007225 -0.047728 3 -0.072969 -0.007995 -0.007984 4 -0.011990 -0.047688 -0.007218 5 -0.001316 0.001249 0.001251 6 -0.004846 -0.016628 -0.034430 7 -0.004839 -0.034414 -0.016612 8 0.003598 0.008075 0.008072 9 -0.000019 -0.000055 0.000004 10 0.060554 -0.018606 0.026105 11 0.072993 -0.007957 0.007991 12 -0.011991 0.047647 0.007236 13 0.038142 0.027046 -0.046415 14 -0.014917 -0.001240 0.001241 15 0.020117 0.011700 -0.011761 16 0.038154 0.046409 -0.027067 17 -0.000007 -0.000067 -0.000065 18 0.011966 -0.007225 0.047720 19 0.007779 -0.029633 -0.029625 20 0.011967 0.047646 -0.007222 21 -0.020119 0.011733 0.011719 22 -0.038149 0.046416 0.027050 23 -0.038171 0.027059 0.046405 24 0.014937 -0.001269 -0.001265 25 0.000006 0.000035 -0.000012 26 -0.060652 -0.018665 -0.026071 27 -0.007764 -0.029596 0.029618 28 0.012030 -0.047588 0.007227 29 0.004850 -0.034402 0.016641 30 -0.003597 0.008100 -0.008083 31 0.001334 0.001228 -0.001248 32 0.004769 -0.016633 0.034472 33 -0.000031 0.000015 -0.000045 34 -0.011988 0.007240 0.047710 35 0.072965 0.007985 -0.007961 36 0.060554 0.026105 -0.018612 37 0.038118 -0.046444 0.027048 38 0.020124 -0.011748 0.011745 39 -0.014921 0.001251 -0.001271 40 0.038182 -0.027036 0.046425 41 0.000036 -0.000002 -0.000012 42 0.060582 0.018609 -0.026110 43 -0.072898 0.007974 0.007982 44 0.060585 -0.026123 0.018622 45 0.003665 -0.008041 -0.008055 46 -0.004823 0.034431 0.016590 47 -0.004836 0.016615 0.034433 48 -0.001374 -0.001236 -0.001239 49 -0.000003 0.000006 0.000038 50 0.012010 0.007222 -0.047656 51 -0.007750 0.029601 -0.029595 52 -0.060671 -0.026073 -0.018665 53 0.004811 0.016640 -0.034399 54 0.001342 -0.001242 0.001231 55 -0.003613 -0.008083 0.008100 56 0.004845 0.034410 -0.016635 57 -0.060558 0.018601 0.026100 58 0.007772 0.029606 0.029603 59 -0.060581 0.026106 0.018603 60 0.014936 0.001214 0.001217 61 -0.038164 -0.027048 -0.046374 62 -0.038170 -0.046369 -0.027053 63 -0.020065 -0.011743 -0.011766 64 0.000001 -0.000015 0.000004 ---------------------------------------- Tot -0.000008 -0.000079 0.000015 ---------------------------------------- Max 0.072993 Res 0.026734 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.072993 constrained Stress-tensor-Voigt (kbar): 32.46 2.02 2.02 -0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60059.5290 Target enthalpy (eV/cell) -60053.2171 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 6 6.792 1.859 -0.040 1.752 1.750 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 7 6.792 1.859 -0.040 1.750 1.752 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 8 6.789 1.859 -0.040 1.753 1.753 1.725 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 13 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 14 6.764 1.821 -0.024 1.740 1.740 1.726 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 21 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 23 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 24 6.764 1.821 -0.024 1.740 1.740 1.726 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.792 1.859 -0.040 1.750 1.752 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 30 6.789 1.859 -0.040 1.753 1.753 1.725 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 31 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 32 6.792 1.859 -0.040 1.752 1.750 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 37 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 38 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.764 1.821 -0.024 1.740 1.740 1.726 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 45 6.789 1.859 -0.040 1.753 1.753 1.725 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 46 6.792 1.859 -0.040 1.750 1.752 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 47 6.792 1.859 -0.040 1.752 1.750 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 48 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 53 6.792 1.859 -0.040 1.752 1.750 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 54 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 55 6.789 1.859 -0.040 1.753 1.753 1.725 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 56 6.792 1.859 -0.040 1.750 1.752 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 60 6.764 1.821 -0.024 1.740 1.740 1.726 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.781 1.861 -0.040 1.745 1.750 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 62 6.781 1.861 -0.040 1.750 1.745 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 63 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.230 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.224 0.234 2 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.233 0.465 0.170 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.220 0.235 10 11.214 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.234 0.462 0.171 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.225 0.225 0.231 18 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 20 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.214 0.436 0.182 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.222 0.232 26 11.214 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 28 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.233 0.465 0.170 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.220 0.224 0.235 34 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.214 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.217 0.443 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.235 42 11.214 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.224 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.214 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.214 0.436 0.182 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.225 0.232 50 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 52 11.214 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.214 0.438 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 59 11.214 0.438 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.122 0.533 0.030 0.208 0.208 0.225 0.095 0.095 0.093 0.132 0.124 0.122 0.132 0.125 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 87 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.00000052 0.00000080 0.00000137 2 1 Zn 0.24973818 0.24989760 -0.00084850 2 2 Zn -0.00124362 0.25032058 0.25032069 2 3 Zn 0.24973817 -0.00084762 0.24989756 2 4 Zn 0.12526389 0.12588345 0.12588285 1 5 O 0.37547551 0.37532646 0.12466938 1 6 O 0.37547500 0.12466968 0.37532676 1 7 O 0.12589553 0.37507648 0.37507663 1 8 O -0.00000071 -0.00000107 0.50000019 2 9 Zn 0.25256215 0.25091131 0.49570606 2 10 Zn 0.00124390 0.25032029 0.74967936 2 11 Zn 0.24973798 0.00084685 0.75010212 2 12 Zn 0.12712251 0.12713820 0.62388821 1 13 O 0.38934108 0.38588666 0.61411284 1 14 O 0.37659034 0.12723087 0.87276889 1 15 O 0.12712175 0.37611191 0.87286176 1 16 O 0.50000001 -0.00000152 -0.00000135 2 17 Zn 0.75026185 0.24989767 0.00084835 2 18 Zn 0.49554484 0.25055188 0.25055179 2 19 Zn 0.75026157 0.00084685 0.24989774 2 20 Zn 0.62340993 0.12722969 0.12723033 1 21 O 0.87287820 0.37611130 0.12713833 1 22 O 0.87287858 0.12713777 0.37611144 1 23 O 0.61065882 0.38588684 0.38588684 1 24 O 0.50000049 0.00000102 0.49999977 2 25 Zn 0.74743876 0.25091175 0.50429403 2 26 Zn 0.50445552 0.25055195 0.74944782 2 27 Zn 0.75026256 -0.00084540 0.75010275 2 28 Zn 0.62452491 0.12466993 0.62467244 1 29 O 0.87410442 0.37507668 0.62492318 1 30 O 0.87473731 0.12588353 0.87411843 1 31 O 0.62452448 0.37532707 0.87533065 1 32 O -0.00000086 0.50000054 -0.00000124 2 33 Zn 0.24973764 0.75010208 0.00084792 2 34 Zn 0.00124362 0.74967939 0.25032031 2 35 Zn 0.25256197 0.49570539 0.25091134 2 36 Zn 0.12712265 0.62388843 0.12713829 1 37 O 0.37659066 0.87276919 0.12723146 1 38 O 0.38934103 0.61411229 0.38588714 1 39 O 0.12712139 0.87286112 0.37611128 1 40 O 0.00000091 0.50000013 0.49999976 2 41 Zn 0.25256283 0.74908835 0.50429386 2 42 Zn -0.00124245 0.74967961 0.74967966 2 43 Zn 0.25256297 0.50429445 0.74908830 2 44 Zn 0.12589587 0.62492270 0.62492281 1 45 O 0.37547524 0.87533022 0.62467350 1 46 O 0.37547533 0.62467345 0.87533044 1 47 O 0.12526381 0.87411718 0.87411812 1 48 O 0.50000007 0.50000010 0.00000104 2 49 Zn 0.75026208 0.75010264 -0.00084652 2 50 Zn 0.50445524 0.74944788 0.25055218 2 51 Zn 0.74743833 0.50429457 0.25091179 2 52 Zn 0.62452529 0.62467321 0.12466970 1 53 O 0.87473696 0.87411730 0.12588285 1 54 O 0.87410449 0.62492336 0.37507675 1 55 O 0.62452475 0.87533016 0.37532738 1 56 O 0.74743760 0.74908841 0.49570671 2 57 Zn 0.49554484 0.74944766 0.74944797 2 58 Zn 0.74743736 0.49570582 0.74908832 2 59 Zn 0.61065866 0.61411253 0.61411206 1 60 O 0.87287862 0.87286132 0.62388851 1 61 O 0.87287845 0.62388800 0.87286122 1 62 O 0.62340995 0.87276878 0.87276878 1 63 O 0.49999991 0.49999938 0.49999946 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 5 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2049 -60053.2228 -60053.2380 0.0078 -3.5903 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2158 -60053.1903 -60053.2059 0.0062 -3.5923 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2001 -60053.2101 -60053.2252 0.0038 -3.5909 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1992 -60053.2047 -60053.2201 0.0012 -3.5906 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.1996 -60053.2011 -60053.2165 0.0016 -3.5905 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.1991 -60053.1982 -60053.2136 0.0004 -3.5906 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1981 siesta: Atomic forces (eV/Ang): 1 0.000082 0.000064 0.000124 2 -0.034006 -0.011308 -0.088755 3 -0.104825 -0.027590 -0.027598 4 -0.034033 -0.088682 -0.011310 5 -0.015983 -0.013397 -0.013368 6 -0.019475 -0.039148 -0.015572 7 -0.019408 -0.015576 -0.039150 8 0.007736 0.022688 0.022693 9 -0.000007 -0.000089 0.000005 10 0.021067 -0.112008 0.132140 11 0.104888 -0.027537 0.027575 12 -0.034022 0.088617 0.011367 13 0.068680 0.050649 -0.083221 14 -0.088286 0.074475 -0.074471 15 0.013969 0.022365 -0.022420 16 0.068782 0.083210 -0.050743 17 -0.000014 -0.000115 -0.000113 18 0.033981 -0.011316 0.088743 19 0.166950 -0.125213 -0.125185 20 0.033996 0.088618 -0.011329 21 -0.013990 0.022452 0.022438 22 -0.068740 0.083277 0.050700 23 -0.068728 0.050667 0.083221 24 0.088363 0.074440 0.074449 25 -0.000007 0.000048 -0.000017 26 -0.021047 -0.112046 -0.132203 27 -0.166958 -0.125147 0.125202 28 0.034184 -0.088613 0.011135 29 0.019488 -0.015570 0.039186 30 -0.007680 0.022724 -0.022692 31 0.015985 -0.013402 0.013301 32 0.019460 -0.039157 0.015595 33 -0.000038 0.000025 -0.000070 34 -0.033997 0.011361 0.088724 35 0.104848 0.027538 -0.027561 36 0.021080 0.132164 -0.112039 37 0.068656 -0.083275 0.050693 38 0.013932 -0.022434 0.022339 39 -0.088296 -0.074452 0.074427 40 0.068827 -0.050636 0.083258 41 0.000044 -0.000006 -0.000025 42 0.021031 0.112019 -0.132145 43 -0.104750 0.027534 0.027551 44 0.021080 -0.132207 0.112041 45 0.007768 -0.022622 -0.022645 46 -0.019392 0.015605 0.039064 47 -0.019430 0.039112 0.015614 48 -0.016039 0.013402 0.013342 49 -0.000006 0.000025 0.000067 50 0.034167 0.011129 -0.088717 51 -0.166930 0.125162 -0.125157 52 -0.021052 -0.132215 -0.112027 53 0.019421 0.039131 -0.015552 54 0.016001 0.013375 -0.013369 55 -0.007707 -0.022683 0.022733 56 0.019433 0.015577 -0.039130 57 -0.021051 0.112004 0.132121 58 0.166944 0.125178 0.125143 59 -0.021073 0.132163 0.112017 60 0.088298 -0.074482 -0.074447 61 -0.068828 -0.050659 -0.083114 62 -0.068838 -0.083097 -0.050687 63 -0.013891 -0.022374 -0.022443 64 -0.000006 -0.000026 0.000018 ---------------------------------------- Tot 0.000606 -0.000282 -0.000250 ---------------------------------------- Max 0.166958 Res 0.065427 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.166958 constrained Stress-tensor-Voigt (kbar): 31.73 1.63 1.63 0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60059.2643 Target enthalpy (eV/cell) -60053.2136 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.782 1.861 -0.040 1.747 1.747 1.726 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 6 6.794 1.859 -0.041 1.754 1.749 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 7 6.794 1.859 -0.041 1.749 1.754 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.009 8 6.788 1.860 -0.040 1.754 1.754 1.722 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 13 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 14 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 21 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 23 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 24 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.794 1.859 -0.041 1.749 1.754 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.009 30 6.788 1.860 -0.040 1.754 1.754 1.722 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 31 6.782 1.861 -0.040 1.747 1.747 1.726 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 32 6.794 1.859 -0.041 1.754 1.749 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 37 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 38 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 45 6.788 1.860 -0.040 1.754 1.754 1.722 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 46 6.794 1.859 -0.041 1.749 1.754 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.009 47 6.794 1.859 -0.041 1.754 1.749 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 48 6.782 1.861 -0.040 1.747 1.747 1.726 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 53 6.794 1.859 -0.041 1.754 1.749 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 54 6.782 1.861 -0.040 1.747 1.747 1.726 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 55 6.788 1.860 -0.040 1.754 1.754 1.722 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 56 6.794 1.859 -0.041 1.749 1.754 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.009 60 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 62 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 63 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.234 0.461 0.171 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.224 0.224 0.235 2 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.224 0.449 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.233 0.465 0.169 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.219 0.235 10 11.215 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.224 0.449 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.233 0.461 0.172 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.225 0.225 0.231 18 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.205 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 20 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.209 0.429 0.185 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.221 0.232 26 11.215 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.205 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 28 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.233 0.465 0.169 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.219 0.224 0.235 34 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.224 0.449 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.215 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.217 0.445 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.235 42 11.215 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.224 0.449 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.215 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.209 0.429 0.185 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.224 0.232 50 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.205 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 52 11.215 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.215 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.205 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 59 11.215 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.132 0.534 0.030 0.209 0.209 0.228 0.095 0.095 0.091 0.133 0.126 0.123 0.133 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 87 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.00000040 0.00000060 0.00000104 2 1 Zn 0.24981706 0.24993416 -0.00045612 2 2 Zn -0.00072066 0.25020815 0.25020816 2 3 Zn 0.24981706 -0.00045547 0.24993413 2 4 Zn 0.12522238 0.12571271 0.12571234 1 5 O 0.37541694 0.37534934 0.12507701 1 6 O 0.37541661 0.12507720 0.37534949 1 7 O 0.12581587 0.37513080 0.37513096 1 8 O -0.00000051 -0.00000077 0.50000016 2 9 Zn 0.25185372 0.25059690 0.49631640 2 10 Zn 0.00072087 0.25020794 0.74979183 2 11 Zn 0.24981695 0.00045492 0.75006568 2 12 Zn 0.12697356 0.12702249 0.62410571 1 13 O 0.38866256 0.38623179 0.61376780 1 14 O 0.37629271 0.12712908 0.87287065 1 15 O 0.12697310 0.37589431 0.87297742 1 16 O 0.50000001 -0.00000108 -0.00000094 2 17 Zn 0.75018296 0.24993420 0.00045602 2 18 Zn 0.49625133 0.25037021 0.25037017 2 19 Zn 0.75018274 0.00045492 0.24993422 2 20 Zn 0.62370738 0.12712830 0.12712874 1 21 O 0.87302688 0.37589398 0.12702264 1 22 O 0.87302711 0.12702230 0.37589399 1 23 O 0.61133740 0.38623190 0.38623193 1 24 O 0.50000034 0.00000076 0.49999983 2 25 Zn 0.74814694 0.25059720 0.50368361 2 26 Zn 0.50374887 0.25037026 0.74962961 2 27 Zn 0.75018343 -0.00045383 0.75006607 2 28 Zn 0.62458339 0.12507737 0.62464995 1 29 O 0.87418416 0.37513097 0.62486893 1 30 O 0.87477848 0.12571276 0.87428854 1 31 O 0.62458303 0.37534975 0.87492305 1 32 O -0.00000060 0.50000039 -0.00000088 2 33 Zn 0.24981671 0.75006564 0.00045572 2 34 Zn 0.00072065 0.74979182 0.25020793 2 35 Zn 0.25185361 0.49631589 0.25059693 2 36 Zn 0.12697363 0.62410581 0.12702258 1 37 O 0.37629291 0.87287087 0.12712951 1 38 O 0.38866249 0.61376746 0.38623214 1 39 O 0.12697285 0.87297701 0.37589385 1 40 O 0.00000067 0.50000012 0.49999983 2 41 Zn 0.25185420 0.74940291 0.50368349 2 42 Zn -0.00071974 0.74979200 0.74979204 2 43 Zn 0.25185429 0.50368398 0.74940284 2 44 Zn 0.12581604 0.62486868 0.62486864 1 45 O 0.37541681 0.87492276 0.62465063 1 46 O 0.37541688 0.62465058 0.87492293 1 47 O 0.12522226 0.87428772 0.87428831 1 48 O 0.50000005 0.50000008 0.00000076 2 49 Zn 0.75018311 0.75006599 -0.00045464 2 50 Zn 0.50374865 0.74962968 0.25037042 2 51 Zn 0.74814663 0.50368407 0.25059723 2 52 Zn 0.62458355 0.62465043 0.12507724 1 53 O 0.87477824 0.87428781 0.12571233 1 54 O 0.87418420 0.62486911 0.37513108 1 55 O 0.62458324 0.87492271 0.37534997 1 56 O 0.74814612 0.74940290 0.49631694 2 57 Zn 0.49625139 0.74962951 0.74962967 2 58 Zn 0.74814596 0.49631624 0.74940286 2 59 Zn 0.61133717 0.61376753 0.61376723 1 60 O 0.87302711 0.87297716 0.62410608 1 61 O 0.87302697 0.62410572 0.87297708 1 62 O 0.62370753 0.87287064 0.87287057 1 63 O 0.49999989 0.49999954 0.49999958 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 6 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2065 -60053.1850 -60053.2005 0.0046 -3.5913 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2103 -60053.2011 -60053.2163 0.0041 -3.5903 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2044 -60053.1942 -60053.2097 0.0025 -3.5907 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2041 -60053.1999 -60053.2153 0.0009 -3.5908 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2044 -60053.2006 -60053.2160 0.0009 -3.5909 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2041 -60053.2036 -60053.2189 0.0002 -3.5909 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2036 siesta: Atomic forces (eV/Ang): 1 0.000048 0.000050 0.000086 2 -0.023226 -0.011938 -0.060735 3 -0.084453 -0.014762 -0.014763 4 -0.023244 -0.060674 -0.011934 5 -0.005948 -0.005347 -0.005328 6 -0.008816 -0.026334 -0.026305 7 -0.008798 -0.026310 -0.026325 8 0.006459 0.013330 0.013317 9 -0.000010 -0.000068 0.000004 10 0.050215 -0.058690 0.066311 11 0.084500 -0.014745 0.014754 12 -0.023245 0.060626 0.011965 13 0.053836 0.037441 -0.062401 14 -0.044577 0.030007 -0.030024 15 0.019643 0.016448 -0.016486 16 0.053816 0.062311 -0.037531 17 -0.000010 -0.000088 -0.000081 18 0.023217 -0.011947 0.060726 19 0.069052 -0.068114 -0.068091 20 0.023227 0.060627 -0.011946 21 -0.019728 0.016465 0.016452 22 -0.053800 0.062333 0.037491 23 -0.053842 0.037508 0.062297 24 0.044617 0.030003 0.030009 25 0.000000 0.000030 -0.000015 26 -0.050176 -0.058704 -0.066346 27 -0.069030 -0.068062 0.068092 28 0.023291 -0.060572 0.011935 29 0.008834 -0.026311 0.026331 30 -0.006405 0.013377 -0.013318 31 0.005933 -0.005376 0.005323 32 0.008803 -0.026353 0.026324 33 -0.000030 0.000020 -0.000051 34 -0.023232 0.011978 0.060712 35 0.084468 0.014734 -0.014765 36 0.050207 0.066294 -0.058710 37 0.053743 -0.062369 0.037495 38 0.019621 -0.016498 0.016442 39 -0.044560 -0.029987 0.029983 40 0.053868 -0.037426 0.062355 41 0.000040 -0.000001 -0.000016 42 0.050218 0.058691 -0.066298 43 -0.084385 0.014744 0.014755 44 0.050240 -0.066342 0.058705 45 0.006458 -0.013292 -0.013282 46 -0.008782 0.026346 0.026292 47 -0.008795 0.026317 0.026346 48 -0.005982 0.005382 0.005357 49 -0.000002 0.000011 0.000047 50 0.023278 0.011940 -0.060650 51 -0.069019 0.068068 -0.068056 52 -0.050165 -0.066298 -0.058686 53 0.008791 0.026319 -0.026299 54 0.005958 0.005363 -0.005366 55 -0.006428 -0.013343 0.013341 56 0.008789 0.026311 -0.026336 57 -0.050197 0.058678 0.066278 58 0.069043 0.068081 0.068057 59 -0.050236 0.066308 0.058692 60 0.044572 -0.030007 -0.029992 61 -0.053869 -0.037475 -0.062242 62 -0.053851 -0.062230 -0.037481 63 -0.019591 -0.016449 -0.016501 64 -0.000001 -0.000017 0.000008 ---------------------------------------- Tot 0.000349 0.000015 -0.000077 ---------------------------------------- Max 0.084500 Res 0.039675 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.084500 constrained Stress-tensor-Voigt (kbar): 32.23 1.81 1.81 0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60059.4169 Target enthalpy (eV/cell) -60053.2189 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.783 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 6 6.793 1.859 -0.040 1.753 1.749 1.735 -0.099 -0.098 -0.098 0.005 0.005 0.008 0.005 0.008 7 6.793 1.859 -0.040 1.749 1.753 1.735 -0.098 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 8 6.788 1.859 -0.040 1.753 1.753 1.724 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 13 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 14 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 21 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 23 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 24 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.793 1.859 -0.040 1.749 1.753 1.735 -0.098 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 30 6.788 1.859 -0.040 1.753 1.753 1.724 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 31 6.783 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 32 6.793 1.859 -0.040 1.753 1.749 1.735 -0.099 -0.098 -0.098 0.005 0.005 0.008 0.005 0.008 37 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 38 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 45 6.788 1.859 -0.040 1.753 1.753 1.724 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 46 6.793 1.859 -0.040 1.749 1.753 1.735 -0.098 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 47 6.793 1.859 -0.040 1.753 1.749 1.735 -0.099 -0.098 -0.098 0.005 0.005 0.008 0.005 0.008 48 6.783 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 53 6.793 1.859 -0.040 1.753 1.749 1.735 -0.099 -0.098 -0.098 0.005 0.005 0.008 0.005 0.008 54 6.783 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 55 6.788 1.859 -0.040 1.753 1.753 1.724 -0.099 -0.099 -0.096 0.005 0.005 0.008 0.005 0.008 56 6.793 1.859 -0.040 1.749 1.753 1.735 -0.098 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 60 6.764 1.821 -0.024 1.739 1.739 1.727 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.780 1.861 -0.039 1.745 1.749 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 62 6.780 1.861 -0.039 1.749 1.745 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 63 6.781 1.861 -0.040 1.746 1.746 1.728 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.231 0.458 0.173 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.224 0.234 2 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.233 0.465 0.169 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.220 0.235 10 11.214 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.233 0.461 0.171 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.225 0.225 0.231 18 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.207 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 20 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.212 0.433 0.184 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.222 0.232 26 11.214 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.207 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 28 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.233 0.465 0.169 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.224 0.235 34 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.214 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.217 0.444 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.235 42 11.214 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.225 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.214 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.212 0.433 0.184 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.224 0.232 50 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.207 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 52 11.214 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.214 0.439 0.187 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.207 0.426 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 59 11.214 0.439 0.187 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.125 0.533 0.030 0.208 0.208 0.226 0.095 0.095 0.092 0.132 0.125 0.123 0.132 0.125 mulliken: Qtot = 567.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0160 * Maximum dynamic memory allocated = 87 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 0.00000089 0.00000123 0.00000212 2 1 Zn 0.24955198 0.24979794 -0.00143854 2 2 Zn -0.00201565 0.25026079 0.25026093 2 3 Zn 0.24955186 -0.00143714 0.24979793 2 4 Zn 0.12524104 0.12591411 0.12591355 1 5 O 0.37544045 0.37512988 0.12431818 1 6 O 0.37543999 0.12431849 0.37513030 1 7 O 0.12597054 0.37514947 0.37514951 1 8 O -0.00000086 -0.00000168 0.50000024 2 9 Zn 0.25318114 0.25062023 0.49593228 2 10 Zn 0.00201628 0.25026057 0.74973907 2 11 Zn 0.24955163 0.00143593 0.75020191 2 12 Zn 0.12754045 0.12745117 0.62335669 1 13 O 0.38931769 0.38596129 0.61403806 1 14 O 0.37684072 0.12738887 0.87261063 1 15 O 0.12753944 0.37664283 0.87254818 1 16 O 0.49999994 -0.00000233 -0.00000210 2 17 Zn 0.75044799 0.24979797 0.00143831 2 18 Zn 0.49571972 0.25014033 0.25014038 2 19 Zn 0.75044774 0.00143595 0.24979806 2 20 Zn 0.62315905 0.12738765 0.12738828 1 21 O 0.87246061 0.37664227 0.12745164 1 22 O 0.87246077 0.12745111 0.37664220 1 23 O 0.61068245 0.38596147 0.38596150 1 24 O 0.50000056 0.00000134 0.49999964 2 25 Zn 0.74682012 0.25062063 0.50406760 2 26 Zn 0.50428083 0.25014078 0.74985916 2 27 Zn 0.75044929 -0.00143395 0.75020243 2 28 Zn 0.62456013 0.12431877 0.62486885 1 29 O 0.87402973 0.37515001 0.62485025 1 30 O 0.87476020 0.12591400 0.87408785 1 31 O 0.62455945 0.37513043 0.87568197 1 32 O -0.00000116 0.50000075 -0.00000175 2 33 Zn 0.24955134 0.75020198 0.00143773 2 34 Zn 0.00201577 0.74973898 0.25026048 2 35 Zn 0.25318088 0.49593142 0.25062012 2 36 Zn 0.12754000 0.62335718 0.12745164 1 37 O 0.37684095 0.87261089 0.12738948 1 38 O 0.38931777 0.61403769 0.38596165 1 39 O 0.12753937 0.87254820 0.37664245 1 40 O 0.00000127 0.50000012 0.49999962 2 41 Zn 0.25318193 0.74937937 0.50406774 2 42 Zn -0.00201394 0.74973930 0.74973943 2 43 Zn 0.25318223 0.50406805 0.74937943 2 44 Zn 0.12597093 0.62484987 0.62485011 1 45 O 0.37544036 0.87568164 0.62486978 1 46 O 0.37544036 0.62486991 0.87568188 1 47 O 0.12524075 0.87408684 0.87408776 1 48 O 0.50000007 0.50000018 0.00000149 2 49 Zn 0.75044865 0.75020235 -0.00143575 2 50 Zn 0.50428062 0.74985906 0.25014109 2 51 Zn 0.74681972 0.50406850 0.25062081 2 52 Zn 0.62456030 0.62486965 0.12431859 1 53 O 0.87475997 0.87408684 0.12591329 1 54 O 0.87402966 0.62485025 0.37514982 1 55 O 0.62455966 0.87568134 0.37513091 1 56 O 0.74681869 0.74937937 0.49593274 2 57 Zn 0.49571964 0.74985891 0.74985910 2 58 Zn 0.74681816 0.49593198 0.74937936 2 59 Zn 0.61068202 0.61403785 0.61403742 1 60 O 0.87246065 0.87254806 0.62335808 1 61 O 0.87246059 0.62335761 0.87254792 1 62 O 0.62315993 0.87261075 0.87261041 1 63 O 0.49999992 0.49999920 0.49999947 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 7 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2249 -60053.2221 -60053.2374 0.0092 -3.5922 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2367 -60053.2110 -60053.2261 0.0104 -3.5923 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2202 -60053.2201 -60053.2355 0.0047 -3.5919 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2194 -60053.2198 -60053.2350 0.0034 -3.5919 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2199 -60053.2185 -60053.2337 0.0018 -3.5920 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2195 -60053.2186 -60053.2338 0.0005 -3.5919 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2186 siesta: Atomic forces (eV/Ang): 1 0.000095 0.000115 0.000172 2 -0.040292 0.012309 -0.077062 3 -0.064731 0.012228 0.012218 4 -0.040321 -0.076976 0.012298 5 -0.026077 -0.013290 -0.013281 6 -0.005184 -0.062128 -0.013294 7 -0.005132 -0.013286 -0.062146 8 0.032660 -0.012878 -0.012860 9 -0.000044 -0.000141 0.000011 10 -0.018182 -0.034017 0.044890 11 0.064791 0.012231 -0.012257 12 -0.040339 0.076919 -0.012275 13 0.033018 0.007918 -0.054038 14 -0.058537 0.053391 -0.053376 15 -0.020095 -0.013553 0.013491 16 0.033165 0.054078 -0.007943 17 -0.000009 -0.000196 -0.000182 18 0.040273 0.012282 0.077058 19 0.091959 -0.045352 -0.045337 20 0.040338 0.076931 0.012311 21 0.020050 -0.013502 -0.013498 22 -0.033107 0.054075 0.007936 23 -0.033134 0.007923 0.054011 24 0.058594 0.053361 0.053332 25 0.000005 0.000080 -0.000017 26 0.018174 -0.034030 -0.044935 27 -0.091978 -0.045340 0.045350 28 0.040447 -0.076845 -0.012291 29 0.005191 -0.013231 0.062159 30 -0.032619 -0.012872 0.012868 31 0.026143 -0.013262 0.013272 32 0.005175 -0.062138 0.013314 33 -0.000077 0.000039 -0.000126 34 -0.040326 -0.012295 0.077036 35 0.064769 -0.012233 0.012261 36 -0.018163 0.044926 -0.034031 37 0.033059 -0.054128 0.007931 38 -0.020135 0.013488 -0.013544 39 -0.058566 -0.053387 0.053347 40 0.033181 -0.007939 0.054068 41 0.000093 -0.000004 -0.000020 42 -0.018273 0.034006 -0.044745 43 -0.064699 -0.012224 -0.012229 44 -0.018216 -0.044938 0.034059 45 0.032680 0.012895 0.012865 46 -0.005138 0.013318 0.062082 47 -0.005143 0.062129 0.013336 48 -0.026142 0.013294 0.013242 49 0.000003 0.000025 0.000102 50 0.040388 -0.012305 -0.076981 51 -0.091972 0.045342 -0.045345 52 0.018166 -0.044991 -0.034057 53 0.005164 0.062129 -0.013262 54 0.026102 0.013283 -0.013230 55 -0.032628 0.012901 -0.012825 56 0.005173 0.013296 -0.062116 57 0.018275 0.033990 0.044722 58 0.091981 0.045357 0.045329 59 0.018212 0.044926 0.034042 60 0.058535 -0.053427 -0.053364 61 -0.033148 -0.007889 -0.053959 62 -0.033207 -0.053996 -0.007931 63 0.020193 0.013523 0.013472 64 0.000008 -0.000013 -0.000008 ---------------------------------------- Tot 0.000450 -0.000098 0.000020 ---------------------------------------- Max 0.091981 Res 0.037665 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.091981 constrained Stress-tensor-Voigt (kbar): 31.66 1.75 1.75 -0.00 0.00 0.00 (Free)E + p*V (eV/cell) -60059.3133 Target enthalpy (eV/cell) -60053.2338 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.781 1.861 -0.040 1.747 1.747 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 6 6.794 1.859 -0.041 1.753 1.748 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 7 6.794 1.859 -0.041 1.748 1.753 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 8 6.785 1.859 -0.039 1.753 1.753 1.720 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 13 6.781 1.861 -0.040 1.746 1.749 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 14 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.782 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.781 1.861 -0.040 1.749 1.746 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 21 6.782 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.781 1.861 -0.040 1.749 1.746 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 23 6.781 1.861 -0.040 1.746 1.749 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 24 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.794 1.859 -0.041 1.748 1.753 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 30 6.785 1.859 -0.039 1.753 1.753 1.720 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 31 6.781 1.861 -0.040 1.747 1.747 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 32 6.794 1.859 -0.041 1.753 1.748 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 37 6.781 1.861 -0.040 1.749 1.746 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 38 6.782 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.781 1.861 -0.040 1.746 1.749 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 45 6.785 1.859 -0.039 1.753 1.753 1.720 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 46 6.794 1.859 -0.041 1.748 1.753 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 47 6.794 1.859 -0.041 1.753 1.748 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 48 6.781 1.861 -0.040 1.747 1.747 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 53 6.794 1.859 -0.041 1.753 1.748 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 54 6.781 1.861 -0.040 1.747 1.747 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 55 6.785 1.859 -0.039 1.753 1.753 1.720 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 56 6.794 1.859 -0.041 1.748 1.753 1.737 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 60 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.781 1.861 -0.040 1.746 1.749 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 62 6.781 1.861 -0.040 1.749 1.746 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 63 6.782 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.238 0.464 0.170 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.225 0.225 0.235 2 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.226 0.452 0.175 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.231 0.466 0.169 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.219 0.235 10 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.226 0.452 0.175 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.231 0.460 0.172 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.005 0.007 0.005 0.224 0.224 0.231 18 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 20 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.210 0.429 0.186 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.222 0.232 26 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 28 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.231 0.466 0.169 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.219 0.224 0.235 34 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.226 0.452 0.175 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.218 0.446 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.235 42 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.226 0.452 0.175 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.210 0.429 0.186 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.225 0.232 50 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 52 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 59 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.129 0.532 0.030 0.209 0.209 0.227 0.095 0.095 0.092 0.133 0.126 0.123 0.133 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 87 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 0.00000168 0.00000223 0.00000386 2 1 Zn 0.24912786 0.24958000 -0.00301042 2 2 Zn -0.00408764 0.25034503 0.25034538 2 3 Zn 0.24912753 -0.00300780 0.24958001 2 4 Zn 0.12527090 0.12623636 0.12623548 1 5 O 0.37547806 0.37477873 0.12310406 1 6 O 0.37547741 0.12310455 0.37477960 1 7 O 0.12621800 0.37517936 0.37517920 1 8 O -0.00000142 -0.00000314 0.50000037 2 9 Zn 0.25530499 0.25065755 0.49531768 2 10 Zn 0.00408894 0.25034478 0.74965465 2 11 Zn 0.24912713 0.00300554 0.75041989 2 12 Zn 0.12844747 0.12813706 0.62215824 1 13 O 0.39036589 0.38552850 0.61447047 1 14 O 0.37771754 0.12780453 0.87219460 1 15 O 0.12844558 0.37784046 0.87186140 1 16 O 0.49999983 -0.00000433 -0.00000395 2 17 Zn 0.75087203 0.24958001 0.00300998 2 18 Zn 0.49486914 0.24977254 0.24977272 2 19 Zn 0.75087176 0.00300560 0.24958021 2 20 Zn 0.62228171 0.12780259 0.12780352 1 21 O 0.87155459 0.37783954 0.12813804 1 22 O 0.87155463 0.12813720 0.37783934 1 23 O 0.60963454 0.38552879 0.38552881 1 24 O 0.50000089 0.00000225 0.49999936 2 25 Zn 0.74469721 0.25065811 0.50468198 2 26 Zn 0.50513197 0.24977361 0.75022644 2 27 Zn 0.75087465 -0.00300214 0.75042061 2 28 Zn 0.62452291 0.12310501 0.62521909 1 29 O 0.87378265 0.37518048 0.62482037 1 30 O 0.87473094 0.12623598 0.87376674 1 31 O 0.62452172 0.37477952 0.87689623 1 32 O -0.00000204 0.50000133 -0.00000314 2 33 Zn 0.24912674 0.75042011 0.00300896 2 34 Zn 0.00408794 0.74965442 0.25034456 2 35 Zn 0.25530451 0.49531627 0.25065722 2 36 Zn 0.12844618 0.62215938 0.12813814 1 37 O 0.37771781 0.87219491 0.12780543 1 38 O 0.39036622 0.61447005 0.38552886 1 39 O 0.12844581 0.87186210 0.37784022 1 40 O 0.00000224 0.50000012 0.49999928 2 41 Zn 0.25530629 0.74934171 0.50468254 2 42 Zn -0.00408467 0.74965497 0.74965526 2 43 Zn 0.25530692 0.50468257 0.74934197 2 44 Zn 0.12621876 0.62481977 0.62482045 1 45 O 0.37547804 0.87689585 0.62522041 1 46 O 0.37547793 0.62522084 0.87689619 1 47 O 0.12527033 0.87376543 0.87376688 1 48 O 0.50000010 0.50000035 0.00000265 2 49 Zn 0.75087350 0.75042051 -0.00300553 2 50 Zn 0.50513177 0.75022606 0.24977416 2 51 Zn 0.74469666 0.50468359 0.25065852 2 52 Zn 0.62452310 0.62522038 0.12310475 1 53 O 0.87473074 0.87376529 0.12623482 1 54 O 0.87378241 0.62482007 0.37517979 1 55 O 0.62452193 0.87689514 0.37478042 1 56 O 0.74469481 0.74934171 0.49531801 2 57 Zn 0.49486884 0.75022595 0.75022619 2 58 Zn 0.74469369 0.49531717 0.74934176 2 59 Zn 0.60963378 0.61447036 0.61446971 1 60 O 0.87155431 0.87186152 0.62216128 1 61 O 0.87155439 0.62216063 0.87186125 1 62 O 0.62228378 0.87219493 0.87219414 1 63 O 0.49999996 0.49999865 0.49999930 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 8 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2063 -60053.2010 -60053.2161 0.0156 -3.5959 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2371 -60053.1705 -60053.1852 0.0162 -3.5961 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.1942 -60053.1959 -60053.2115 0.0063 -3.5950 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.1928 -60053.1955 -60053.2106 0.0049 -3.5950 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.1934 -60053.1905 -60053.2056 0.0029 -3.5950 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.1924 -60053.1903 -60053.2053 0.0006 -3.5950 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 7 -60053.1924 -60053.1903 -60053.2052 0.0008 -3.5950 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 8 -60053.1923 -60053.1912 -60053.2062 0.0003 -3.5952 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.1913 siesta: Atomic forces (eV/Ang): 1 0.000164 0.000214 0.000313 2 -0.059277 0.045506 -0.017913 3 0.184790 0.046751 0.046724 4 -0.059320 -0.017972 0.045468 5 -0.052153 -0.026256 -0.026229 6 0.005511 -0.112389 -0.004707 7 0.005608 -0.004662 -0.112462 8 0.084785 -0.050578 -0.050507 9 -0.000099 -0.000256 0.000031 10 -0.336454 0.033522 0.074292 11 -0.184830 0.046717 -0.046816 12 -0.059379 0.018082 -0.045430 13 -0.003353 -0.035078 -0.043085 14 -0.079644 0.086948 -0.086939 15 -0.088880 -0.061396 0.061254 16 -0.003102 0.043331 0.035016 17 -0.000027 -0.000363 -0.000335 18 0.059232 0.045467 0.017946 19 0.116501 -0.018991 -0.018971 20 0.059267 0.018093 0.045387 21 0.088845 -0.061437 -0.061231 22 0.003114 0.043303 -0.035059 23 0.003054 -0.035098 0.043197 24 0.079725 0.086923 0.086931 25 0.000014 0.000150 -0.000036 26 0.336306 0.033523 -0.074353 27 -0.116585 -0.019038 0.019009 28 0.059556 -0.018193 -0.045449 29 -0.005545 -0.004585 0.112490 30 -0.084691 -0.050594 0.050585 31 0.052418 -0.026202 0.026264 32 -0.005557 -0.112361 0.004757 33 -0.000161 0.000080 -0.000243 34 -0.059331 -0.045516 0.017978 35 -0.184751 -0.046723 0.046810 36 -0.336445 0.074458 0.033647 37 -0.003235 -0.043287 -0.035130 38 -0.088906 0.061324 -0.061334 39 -0.079692 -0.086956 0.086926 40 -0.003053 0.034959 0.043195 41 0.000193 0.000003 -0.000035 42 -0.336781 -0.033276 -0.074000 43 0.184521 -0.046722 -0.046740 44 -0.336851 -0.073977 -0.033279 45 0.084819 0.050602 0.050556 46 0.005673 0.004685 0.112321 47 0.005613 0.112367 0.004779 48 -0.052280 0.026246 0.026195 49 0.000003 0.000032 0.000183 50 0.059455 -0.045480 -0.018151 51 -0.116591 0.019023 -0.019038 52 0.336199 -0.074571 0.033255 53 -0.005571 0.112429 -0.004638 54 0.052326 0.026257 -0.026154 55 -0.084680 0.050649 -0.050500 56 -0.005538 0.004667 -0.112408 57 0.336707 -0.033335 0.074004 58 0.116565 0.019048 0.018998 59 0.336837 0.073996 -0.033278 60 0.079816 -0.086911 -0.086846 61 0.003031 0.035066 -0.043129 62 0.002997 -0.043154 0.035038 63 0.089058 0.061297 0.061208 64 0.000031 -0.000003 -0.000035 ---------------------------------------- Tot -0.000027 0.000355 0.000301 ---------------------------------------- Max 0.336851 Res 0.090061 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.336851 constrained Stress-tensor-Voigt (kbar): 31.10 1.29 1.29 -0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60059.0279 Target enthalpy (eV/cell) -60053.2062 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.776 1.862 -0.040 1.744 1.744 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 6 6.796 1.859 -0.041 1.754 1.747 1.740 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 7 6.796 1.859 -0.041 1.747 1.754 1.740 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.009 8 6.780 1.859 -0.038 1.753 1.753 1.713 -0.098 -0.098 -0.094 0.005 0.005 0.007 0.005 0.008 13 6.781 1.861 -0.040 1.748 1.748 1.724 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 14 6.766 1.822 -0.024 1.739 1.739 1.730 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.784 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.781 1.861 -0.040 1.748 1.748 1.724 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 21 6.784 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.781 1.861 -0.040 1.748 1.748 1.724 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 23 6.781 1.861 -0.040 1.748 1.748 1.724 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 24 6.766 1.822 -0.024 1.739 1.739 1.730 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.796 1.859 -0.041 1.747 1.754 1.740 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.009 30 6.780 1.859 -0.038 1.753 1.753 1.713 -0.098 -0.098 -0.094 0.005 0.005 0.007 0.005 0.008 31 6.776 1.862 -0.040 1.744 1.744 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 32 6.796 1.859 -0.041 1.754 1.747 1.740 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 37 6.781 1.861 -0.040 1.748 1.748 1.724 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 38 6.784 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.766 1.822 -0.024 1.739 1.739 1.730 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.781 1.861 -0.040 1.748 1.748 1.724 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 45 6.780 1.859 -0.038 1.753 1.753 1.713 -0.098 -0.098 -0.094 0.005 0.005 0.007 0.005 0.008 46 6.796 1.859 -0.041 1.747 1.754 1.740 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.009 47 6.796 1.859 -0.041 1.754 1.747 1.740 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 48 6.776 1.862 -0.040 1.744 1.744 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 53 6.796 1.859 -0.041 1.754 1.747 1.740 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 54 6.776 1.862 -0.040 1.744 1.744 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 55 6.780 1.859 -0.038 1.753 1.753 1.713 -0.098 -0.098 -0.094 0.005 0.005 0.007 0.005 0.008 56 6.796 1.859 -0.041 1.747 1.754 1.740 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.009 60 6.766 1.822 -0.024 1.739 1.739 1.730 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.781 1.861 -0.040 1.748 1.748 1.724 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 62 6.781 1.861 -0.040 1.748 1.748 1.724 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 63 6.784 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.249 0.474 0.166 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.226 0.226 0.237 2 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.229 0.457 0.173 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.236 4 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.229 0.467 0.168 1.974 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.006 0.223 0.217 0.234 10 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.229 0.457 0.173 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.236 12 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.229 0.458 0.173 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.005 0.007 0.005 0.224 0.224 0.230 18 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.203 0.418 0.198 1.974 1.972 1.981 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.229 20 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.207 0.422 0.190 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.223 0.232 26 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.203 0.418 0.198 1.974 1.972 1.981 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.229 28 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.229 0.467 0.168 1.975 1.976 1.983 1.974 1.982 0.007 0.006 0.005 0.008 0.005 0.217 0.223 0.234 34 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.229 0.457 0.173 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.236 36 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.220 0.449 0.174 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 42 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.229 0.457 0.173 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.236 44 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.207 0.422 0.190 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.224 0.232 50 11.228 0.451 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.203 0.418 0.198 1.974 1.972 1.981 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.229 52 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.203 0.418 0.198 1.974 1.972 1.981 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.229 59 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.135 0.531 0.030 0.210 0.210 0.227 0.095 0.095 0.091 0.134 0.128 0.124 0.134 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 88 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 0.00000101 0.00000137 0.00000237 2 1 Zn 0.24949125 0.24976674 -0.00166362 2 2 Zn -0.00231234 0.25027285 0.25027302 2 3 Zn 0.24949109 -0.00166205 0.24976673 2 4 Zn 0.12524532 0.12596026 0.12595965 1 5 O 0.37544583 0.37507960 0.12414433 1 6 O 0.37544535 0.12414466 0.37508008 1 7 O 0.12600597 0.37515375 0.37515376 1 8 O -0.00000094 -0.00000189 0.50000026 2 9 Zn 0.25348526 0.25062557 0.49584427 2 10 Zn 0.00231307 0.25027263 0.74972698 2 11 Zn 0.24949085 0.00166069 0.75023312 2 12 Zn 0.12767033 0.12754938 0.62318508 1 13 O 0.38946778 0.38589932 0.61409998 1 14 O 0.37696628 0.12744839 0.87255106 1 15 O 0.12766919 0.37681432 0.87244984 1 16 O 0.49999993 -0.00000261 -0.00000236 2 17 Zn 0.75050871 0.24976676 0.00166336 2 18 Zn 0.49559792 0.25008767 0.25008773 2 19 Zn 0.75050846 0.00166071 0.24976687 2 20 Zn 0.62303342 0.12744706 0.12744774 1 21 O 0.87233088 0.37681371 0.12754993 1 22 O 0.87233102 0.12754935 0.37681362 1 23 O 0.61053240 0.38589952 0.38589955 1 24 O 0.50000060 0.00000147 0.49999960 2 25 Zn 0.74651614 0.25062599 0.50415557 2 26 Zn 0.50440271 0.25008820 0.74991175 2 27 Zn 0.75051019 -0.00165851 0.75023367 2 28 Zn 0.62455480 0.12414496 0.62491900 1 29 O 0.87399435 0.37515437 0.62484598 1 30 O 0.87475601 0.12596010 0.87404187 1 31 O 0.62455405 0.37508018 0.87585584 1 32 O -0.00000128 0.50000083 -0.00000195 2 33 Zn 0.24949054 0.75023321 0.00166272 2 34 Zn 0.00231249 0.74972687 0.25027252 2 35 Zn 0.25348497 0.49584334 0.25062543 2 36 Zn 0.12766976 0.62318566 0.12754994 1 37 O 0.37696651 0.87255132 0.12744904 1 38 O 0.38946790 0.61409960 0.38589967 1 39 O 0.12766917 0.87244995 0.37681397 1 40 O 0.00000141 0.50000012 0.49999957 2 41 Zn 0.25348612 0.74937398 0.50415578 2 42 Zn -0.00231046 0.74972722 0.74972738 2 43 Zn 0.25348647 0.50415605 0.74937407 2 44 Zn 0.12600642 0.62484556 0.62484586 1 45 O 0.37544576 0.87585551 0.62491999 1 46 O 0.37544574 0.62492016 0.87585576 1 47 O 0.12524498 0.87404082 0.87404181 1 48 O 0.50000007 0.50000021 0.00000165 2 49 Zn 0.75050948 0.75023358 -0.00166054 2 50 Zn 0.50440249 0.74991161 0.25008855 2 51 Zn 0.74651571 0.50415658 0.25062621 2 52 Zn 0.62455497 0.62491987 0.12414477 1 53 O 0.87475578 0.87404080 0.12595933 1 54 O 0.87399426 0.62484593 0.37515411 1 55 O 0.62455426 0.87585514 0.37508072 1 56 O 0.74651457 0.74937397 0.49584471 2 57 Zn 0.49559782 0.74991147 0.74991166 2 58 Zn 0.74651395 0.49584395 0.74937397 2 59 Zn 0.61053192 0.61409978 0.61409932 1 60 O 0.87233086 0.87244975 0.62318671 1 61 O 0.87233083 0.62318621 0.87244959 1 62 O 0.62303447 0.87255121 0.87255080 1 63 O 0.49999992 0.49999912 0.49999945 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 9 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2303 -60053.2021 -60053.2171 0.0166 -3.5926 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2532 -60053.2050 -60053.2203 0.0136 -3.5937 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2230 -60053.2099 -60053.2247 0.0082 -3.5925 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2220 -60053.2126 -60053.2277 0.0052 -3.5924 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2217 -60053.2153 -60053.2304 0.0027 -3.5923 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2207 -60053.2185 -60053.2336 0.0006 -3.5924 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 7 -60053.2205 -60053.2184 -60053.2336 0.0007 -3.5924 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 8 -60053.2205 -60053.2196 -60053.2347 0.0002 -3.5922 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2195 siesta: Atomic forces (eV/Ang): 1 0.000108 0.000124 0.000185 2 -0.039790 0.017780 -0.068928 3 -0.040969 0.017128 0.017121 4 -0.039722 -0.069033 0.017820 5 -0.028999 -0.014089 -0.014078 6 -0.002199 -0.070168 -0.010791 7 -0.002136 -0.010758 -0.070183 8 0.041461 -0.019213 -0.019175 9 -0.000052 -0.000149 0.000017 10 -0.048927 -0.025045 0.040485 11 0.040997 0.017154 -0.017189 12 -0.039745 0.068982 -0.017791 13 0.029075 0.001213 -0.053088 14 -0.060464 0.058203 -0.058187 15 -0.029761 -0.020381 0.020296 16 0.029266 0.053172 -0.001216 17 -0.000014 -0.000218 -0.000201 18 0.039704 0.017795 0.069085 19 0.094487 -0.041810 -0.041795 20 0.039674 0.068991 0.017784 21 0.029742 -0.020321 -0.020308 22 -0.029221 0.053224 0.001207 23 -0.029251 0.001199 0.053147 24 0.060486 0.058159 0.058168 25 0.000003 0.000085 -0.000021 26 0.048844 -0.025046 -0.040545 27 -0.094545 -0.041826 0.041826 28 0.039854 -0.068927 -0.017811 29 0.002202 -0.010701 0.070210 30 -0.041420 -0.019201 0.019237 31 0.029108 -0.014053 0.014084 32 0.002166 -0.070167 0.010809 33 -0.000088 0.000045 -0.000135 34 -0.039743 -0.017799 0.069070 35 0.041009 -0.017129 0.017171 36 -0.048883 0.040530 -0.025040 37 0.029118 -0.053209 0.001206 38 -0.029798 0.020330 -0.020368 39 -0.060487 -0.058198 0.058163 40 0.029259 -0.001221 0.053152 41 0.000104 -0.000002 -0.000021 42 -0.048934 0.025064 -0.040535 43 -0.040970 -0.017129 -0.017135 44 -0.048947 -0.040534 0.025069 45 0.041517 0.019225 0.019204 46 -0.002104 0.010761 0.070086 47 -0.002140 0.070141 0.010807 48 -0.029094 0.014116 0.014061 49 -0.000003 0.000025 0.000119 50 0.039799 -0.017823 -0.069053 51 -0.094537 0.041821 -0.041829 52 0.048874 -0.040595 -0.025074 53 0.002175 0.070173 -0.010713 54 0.029071 0.014098 -0.014056 55 -0.041415 0.019264 -0.019172 56 0.002176 0.010758 -0.070152 57 0.048936 0.025047 0.040514 58 0.094538 0.041836 0.041798 59 0.048950 0.040524 0.025056 60 0.060481 -0.058222 -0.058166 61 -0.029260 -0.001196 -0.053086 62 -0.029299 -0.053089 -0.001214 63 0.029718 0.020458 0.020423 64 0.000017 -0.000013 -0.000012 ---------------------------------------- Tot -0.000002 0.000161 0.000311 ---------------------------------------- Max 0.094545 Res 0.038360 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.094545 constrained Stress-tensor-Voigt (kbar): 31.59 1.82 1.82 -0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60059.3271 Target enthalpy (eV/cell) -60053.2347 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.780 1.861 -0.040 1.746 1.746 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 6 6.794 1.859 -0.041 1.753 1.748 1.738 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 7 6.794 1.859 -0.041 1.748 1.753 1.738 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 8 6.784 1.859 -0.039 1.753 1.753 1.719 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 13 6.781 1.861 -0.040 1.747 1.749 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 14 6.765 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.783 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.781 1.861 -0.040 1.749 1.747 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 21 6.783 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.781 1.861 -0.040 1.749 1.747 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 23 6.781 1.861 -0.040 1.747 1.749 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 24 6.765 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.794 1.859 -0.041 1.748 1.753 1.738 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 30 6.784 1.859 -0.039 1.753 1.753 1.719 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 31 6.780 1.861 -0.040 1.746 1.746 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 32 6.794 1.859 -0.041 1.753 1.748 1.738 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 37 6.781 1.861 -0.040 1.749 1.747 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 38 6.783 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.765 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.781 1.861 -0.040 1.747 1.749 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 45 6.784 1.859 -0.039 1.753 1.753 1.719 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 46 6.794 1.859 -0.041 1.748 1.753 1.738 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 47 6.794 1.859 -0.041 1.753 1.748 1.738 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 48 6.780 1.861 -0.040 1.746 1.746 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 53 6.794 1.859 -0.041 1.753 1.748 1.738 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 54 6.780 1.861 -0.040 1.746 1.746 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 55 6.784 1.859 -0.039 1.753 1.753 1.719 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 56 6.794 1.859 -0.041 1.748 1.753 1.738 -0.099 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 60 6.765 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.781 1.861 -0.040 1.747 1.749 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 62 6.781 1.861 -0.040 1.749 1.747 1.724 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 63 6.783 1.861 -0.040 1.747 1.747 1.727 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.240 0.465 0.170 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.225 0.225 0.235 2 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.227 0.453 0.175 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.231 0.466 0.169 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.218 0.234 10 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.227 0.453 0.175 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.231 0.460 0.172 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.224 0.224 0.231 18 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.205 0.422 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 20 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.210 0.428 0.186 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.222 0.232 26 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.205 0.422 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 28 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.231 0.466 0.169 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.218 0.223 0.234 34 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.227 0.453 0.175 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.218 0.446 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.235 42 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.227 0.453 0.175 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.210 0.428 0.186 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.224 0.232 50 11.227 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.205 0.422 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 52 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.205 0.422 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.229 59 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.130 0.532 0.030 0.209 0.209 0.226 0.095 0.095 0.092 0.133 0.126 0.124 0.133 0.126 mulliken: Qtot = 567.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0196 * Maximum dynamic memory allocated = 89 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 0.00000273 0.00000351 0.00000566 2 1 Zn 0.24880185 0.24993608 -0.00324079 2 2 Zn -0.00364513 0.25054806 0.25054820 2 3 Zn 0.24880252 -0.00324024 0.24993666 2 4 Zn 0.12487200 0.12588303 0.12588246 1 5 O 0.37543099 0.37394985 0.12352865 1 6 O 0.37543127 0.12352952 0.37395030 1 7 O 0.12665024 0.37489242 0.37489291 1 8 O -0.00000185 -0.00000457 0.50000055 2 9 Zn 0.25364528 0.25028430 0.49618480 2 10 Zn 0.00364648 0.25054819 0.74945084 2 11 Zn 0.24880189 0.00323776 0.75006364 2 12 Zn 0.12840155 0.12782789 0.62197500 1 13 O 0.38906500 0.38656060 0.61343880 1 14 O 0.37690551 0.12731745 0.87268066 1 15 O 0.12840261 0.37802528 0.87217096 1 16 O 0.49999970 -0.00000647 -0.00000593 2 17 Zn 0.75119694 0.24993631 0.00324268 2 18 Zn 0.49652732 0.24935410 0.24935443 2 19 Zn 0.75119628 0.00323793 0.24993631 2 20 Zn 0.62309374 0.12731670 0.12731767 1 21 O 0.87159810 0.37802527 0.12782854 1 22 O 0.87159780 0.12782773 0.37802403 1 23 O 0.61093558 0.38656020 0.38656035 1 24 O 0.50000078 0.00000303 0.49999919 2 25 Zn 0.74635536 0.25028477 0.50381412 2 26 Zn 0.50347276 0.24935465 0.75064535 2 27 Zn 0.75120091 -0.00323426 0.75006397 2 28 Zn 0.62456983 0.12353070 0.62604900 1 29 O 0.87335077 0.37489345 0.62510765 1 30 O 0.87513099 0.12588329 0.87411945 1 31 O 0.62456840 0.37395054 0.87647183 1 32 O -0.00000278 0.50000169 -0.00000440 2 33 Zn 0.24880157 0.75006367 0.00324166 2 34 Zn 0.00364588 0.74945152 0.25054827 2 35 Zn 0.25364550 0.49618428 0.25028414 2 36 Zn 0.12840122 0.62197411 0.12782857 1 37 O 0.37690526 0.87268142 0.12731839 1 38 O 0.38906490 0.61343824 0.38656038 1 39 O 0.12840260 0.87217126 0.37802469 1 40 O 0.00000316 0.50000009 0.49999914 2 41 Zn 0.25364625 0.74971539 0.50381463 2 42 Zn -0.00364278 0.74945197 0.74945209 2 43 Zn 0.25364655 0.50381481 0.74971563 2 44 Zn 0.12665157 0.62510698 0.62510715 1 45 O 0.37543221 0.87647080 0.62604836 1 46 O 0.37543166 0.62604942 0.87647174 1 47 O 0.12487031 0.87411874 0.87411916 1 48 O 0.50000005 0.50000063 0.00000379 2 49 Zn 0.75119928 0.75006371 -0.00323868 2 50 Zn 0.50347265 0.75064503 0.24935505 2 51 Zn 0.74635528 0.50381469 0.25028467 2 52 Zn 0.62456965 0.62604952 0.12353030 1 53 O 0.87513029 0.87411842 0.12588230 1 54 O 0.87335067 0.62510787 0.37489340 1 55 O 0.62456875 0.87647024 0.37395146 1 56 O 0.74635465 0.74971515 0.49618560 2 57 Zn 0.49652780 0.75064512 0.75064478 2 58 Zn 0.74635399 0.49618494 0.74971529 2 59 Zn 0.61093491 0.61343814 0.61343839 1 60 O 0.87159745 0.87217124 0.62197729 1 61 O 0.87159696 0.62197668 0.87217078 1 62 O 0.62309493 0.87268318 0.87268211 1 63 O 0.50000016 0.49999873 0.49999920 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 10 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2351 -60053.2212 -60053.2363 0.0118 -3.5956 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2459 -60053.2119 -60053.2270 0.0075 -3.5962 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2270 -60053.2216 -60053.2366 0.0039 -3.5957 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2251 -60053.2218 -60053.2368 0.0023 -3.5956 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2255 -60053.2215 -60053.2365 0.0019 -3.5955 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2245 -60053.2225 -60053.2375 0.0008 -3.5955 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 7 -60053.2245 -60053.2226 -60053.2376 0.0008 -3.5955 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 8 -60053.2245 -60053.2236 -60053.2386 0.0002 -3.5957 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2236 siesta: Atomic forces (eV/Ang): 1 0.000187 0.000271 0.000394 2 -0.056368 -0.033863 0.080289 3 0.135112 -0.016123 -0.016116 4 -0.056360 0.080378 -0.033910 5 -0.034045 0.028481 0.028574 6 -0.008182 -0.000933 0.002656 7 -0.008189 0.002642 -0.000923 8 -0.057726 -0.002638 -0.002706 9 -0.000164 -0.000320 0.000040 10 0.050784 0.042231 -0.129515 11 -0.135247 -0.016157 0.016234 12 -0.056493 -0.080279 0.033834 13 -0.094407 -0.011554 0.005403 14 -0.035783 -0.053711 0.053685 15 -0.076564 -0.041023 0.040970 16 -0.094564 -0.005447 0.011551 17 -0.000062 -0.000407 -0.000407 18 0.056345 -0.033949 -0.080447 19 -0.101899 0.094153 0.094074 20 0.056324 -0.080265 -0.033939 21 0.076401 -0.041090 -0.041033 22 0.094550 -0.005515 -0.011468 23 0.094547 -0.011552 -0.005426 24 0.035749 -0.053693 -0.053723 25 0.000101 0.000223 -0.000025 26 -0.050714 0.042332 0.129602 27 0.101955 0.094227 -0.094118 28 0.056644 0.080174 0.033983 29 0.008123 0.002673 0.000937 30 0.057753 -0.002641 0.002558 31 0.034247 0.028476 -0.028251 32 0.008138 -0.000868 -0.002572 33 -0.000216 0.000102 -0.000356 34 -0.056541 0.033822 -0.080433 35 -0.135224 0.016140 -0.016177 36 0.050776 -0.129573 0.042256 37 -0.094465 0.005442 -0.011521 38 -0.076502 0.040945 -0.040962 39 -0.035750 0.053688 -0.053707 40 -0.094510 0.011504 -0.005464 41 0.000223 0.000014 -0.000031 42 0.050865 -0.042271 0.129586 43 0.134883 0.016138 0.016132 44 0.050860 0.129605 -0.042244 45 -0.057802 0.002678 0.002659 46 -0.008117 -0.002604 0.000956 47 -0.008118 0.000964 -0.002579 48 -0.034191 -0.028290 -0.028216 49 0.000024 0.000038 0.000249 50 0.056508 0.034018 0.080305 51 0.101938 -0.094131 0.094205 52 -0.050764 0.129622 0.042351 53 0.008167 0.000959 0.002696 54 0.034193 -0.028361 0.028473 55 0.057765 0.002572 -0.002648 56 0.008084 -0.002653 -0.000935 57 -0.050810 -0.042274 -0.129556 58 -0.101910 -0.094196 -0.094136 59 -0.050825 -0.129653 -0.042263 60 0.035720 0.053702 0.053707 61 0.094493 0.011451 0.005458 62 0.094540 0.005491 0.011426 63 0.076820 0.040735 0.040678 64 0.000006 0.000015 -0.000004 ---------------------------------------- Tot 0.000313 -0.000129 0.000108 ---------------------------------------- Max 0.135247 Res 0.056185 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.135247 constrained Stress-tensor-Voigt (kbar): 31.61 1.76 1.76 -0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60059.3127 Target enthalpy (eV/cell) -60053.2386 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.776 1.861 -0.039 1.744 1.744 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 6 6.792 1.859 -0.040 1.752 1.747 1.736 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 7 6.792 1.859 -0.040 1.747 1.752 1.736 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 8 6.782 1.859 -0.039 1.753 1.753 1.717 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 13 6.784 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 14 6.766 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.785 1.861 -0.040 1.749 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 16 6.784 1.861 -0.040 1.749 1.748 1.726 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 21 6.785 1.861 -0.040 1.749 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 22 6.784 1.861 -0.040 1.749 1.748 1.726 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 23 6.784 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 24 6.766 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.792 1.859 -0.040 1.747 1.752 1.736 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 30 6.782 1.859 -0.039 1.753 1.753 1.717 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 31 6.776 1.861 -0.039 1.744 1.744 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 32 6.792 1.859 -0.040 1.752 1.747 1.736 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 37 6.784 1.861 -0.040 1.749 1.748 1.726 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 38 6.785 1.861 -0.040 1.749 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 39 6.766 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.784 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 45 6.782 1.859 -0.039 1.753 1.753 1.717 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 46 6.792 1.859 -0.040 1.747 1.752 1.736 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 47 6.792 1.859 -0.040 1.752 1.747 1.736 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 48 6.776 1.861 -0.039 1.744 1.744 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 53 6.792 1.859 -0.040 1.752 1.747 1.736 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 54 6.776 1.861 -0.039 1.744 1.744 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 55 6.782 1.859 -0.039 1.753 1.753 1.717 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 56 6.792 1.859 -0.040 1.747 1.752 1.736 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 60 6.766 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.784 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 62 6.784 1.861 -0.040 1.749 1.748 1.726 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 63 6.785 1.861 -0.040 1.749 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.245 0.466 0.170 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.227 0.227 0.237 2 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.231 0.459 0.173 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.227 0.463 0.170 1.974 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.006 0.223 0.217 0.234 10 11.211 0.435 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.231 0.459 0.173 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.225 0.455 0.175 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.005 0.007 0.005 0.223 0.223 0.230 18 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.206 0.424 0.194 1.974 1.972 1.982 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.229 20 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.215 0.433 0.184 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.224 0.233 26 11.211 0.435 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.206 0.424 0.194 1.974 1.972 1.982 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.229 28 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.227 0.463 0.170 1.975 1.976 1.983 1.974 1.982 0.007 0.006 0.005 0.008 0.005 0.217 0.223 0.234 34 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.231 0.459 0.173 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.211 0.435 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.227 0.456 0.171 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.236 42 11.211 0.435 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.231 0.459 0.173 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.211 0.435 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.216 0.433 0.184 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.225 0.233 50 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.206 0.424 0.194 1.974 1.972 1.982 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.229 52 11.211 0.435 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.211 0.435 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.206 0.424 0.194 1.974 1.972 1.982 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.229 59 11.211 0.435 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.118 0.525 0.030 0.209 0.209 0.223 0.094 0.094 0.093 0.132 0.126 0.123 0.132 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 90 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 0.00000191 0.00000249 0.00000408 2 1 Zn 0.24913230 0.24985491 -0.00248481 2 2 Zn -0.00300629 0.25041614 0.25041630 2 3 Zn 0.24913257 -0.00248377 0.24985521 2 4 Zn 0.12505094 0.12592005 0.12591946 1 5 O 0.37543810 0.37449137 0.12382376 1 6 O 0.37543802 0.12382438 0.37449184 1 7 O 0.12634142 0.37501768 0.37501794 1 8 O -0.00000141 -0.00000328 0.50000041 2 9 Zn 0.25356858 0.25044788 0.49602158 2 10 Zn 0.00300734 0.25041611 0.74958320 2 11 Zn 0.24913213 0.00248183 0.75014488 2 12 Zn 0.12805105 0.12769439 0.62255502 1 13 O 0.38925807 0.38624363 0.61375572 1 14 O 0.37693463 0.12738021 0.87261854 1 15 O 0.12805106 0.37744484 0.87230463 1 16 O 0.49999981 -0.00000462 -0.00000422 2 17 Zn 0.75086706 0.24985504 0.00248567 2 18 Zn 0.49608184 0.24970572 0.24970592 2 19 Zn 0.75086659 0.00248193 0.24985509 2 20 Zn 0.62306483 0.12737919 0.12738001 1 21 O 0.87194934 0.37744454 0.12769499 1 22 O 0.87194925 0.12769430 0.37744385 1 23 O 0.61074232 0.38624352 0.38624361 1 24 O 0.50000069 0.00000228 0.49999939 2 25 Zn 0.74643243 0.25044833 0.50397779 2 26 Zn 0.50391851 0.24970626 0.75029371 2 27 Zn 0.75086983 -0.00247896 0.75014531 2 28 Zn 0.62456263 0.12382513 0.62550736 1 29 O 0.87365926 0.37501852 0.62498222 1 30 O 0.87495125 0.12592011 0.87408226 1 31 O 0.62456152 0.37449201 0.87617657 1 32 O -0.00000206 0.50000128 -0.00000322 2 33 Zn 0.24913181 0.75014494 0.00248483 2 34 Zn 0.00300675 0.74958350 0.25041609 2 35 Zn 0.25356855 0.49602086 0.25044773 2 36 Zn 0.12805061 0.62255484 0.12769502 1 37 O 0.37693462 0.87261906 0.12738101 1 38 O 0.38925807 0.61375525 0.38624368 1 39 O 0.12805105 0.87230484 0.37744436 1 40 O 0.00000232 0.50000010 0.49999935 2 41 Zn 0.25356950 0.74955174 0.50397815 2 42 Zn -0.00300416 0.74958391 0.74958404 2 43 Zn 0.25356982 0.50397837 0.74955191 2 44 Zn 0.12634234 0.62498167 0.62498191 1 45 O 0.37543870 0.87617587 0.62550750 1 46 O 0.37543841 0.62550814 0.87617649 1 47 O 0.12504990 0.87408139 0.87408209 1 48 O 0.50000006 0.50000043 0.00000276 2 49 Zn 0.75086864 0.75014514 -0.00248223 2 50 Zn 0.50391835 0.75029348 0.24970663 2 51 Zn 0.74643218 0.50397857 0.25044838 2 52 Zn 0.62456261 0.62550805 0.12382483 1 53 O 0.87495078 0.87408121 0.12591922 1 54 O 0.87365916 0.62498231 0.37501837 1 55 O 0.62456181 0.87617541 0.37449274 1 56 O 0.74643130 0.74955162 0.49602220 2 57 Zn 0.49608204 0.75029346 0.75029338 2 58 Zn 0.74643066 0.49602149 0.74955169 2 59 Zn 0.61074175 0.61375528 0.61375519 1 60 O 0.87194899 0.87230474 0.62255700 1 61 O 0.87194872 0.62255644 0.87230442 1 62 O 0.62306595 0.87261992 0.87261917 1 63 O 0.50000005 0.49999892 0.49999932 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 11 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2343 -60053.2277 -60053.2427 0.0057 -3.5939 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2368 -60053.2292 -60053.2442 0.0036 -3.5937 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2325 -60053.2299 -60053.2450 0.0019 -3.5938 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2324 -60053.2309 -60053.2460 0.0009 -3.5938 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2323 -60053.2310 -60053.2460 0.0009 -3.5938 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2322 -60053.2317 -60053.2468 0.0004 -3.5938 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2317 siesta: Atomic forces (eV/Ang): 1 0.000147 0.000197 0.000284 2 -0.048519 -0.002096 -0.001856 3 0.029945 -0.000238 -0.000242 4 -0.048517 -0.001793 -0.002128 5 -0.029783 0.009060 0.009121 6 -0.006498 -0.036262 -0.002116 7 -0.006477 -0.002143 -0.036264 8 -0.007889 -0.011589 -0.011557 9 -0.000109 -0.000228 0.000029 10 0.002366 0.008112 -0.048911 11 -0.029979 -0.000262 0.000278 12 -0.048591 0.001803 0.002100 13 -0.035575 -0.006041 -0.022734 14 -0.045949 -0.000760 0.000733 15 -0.053288 -0.031951 0.031927 16 -0.035562 0.022733 0.006010 17 -0.000041 -0.000297 -0.000293 18 0.048483 -0.002154 0.001809 19 -0.011374 0.025943 0.025907 20 0.048468 0.001816 -0.002143 21 0.053147 -0.031988 -0.031950 22 0.035578 0.022748 -0.006018 23 0.035536 -0.006021 0.022731 24 0.045948 -0.000773 -0.000762 25 0.000055 0.000160 -0.000017 26 -0.002345 0.008164 0.048932 27 0.011390 0.025981 -0.025915 28 0.048742 -0.001797 0.002178 29 0.006477 -0.002128 0.036267 30 0.007937 -0.011555 0.011498 31 0.029908 0.009075 -0.008983 32 0.006465 -0.036219 0.002210 33 -0.000156 0.000073 -0.000238 34 -0.048623 0.002082 0.001799 35 -0.029973 0.000248 -0.000252 36 0.002386 -0.048917 0.008119 37 -0.035580 -0.022772 -0.006046 38 -0.053254 0.031928 -0.031937 39 -0.045965 0.000727 -0.000753 40 -0.035521 0.005984 0.022714 41 0.000152 0.000006 -0.000024 42 0.002391 -0.008110 0.048926 43 0.029869 0.000268 0.000252 44 0.002386 0.048934 -0.008092 45 -0.007910 0.011588 0.011542 46 -0.006425 0.002176 0.036218 47 -0.006427 0.036264 0.002202 48 -0.029886 -0.009052 -0.009006 49 0.000015 0.000031 0.000177 50 0.048633 0.002188 -0.001840 51 0.011388 -0.025927 0.025966 52 -0.002381 0.048913 0.008151 53 0.006505 0.036237 -0.002139 54 0.029864 -0.009062 0.009066 55 0.007944 0.011538 -0.011521 56 0.006445 0.002139 -0.036242 57 -0.002361 -0.008119 -0.048915 58 -0.011378 -0.025961 -0.025927 59 -0.002368 -0.048959 -0.008104 60 0.045948 0.000721 0.000733 61 0.035500 0.005989 -0.022704 62 0.035525 -0.022690 0.005974 63 0.053482 0.031806 0.031741 64 0.000009 0.000001 -0.000006 ---------------------------------------- Tot 0.000330 -0.000229 -0.000045 ---------------------------------------- Max 0.053482 Res 0.023613 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.053482 constrained Stress-tensor-Voigt (kbar): 31.81 1.91 1.91 0.00 0.00 0.00 (Free)E + p*V (eV/cell) -60059.4086 Target enthalpy (eV/cell) -60053.2467 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.778 1.861 -0.040 1.745 1.745 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 6 6.793 1.859 -0.040 1.753 1.748 1.737 -0.099 -0.098 -0.098 0.005 0.005 0.008 0.005 0.008 7 6.793 1.859 -0.040 1.748 1.753 1.737 -0.098 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 8 6.783 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 13 6.783 1.861 -0.040 1.748 1.749 1.725 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 14 6.765 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.783 1.861 -0.040 1.749 1.748 1.725 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 21 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.783 1.861 -0.040 1.749 1.748 1.725 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 23 6.783 1.861 -0.040 1.748 1.749 1.725 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 24 6.765 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.793 1.859 -0.040 1.748 1.753 1.737 -0.098 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 30 6.783 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 31 6.778 1.861 -0.040 1.745 1.745 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 32 6.793 1.859 -0.040 1.753 1.748 1.737 -0.099 -0.098 -0.098 0.005 0.005 0.008 0.005 0.008 37 6.783 1.861 -0.040 1.749 1.748 1.725 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 38 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.765 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.783 1.861 -0.040 1.748 1.749 1.725 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 45 6.783 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 46 6.793 1.859 -0.040 1.748 1.753 1.737 -0.098 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 47 6.793 1.859 -0.040 1.753 1.748 1.737 -0.099 -0.098 -0.098 0.005 0.005 0.008 0.005 0.008 48 6.778 1.861 -0.040 1.745 1.745 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 53 6.793 1.859 -0.040 1.753 1.748 1.737 -0.099 -0.098 -0.098 0.005 0.005 0.008 0.005 0.008 54 6.778 1.861 -0.040 1.745 1.745 1.725 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 55 6.783 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 56 6.793 1.859 -0.040 1.748 1.753 1.737 -0.098 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 60 6.765 1.821 -0.024 1.740 1.740 1.729 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.783 1.861 -0.040 1.748 1.749 1.725 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 62 6.783 1.861 -0.040 1.749 1.748 1.725 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 63 6.784 1.861 -0.040 1.748 1.748 1.727 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.243 0.466 0.170 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.226 0.226 0.236 2 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.229 0.456 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.229 0.465 0.170 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.218 0.234 10 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.229 0.456 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.228 0.457 0.173 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.224 0.224 0.230 18 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.229 20 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.213 0.431 0.185 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.233 26 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.229 28 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.229 0.465 0.170 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.218 0.223 0.234 34 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.229 0.456 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.222 0.451 0.173 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.236 42 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.229 0.456 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.213 0.431 0.185 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.233 50 11.227 0.449 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.229 52 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.206 0.423 0.195 1.974 1.972 1.982 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.229 59 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.124 0.528 0.030 0.209 0.209 0.225 0.094 0.094 0.092 0.133 0.126 0.123 0.133 0.126 mulliken: Qtot = 567.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0102 * Maximum dynamic memory allocated = 90 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 0.00000399 0.00000539 0.00000832 2 1 Zn 0.24841572 0.24987050 -0.00288916 2 2 Zn -0.00298972 0.25047989 0.25048000 2 3 Zn 0.24841621 -0.00288761 0.24987055 2 4 Zn 0.12462315 0.12601118 0.12601133 1 5 O 0.37536089 0.37377828 0.12364904 1 6 O 0.37536123 0.12364947 0.37377871 1 7 O 0.12640803 0.37481393 0.37481470 1 8 O -0.00000286 -0.00000670 0.50000083 2 9 Zn 0.25363413 0.25046359 0.49551112 2 10 Zn 0.00299054 0.25047965 0.74951972 2 11 Zn 0.24841484 0.00288551 0.75012930 2 12 Zn 0.12782506 0.12768859 0.62198647 1 13 O 0.38864000 0.38639452 0.61360452 1 14 O 0.37631623 0.12696120 0.87303693 1 15 O 0.12782575 0.37801359 0.87230997 1 16 O 0.49999929 -0.00000915 -0.00000863 2 17 Zn 0.75158295 0.24986998 0.00288997 2 18 Zn 0.49617800 0.24984259 0.24984243 2 19 Zn 0.75158221 0.00288580 0.24987013 2 20 Zn 0.62368154 0.12695987 0.12696122 1 21 O 0.87217499 0.37801362 0.12768950 1 22 O 0.87217432 0.12768871 0.37801245 1 23 O 0.61136049 0.38639411 0.38639436 1 24 O 0.50000136 0.00000459 0.49999908 2 25 Zn 0.74636693 0.25046468 0.50448827 2 26 Zn 0.50382239 0.24984360 0.75015718 2 27 Zn 0.75158926 -0.00288225 0.75013063 2 28 Zn 0.62463964 0.12365062 0.62622057 1 29 O 0.87359335 0.37481528 0.62518496 1 30 O 0.87538087 0.12601152 0.87399216 1 31 O 0.62463823 0.37377946 0.87635250 1 32 O -0.00000419 0.50000237 -0.00000671 2 33 Zn 0.24841416 0.75012913 0.00288892 2 34 Zn 0.00299002 0.74951985 0.25047980 2 35 Zn 0.25363444 0.49551043 0.25046351 2 36 Zn 0.12782463 0.62198548 0.12768919 1 37 O 0.37631648 0.87303759 0.12696224 1 38 O 0.38863977 0.61360393 0.38639451 1 39 O 0.12782621 0.87230991 0.37801282 1 40 O 0.00000447 0.50000017 0.49999895 2 41 Zn 0.25363535 0.74953610 0.50448863 2 42 Zn -0.00298834 0.74952051 0.74952044 2 43 Zn 0.25363561 0.50448893 0.74953652 2 44 Zn 0.12640893 0.62518544 0.62518508 1 45 O 0.37536263 0.87635122 0.62621973 1 46 O 0.37536219 0.62622114 0.87635231 1 47 O 0.12462061 0.87399053 0.87399164 1 48 O 0.50000022 0.50000091 0.00000543 2 49 Zn 0.75158661 0.75013053 -0.00288662 2 50 Zn 0.50382224 0.75015676 0.24984380 2 51 Zn 0.74636637 0.50448871 0.25046449 2 52 Zn 0.62463986 0.62622082 0.12365013 1 53 O 0.87537979 0.87399015 0.12601047 1 54 O 0.87359333 0.62518560 0.37481559 1 55 O 0.62463832 0.87635027 0.37378001 1 56 O 0.74636584 0.74953580 0.49551179 2 57 Zn 0.49617830 0.75015639 0.75015660 2 58 Zn 0.74636511 0.49551057 0.74953608 2 59 Zn 0.61135986 0.61360383 0.61360406 1 60 O 0.87217360 0.87230991 0.62198896 1 61 O 0.87217350 0.62198855 0.87230934 1 62 O 0.62368648 0.87303742 0.87303572 1 63 O 0.50000021 0.49999883 0.49999918 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 12 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2426 -60053.2339 -60053.2490 0.0063 -3.5926 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2511 -60053.2335 -60053.2489 0.0081 -3.5958 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2398 -60053.2360 -60053.2510 0.0023 -3.5935 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2396 -60053.2369 -60053.2521 0.0018 -3.5932 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2396 -60053.2378 -60053.2531 0.0010 -3.5930 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2397 -60053.2392 -60053.2544 0.0003 -3.5931 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2392 siesta: Atomic forces (eV/Ang): 1 0.000355 0.000429 0.000681 2 -0.076065 -0.017497 0.012287 3 0.003551 -0.000699 -0.000690 4 -0.076025 0.012298 -0.017480 5 -0.024588 0.003644 0.003624 6 0.002648 0.023196 -0.019578 7 0.002630 -0.019577 0.023212 8 -0.036715 0.018064 0.018009 9 -0.000228 -0.000469 0.000029 10 -0.006295 -0.014640 -0.002844 11 -0.003577 -0.000746 0.000715 12 -0.076255 -0.012319 0.017464 13 -0.015414 0.028844 -0.002325 14 0.019623 -0.003576 0.003551 15 -0.016516 0.026534 -0.026530 16 -0.015351 0.002289 -0.028907 17 -0.000046 -0.000804 -0.000790 18 0.076028 -0.017529 -0.012289 19 0.033483 -0.025785 -0.025770 20 0.076027 -0.012231 -0.017515 21 0.016438 0.026380 0.026393 22 0.015375 0.002234 0.028859 23 0.015394 0.028830 0.002234 24 -0.019653 -0.003558 -0.003572 25 0.000141 0.000342 -0.000026 26 0.006349 -0.014613 0.002881 27 -0.033429 -0.025689 0.025737 28 0.075931 0.011777 0.017197 29 -0.002586 -0.019586 -0.023104 30 0.036786 0.018156 -0.018033 31 0.024800 0.003514 -0.003389 32 -0.002701 0.023235 0.019623 33 -0.000344 0.000154 -0.000516 34 -0.076223 0.017552 -0.012319 35 -0.003567 0.000678 -0.000775 36 -0.006342 -0.002868 -0.014612 37 -0.015403 -0.002332 0.028889 38 -0.016520 -0.026598 0.026526 39 0.019660 0.003537 -0.003582 40 -0.015387 -0.028896 0.002231 41 0.000343 0.000005 -0.000059 42 -0.006205 0.014606 0.002912 43 0.003674 0.000773 0.000766 44 -0.006227 0.002937 0.014594 45 -0.036724 -0.018035 -0.017988 46 0.002727 0.019643 -0.023142 47 0.002701 -0.023185 0.019639 48 -0.024798 -0.003460 -0.003477 49 0.000025 0.000070 0.000399 50 0.076207 0.017533 0.012364 51 -0.033422 0.025674 -0.025672 52 0.006354 0.002923 -0.014549 53 -0.002627 -0.023051 -0.019567 54 0.024747 -0.003431 0.003556 55 0.036775 -0.018087 0.018111 56 -0.002679 0.019612 0.023225 57 0.006223 0.014541 -0.002931 58 0.033454 0.025705 0.025654 59 0.006248 -0.002951 0.014528 60 -0.019652 0.003535 0.003546 61 0.015362 -0.029009 -0.002227 62 0.015326 -0.002192 -0.029040 63 0.016660 -0.026647 -0.026708 64 -0.000004 -0.000019 -0.000026 ---------------------------------------- Tot 0.000478 -0.000837 -0.000599 ---------------------------------------- Max 0.076255 Res 0.022459 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.076255 constrained Stress-tensor-Voigt (kbar): 31.59 1.76 1.76 -0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60059.3250 Target enthalpy (eV/cell) -60053.2545 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.779 1.861 -0.040 1.745 1.745 1.726 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 6 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.098 0.005 0.005 0.008 0.005 0.008 7 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 8 6.784 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 13 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 14 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.783 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 21 6.783 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 23 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 24 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 30 6.784 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 31 6.779 1.861 -0.040 1.745 1.745 1.726 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 32 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.098 0.005 0.005 0.008 0.005 0.008 37 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 38 6.783 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 45 6.784 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 46 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 47 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.098 0.005 0.005 0.008 0.005 0.008 48 6.779 1.861 -0.040 1.745 1.745 1.726 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 53 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.098 0.005 0.005 0.008 0.005 0.008 54 6.779 1.861 -0.040 1.745 1.745 1.726 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 55 6.784 1.859 -0.039 1.753 1.753 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 56 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.098 0.005 0.005 0.008 0.005 0.008 60 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 62 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 63 6.783 1.861 -0.040 1.749 1.749 1.726 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.242 0.464 0.171 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.227 0.227 0.236 2 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.229 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.226 0.459 0.172 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.218 0.234 10 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.229 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.225 0.455 0.174 1.974 1.975 1.983 1.974 1.983 0.007 0.006 0.005 0.007 0.005 0.223 0.223 0.230 18 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.207 0.426 0.194 1.974 1.972 1.982 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.230 20 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.216 0.435 0.183 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.223 0.233 26 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.207 0.426 0.194 1.974 1.972 1.982 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.230 28 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.226 0.459 0.172 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.218 0.223 0.234 34 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.229 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.224 0.454 0.172 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 42 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.229 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.216 0.435 0.183 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.224 0.233 50 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.207 0.426 0.194 1.974 1.972 1.982 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.230 52 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.207 0.426 0.194 1.974 1.972 1.982 1.974 1.980 0.007 0.007 0.005 0.007 0.006 0.222 0.222 0.230 59 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.130 0.532 0.030 0.210 0.210 0.224 0.094 0.094 0.093 0.133 0.126 0.123 0.133 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 90 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 0.00000733 0.00001004 0.00001510 2 1 Zn 0.24726919 0.24989544 -0.00353610 2 2 Zn -0.00296322 0.25058189 0.25058191 2 3 Zn 0.24727003 -0.00353374 0.24989510 2 4 Zn 0.12393868 0.12615699 0.12615832 1 5 O 0.37523735 0.37263733 0.12336950 1 6 O 0.37523836 0.12336961 0.37263771 1 7 O 0.12651461 0.37448792 0.37448951 1 8 O -0.00000519 -0.00001217 0.50000150 2 9 Zn 0.25373900 0.25048872 0.49469440 2 10 Zn 0.00296365 0.25058132 0.74941814 2 11 Zn 0.24726718 0.00353141 0.75010437 2 12 Zn 0.12746346 0.12767931 0.62107679 1 13 O 0.38765109 0.38663596 0.61336261 1 14 O 0.37532677 0.12629079 0.87370636 1 15 O 0.12746525 0.37892360 0.87231851 1 16 O 0.49999846 -0.00001640 -0.00001568 2 17 Zn 0.75272839 0.24989388 0.00353684 2 18 Zn 0.49633186 0.25006158 0.25006085 2 19 Zn 0.75272720 0.00353199 0.24989420 2 20 Zn 0.62466827 0.12628897 0.12629115 1 21 O 0.87253603 0.37892415 0.12768071 1 22 O 0.87253443 0.12767977 0.37892221 1 23 O 0.61234955 0.38663505 0.38663555 1 24 O 0.50000243 0.00000829 0.49999859 2 25 Zn 0.74626214 0.25049083 0.50530504 2 26 Zn 0.50366861 0.25006335 0.74993872 2 27 Zn 0.75274034 -0.00352752 0.75010713 2 28 Zn 0.62476287 0.12337139 0.62736171 1 29 O 0.87348790 0.37449010 0.62550933 1 30 O 0.87606825 0.12615779 0.87384799 1 31 O 0.62476097 0.37263939 0.87663399 1 32 O -0.00000760 0.50000412 -0.00001228 2 33 Zn 0.24726592 0.75010383 0.00353546 2 34 Zn 0.00296325 0.74941800 0.25058174 2 35 Zn 0.25373987 0.49469375 0.25048876 2 36 Zn 0.12746305 0.62107449 0.12767986 1 37 O 0.37532746 0.87370725 0.12629221 1 38 O 0.38765048 0.61336183 0.38663584 1 39 O 0.12746646 0.87231801 0.37892237 1 40 O 0.00000790 0.50000029 0.49999832 2 41 Zn 0.25374073 0.74951107 0.50530540 2 42 Zn -0.00296302 0.74941909 0.74941869 2 43 Zn 0.25374087 0.50530583 0.74951188 2 44 Zn 0.12651547 0.62551146 0.62551015 1 45 O 0.37524091 0.87663178 0.62735930 1 46 O 0.37524023 0.62736194 0.87663364 1 47 O 0.12393374 0.87384516 0.87384693 1 48 O 0.50000049 0.50000168 0.00000969 2 49 Zn 0.75273537 0.75010715 -0.00353363 2 50 Zn 0.50366845 0.74993801 0.25006327 2 51 Zn 0.74626106 0.50530495 0.25049026 2 52 Zn 0.62476345 0.62736125 0.12337061 1 53 O 0.87606620 0.87384445 0.12615646 1 54 O 0.87348801 0.62551085 0.37449114 1 55 O 0.62476076 0.87663004 0.37263964 1 56 O 0.74626109 0.74951049 0.49469512 2 57 Zn 0.49633231 0.74993707 0.74993774 2 58 Zn 0.74626022 0.49469309 0.74951112 2 59 Zn 0.61234884 0.61336150 0.61336225 1 60 O 0.87253297 0.87231817 0.62108010 1 61 O 0.87253316 0.62107992 0.87231720 1 62 O 0.62467933 0.87370543 0.87370221 1 63 O 0.50000047 0.49999869 0.49999896 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 13 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2352 -60053.2236 -60053.2389 0.0162 -3.5928 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2564 -60053.2121 -60053.2277 0.0135 -3.5969 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2283 -60053.2238 -60053.2389 0.0084 -3.5937 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2269 -60053.2241 -60053.2395 0.0069 -3.5933 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2273 -60053.2235 -60053.2389 0.0016 -3.5926 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2265 -60053.2247 -60053.2402 0.0005 -3.5930 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2247 siesta: Atomic forces (eV/Ang): 1 0.000962 0.001124 0.001791 2 -0.064013 -0.028764 0.046161 3 -0.038289 -0.000695 -0.000665 4 -0.063954 0.046077 -0.028652 5 -0.012838 -0.005191 -0.005357 6 0.016574 0.129443 -0.040030 7 0.016536 -0.039962 0.129475 8 -0.084131 0.064001 0.063843 9 -0.000472 -0.000996 0.000046 10 -0.014807 -0.057984 0.082832 11 0.038211 -0.000771 0.000634 12 -0.064198 -0.046119 0.028674 13 0.015098 0.083996 0.032563 14 0.125830 -0.012630 0.012652 15 0.033974 0.115374 -0.115403 16 0.015163 -0.032798 -0.084216 17 -0.000145 -0.002455 -0.002398 18 0.064091 -0.028714 -0.046088 19 0.085535 -0.111987 -0.111904 20 0.064278 -0.045830 -0.028373 21 -0.034137 0.115053 0.114956 22 -0.015209 -0.032834 0.084055 23 -0.015122 0.083992 -0.032802 24 -0.125899 -0.012575 -0.012622 25 0.000284 0.000696 -0.000051 26 0.014818 -0.057960 -0.082715 27 -0.085514 -0.111858 0.111841 28 0.063407 0.045886 0.028037 29 -0.016354 -0.040083 -0.129251 30 0.084476 0.064152 -0.063891 31 0.013147 -0.005605 0.005804 32 -0.016642 0.129368 0.040089 33 -0.000792 0.000356 -0.001153 34 -0.064201 0.028778 -0.046191 35 0.038224 0.000611 -0.000844 36 -0.014969 0.082815 -0.057862 37 0.014983 0.032633 0.084140 38 0.033935 -0.115501 0.115306 39 0.125941 0.012662 -0.012613 40 0.015151 -0.084138 -0.032862 41 0.000683 -0.000001 -0.000122 42 -0.014618 0.057865 -0.082699 43 -0.037901 0.000840 0.000839 44 -0.014676 -0.082668 0.057780 45 -0.084239 -0.063937 -0.063777 46 0.016596 0.040025 -0.129240 47 0.016618 -0.129346 0.040131 48 -0.013205 0.005697 0.005669 49 0.000047 0.000133 0.000825 50 0.064066 0.028605 0.046342 51 -0.085563 0.111797 -0.111868 52 0.014972 -0.082646 -0.057804 53 -0.016432 -0.129096 -0.040043 54 0.013093 0.005753 -0.005556 55 0.084378 -0.064072 0.064007 56 -0.016561 0.040089 0.129507 57 0.014602 0.057723 0.082615 58 0.085484 0.111765 0.111592 59 0.014678 0.082681 0.057671 60 -0.125842 0.012631 0.012626 61 -0.015196 -0.084372 0.032759 62 -0.015343 0.032817 -0.084430 63 -0.033876 -0.115451 -0.115428 64 -0.000028 -0.000059 -0.000054 ---------------------------------------- Tot 0.000670 -0.001658 -0.001700 ---------------------------------------- Max 0.129507 Res 0.061593 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.129507 constrained Stress-tensor-Voigt (kbar): 31.65 1.72 1.72 -0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60059.3084 Target enthalpy (eV/cell) -60053.2402 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.780 1.861 -0.040 1.744 1.744 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 6 6.791 1.859 -0.040 1.754 1.746 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 7 6.791 1.859 -0.040 1.746 1.754 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 8 6.786 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 13 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 14 6.762 1.822 -0.024 1.737 1.737 1.727 -0.088 -0.088 -0.088 0.005 0.005 0.005 0.005 0.006 15 6.782 1.861 -0.040 1.749 1.749 1.724 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 21 6.782 1.861 -0.040 1.749 1.749 1.724 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 23 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 24 6.762 1.822 -0.024 1.737 1.737 1.727 -0.088 -0.088 -0.088 0.005 0.005 0.005 0.005 0.006 29 6.791 1.859 -0.040 1.746 1.754 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 30 6.786 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 31 6.780 1.861 -0.040 1.744 1.744 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 32 6.791 1.859 -0.040 1.754 1.746 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 37 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 38 6.782 1.861 -0.040 1.749 1.749 1.724 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.762 1.822 -0.024 1.737 1.737 1.727 -0.088 -0.088 -0.088 0.005 0.005 0.005 0.005 0.006 40 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 45 6.786 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 46 6.791 1.859 -0.040 1.746 1.754 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 47 6.791 1.859 -0.040 1.754 1.746 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 48 6.780 1.861 -0.040 1.744 1.744 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 53 6.791 1.859 -0.040 1.754 1.746 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 54 6.780 1.861 -0.040 1.744 1.744 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 55 6.786 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 56 6.791 1.859 -0.040 1.746 1.754 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 60 6.762 1.822 -0.024 1.737 1.737 1.727 -0.088 -0.088 -0.088 0.005 0.005 0.005 0.005 0.006 61 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 62 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 63 6.782 1.861 -0.040 1.749 1.749 1.724 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.242 0.460 0.172 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.228 0.228 0.236 2 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.229 0.454 0.175 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.221 0.450 0.177 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.218 0.234 10 11.212 0.435 0.189 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.229 0.454 0.175 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.221 0.452 0.175 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.222 0.222 0.230 18 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.210 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 20 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.220 0.443 0.179 1.975 1.975 1.983 1.974 1.983 0.007 0.006 0.005 0.007 0.005 0.224 0.223 0.233 26 11.212 0.435 0.189 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.210 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 28 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.221 0.450 0.177 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.218 0.224 0.234 34 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.229 0.454 0.175 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.212 0.435 0.189 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.225 0.458 0.171 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.235 42 11.212 0.435 0.189 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.229 0.454 0.175 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.212 0.435 0.189 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.220 0.443 0.179 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.224 0.233 50 11.226 0.447 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.210 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 52 11.212 0.435 0.189 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.212 0.435 0.189 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.210 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 59 11.212 0.435 0.189 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.139 0.537 0.030 0.212 0.212 0.224 0.093 0.093 0.095 0.134 0.126 0.123 0.134 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 91 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 0.00000437 0.00000592 0.00000909 2 1 Zn 0.24828591 0.24987332 -0.00296240 2 2 Zn -0.00298672 0.25049144 0.25049154 2 3 Zn 0.24828644 -0.00296076 0.24987333 2 4 Zn 0.12454565 0.12602769 0.12602797 1 5 O 0.37534690 0.37364910 0.12361739 1 6 O 0.37534732 0.12361778 0.37364953 1 7 O 0.12642010 0.37477702 0.37477788 1 8 O -0.00000313 -0.00000732 0.50000091 2 9 Zn 0.25364600 0.25046644 0.49541866 2 10 Zn 0.00298749 0.25049116 0.74950822 2 11 Zn 0.24828491 0.00295864 0.75012647 2 12 Zn 0.12778412 0.12768754 0.62188348 1 13 O 0.38852804 0.38642186 0.61357713 1 14 O 0.37620420 0.12688530 0.87311272 1 15 O 0.12778494 0.37811662 0.87231093 1 16 O 0.49999920 -0.00000997 -0.00000943 2 17 Zn 0.75171263 0.24987269 0.00296321 2 18 Zn 0.49619542 0.24986738 0.24986716 2 19 Zn 0.75171184 0.00295896 0.24987286 2 20 Zn 0.62379325 0.12688391 0.12688536 1 21 O 0.87221587 0.37811671 0.12768850 1 22 O 0.87221509 0.12768770 0.37811545 1 23 O 0.61147247 0.38642139 0.38642166 1 24 O 0.50000148 0.00000501 0.49999902 2 25 Zn 0.74635507 0.25046764 0.50458074 2 26 Zn 0.50380498 0.24986848 0.75013245 2 27 Zn 0.75171958 -0.00295531 0.75012797 2 28 Zn 0.62465359 0.12361900 0.62634977 1 29 O 0.87358141 0.37477846 0.62522168 1 30 O 0.87545869 0.12602808 0.87397584 1 31 O 0.62465213 0.37365039 0.87638437 1 32 O -0.00000458 0.50000257 -0.00000734 2 33 Zn 0.24828416 0.75012626 0.00296212 2 34 Zn 0.00298699 0.74950832 0.25049134 2 35 Zn 0.25364638 0.49541797 0.25046637 2 36 Zn 0.12778369 0.62188234 0.12768813 1 37 O 0.37620451 0.87311341 0.12688638 1 38 O 0.38852776 0.61357652 0.38642184 1 39 O 0.12778548 0.87231082 0.37811580 1 40 O 0.00000486 0.50000019 0.49999888 2 41 Zn 0.25364728 0.74953326 0.50458110 2 42 Zn -0.00298547 0.74950903 0.74950892 2 43 Zn 0.25364753 0.50458142 0.74953373 2 44 Zn 0.12642099 0.62522235 0.62522188 1 45 O 0.37534885 0.87638298 0.62634875 1 46 O 0.37534838 0.62635030 0.87638416 1 47 O 0.12454284 0.87397407 0.87397526 1 48 O 0.50000025 0.50000100 0.00000591 2 49 Zn 0.75171667 0.75012788 -0.00295987 2 50 Zn 0.50380482 0.75013200 0.24986865 2 51 Zn 0.74635444 0.50458113 0.25046740 2 52 Zn 0.62465385 0.62634994 0.12361849 1 53 O 0.87545750 0.87397365 0.12602700 1 54 O 0.87358141 0.62522242 0.37477885 1 55 O 0.62465219 0.87638194 0.37365090 1 56 O 0.74635398 0.74953293 0.49541933 2 57 Zn 0.49619573 0.75013156 0.75013182 2 58 Zn 0.74635323 0.49541802 0.74953326 2 59 Zn 0.61147183 0.61357639 0.61357668 1 60 O 0.87221429 0.87231084 0.62188606 1 61 O 0.87221422 0.62188568 0.87231023 1 62 O 0.62379889 0.87311305 0.87311118 1 63 O 0.50000024 0.49999881 0.49999916 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 14 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2472 -60053.2331 -60053.2486 0.0183 -3.5943 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2633 -60053.2281 -60053.2432 0.0113 -3.5918 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2440 -60053.2344 -60053.2500 0.0070 -3.5921 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2411 -60053.2355 -60053.2509 0.0026 -3.5929 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2409 -60053.2357 -60053.2510 0.0019 -3.5934 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2397 -60053.2370 -60053.2523 0.0004 -3.5931 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2371 siesta: Atomic forces (eV/Ang): 1 0.000401 0.000472 0.000750 2 -0.072141 -0.021045 0.020144 3 -0.001784 0.001098 0.001107 4 -0.072099 0.020166 -0.021014 5 -0.025632 0.001133 0.001096 6 0.000583 0.037209 -0.023169 7 0.000586 -0.023191 0.037218 8 -0.046442 0.022128 0.022048 9 -0.000241 -0.000494 0.000027 10 -0.009697 -0.019940 0.008258 11 0.001741 0.001050 -0.001099 12 -0.072169 -0.020016 0.020968 13 -0.014403 0.035306 0.005745 14 0.036609 -0.006661 0.006650 15 -0.009654 0.039041 -0.039054 16 -0.014350 -0.005857 -0.035405 17 -0.000045 -0.000904 -0.000891 18 0.072107 -0.021060 -0.020136 19 0.042311 -0.037069 -0.037045 20 0.072083 -0.020154 -0.021113 21 0.009551 0.038866 0.038845 22 0.014319 -0.005876 0.035345 23 0.014349 0.035322 -0.005860 24 -0.036625 -0.006626 -0.006660 25 0.000149 0.000365 -0.000032 26 0.009718 -0.019898 -0.008190 27 -0.042312 -0.037031 0.037065 28 0.072198 0.019990 0.020948 29 -0.000499 -0.023205 -0.037090 30 0.046523 0.022186 -0.022067 31 0.025864 0.000931 -0.000817 32 -0.000632 0.037253 0.023217 33 -0.000373 0.000166 -0.000547 34 -0.072224 0.021338 -0.020300 35 0.001744 -0.001127 0.001016 36 -0.009751 0.008239 -0.019896 37 -0.014400 0.005773 0.035367 38 -0.009656 -0.039124 0.039006 39 0.036668 0.006642 -0.006667 40 -0.014351 -0.035400 -0.005898 41 0.000372 -0.000000 -0.000067 42 -0.009569 0.019897 -0.008204 43 -0.001631 -0.001017 -0.001021 44 -0.009599 -0.008175 0.019877 45 -0.046490 -0.022074 -0.022012 46 0.000665 0.023268 -0.037151 47 0.000644 -0.037226 0.023216 48 -0.025855 -0.000903 -0.000907 49 0.000028 0.000072 0.000427 50 0.072177 0.020951 0.020040 51 -0.042334 0.037033 -0.037043 52 0.009771 -0.008171 -0.019834 53 -0.000532 -0.037038 -0.023170 54 0.025808 -0.000873 0.000962 55 0.046483 -0.022147 0.022126 56 -0.000625 0.023245 0.037239 57 0.009603 0.019813 0.008162 58 0.042313 0.036995 0.036933 59 0.009634 0.008155 0.019806 60 -0.036634 0.006654 0.006642 61 0.014330 -0.035510 0.005861 62 0.014276 0.005894 -0.035555 63 0.009778 -0.039137 -0.039159 64 -0.000008 -0.000028 -0.000030 ---------------------------------------- Tot 0.000631 -0.000326 -0.000993 ---------------------------------------- Max 0.072224 Res 0.026205 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.072224 constrained Stress-tensor-Voigt (kbar): 31.78 1.88 1.88 0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60059.3978 Target enthalpy (eV/cell) -60053.2523 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.779 1.861 -0.040 1.745 1.745 1.727 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 6 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 7 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 8 6.784 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 13 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 14 6.764 1.822 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.783 1.861 -0.040 1.748 1.748 1.726 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 21 6.783 1.861 -0.040 1.748 1.748 1.726 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 23 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 24 6.764 1.822 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 30 6.784 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 31 6.779 1.861 -0.040 1.745 1.745 1.727 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 32 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 37 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 38 6.783 1.861 -0.040 1.748 1.748 1.726 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.764 1.822 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 45 6.784 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 46 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 47 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 48 6.779 1.861 -0.040 1.745 1.745 1.727 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 53 6.792 1.859 -0.040 1.753 1.747 1.736 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 54 6.779 1.861 -0.040 1.745 1.745 1.727 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 55 6.784 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 56 6.792 1.859 -0.040 1.747 1.753 1.736 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 60 6.764 1.822 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.783 1.861 -0.040 1.748 1.749 1.726 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 62 6.783 1.861 -0.040 1.749 1.748 1.726 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 63 6.783 1.861 -0.040 1.748 1.748 1.726 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.242 0.463 0.171 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.227 0.227 0.236 2 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.228 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.225 0.458 0.173 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.218 0.234 10 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.228 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.224 0.455 0.174 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.230 18 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 20 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.216 0.437 0.182 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.224 0.223 0.233 26 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 28 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.225 0.458 0.173 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.218 0.224 0.234 34 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.228 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.223 0.454 0.172 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 42 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.228 0.455 0.174 1.975 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.216 0.437 0.182 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.224 0.233 50 11.226 0.448 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 52 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.208 0.427 0.193 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 59 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.131 0.532 0.030 0.211 0.211 0.224 0.094 0.094 0.093 0.133 0.126 0.123 0.133 0.126 mulliken: Qtot = 567.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0121 * Maximum dynamic memory allocated = 92 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 0.00000984 0.00001308 0.00002010 2 1 Zn 0.24696679 0.24969632 -0.00317507 2 2 Zn -0.00298571 0.25056402 0.25056414 2 3 Zn 0.24696789 -0.00317273 0.24969638 2 4 Zn 0.12390704 0.12612746 0.12612812 1 5 O 0.37527612 0.37328942 0.12323426 1 6 O 0.37527697 0.12323427 0.37328989 1 7 O 0.12608887 0.37477928 0.37477991 1 8 O -0.00000661 -0.00001519 0.50000157 2 9 Zn 0.25362751 0.25029966 0.49499327 2 10 Zn 0.00298587 0.25056310 0.74943588 2 11 Zn 0.24696485 0.00317183 0.75030278 2 12 Zn 0.12743938 0.12800444 0.62137813 1 13 O 0.38823423 0.38650905 0.61348954 1 14 O 0.37551500 0.12683091 0.87316640 1 15 O 0.12744133 0.37862115 0.87199268 1 16 O 0.49999830 -0.00002267 -0.00002189 2 17 Zn 0.75303080 0.24969492 0.00317591 2 18 Zn 0.49665108 0.24966297 0.24966262 2 19 Zn 0.75302953 0.00317107 0.24969470 2 20 Zn 0.62447991 0.12682761 0.12682938 1 21 O 0.87255954 0.37862139 0.12800606 1 22 O 0.87255845 0.12800496 0.37861980 1 23 O 0.61176624 0.38650860 0.38650872 1 24 O 0.50000342 0.00001062 0.49999842 2 25 Zn 0.74637379 0.25030186 0.50500678 2 26 Zn 0.50334936 0.24966489 0.75033715 2 27 Zn 0.75304198 -0.00316835 0.75030496 2 28 Zn 0.62472490 0.12323575 0.62671065 1 29 O 0.87391403 0.37478177 0.62521897 1 30 O 0.87610107 0.12612629 0.87387996 1 31 O 0.62472200 0.37329164 0.87676913 1 32 O -0.00000986 0.50000516 -0.00001575 2 33 Zn 0.24696328 0.75030572 0.00317312 2 34 Zn 0.00298547 0.74943556 0.25056313 2 35 Zn 0.25362777 0.49499244 0.25030007 2 36 Zn 0.12743899 0.62137644 0.12800557 1 37 O 0.37551556 0.87316658 0.12683190 1 38 O 0.38823422 0.61348874 0.38650891 1 39 O 0.12744232 0.87199234 0.37861967 1 40 O 0.00001013 0.50000026 0.49999788 2 41 Zn 0.25363019 0.74969971 0.50500700 2 42 Zn -0.00298388 0.74943754 0.74943719 2 43 Zn 0.25363011 0.50500767 0.74970024 2 44 Zn 0.12608933 0.62522058 0.62522010 1 45 O 0.37527989 0.87676763 0.62670812 1 46 O 0.37527909 0.62670973 0.87676880 1 47 O 0.12390086 0.87387668 0.87387824 1 48 O 0.50000066 0.50000212 0.00001243 2 49 Zn 0.75303746 0.75030498 -0.00317353 2 50 Zn 0.50334901 0.75033623 0.24966477 2 51 Zn 0.74637331 0.50500700 0.25030199 2 52 Zn 0.62472510 0.62671087 0.12323536 1 53 O 0.87609882 0.87387633 0.12612531 1 54 O 0.87391376 0.62521952 0.37478206 1 55 O 0.62472192 0.87676590 0.37329185 1 56 O 0.74637175 0.74969845 0.49499310 2 57 Zn 0.49665151 0.75033509 0.75033507 2 58 Zn 0.74637118 0.49499122 0.74969891 2 59 Zn 0.61176547 0.61348859 0.61348909 1 60 O 0.87255703 0.87199146 0.62138228 1 61 O 0.87255668 0.62138233 0.87199018 1 62 O 0.62449123 0.87316509 0.87316209 1 63 O 0.50000033 0.49999847 0.49999875 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 15 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2475 -60053.2335 -60053.2487 0.0044 -3.5942 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2517 -60053.2418 -60053.2567 0.0062 -3.5942 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2457 -60053.2388 -60053.2543 0.0023 -3.5940 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2452 -60053.2419 -60053.2571 0.0011 -3.5939 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2452 -60053.2430 -60053.2582 0.0011 -3.5938 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2451 -60053.2446 -60053.2597 0.0003 -3.5939 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2445 siesta: Atomic forces (eV/Ang): 1 0.001555 0.001972 0.002920 2 -0.010924 0.031204 0.015205 3 -0.018514 0.022494 0.022484 4 -0.010906 0.015144 0.031224 5 -0.027506 -0.009857 -0.009897 6 -0.012203 0.027175 -0.015301 7 -0.012233 -0.015238 0.027187 8 -0.012881 0.016578 0.016598 9 -0.000733 -0.001521 0.000070 10 0.012764 0.001649 0.032705 11 0.018346 0.022312 -0.022458 12 -0.011207 -0.015324 -0.031127 13 0.001383 0.018963 0.022696 14 0.053637 -0.013768 0.013747 15 -0.019935 0.025496 -0.025583 16 0.001546 -0.022861 -0.019211 17 -0.000471 -0.004651 -0.004761 18 0.011025 0.031036 -0.015181 19 -0.028828 -0.020150 -0.020138 20 0.011109 -0.015076 0.031108 21 0.019534 0.025238 0.025201 22 -0.001508 -0.022897 0.019005 23 -0.001473 0.018957 -0.022913 24 -0.053659 -0.013743 -0.013748 25 0.000382 0.000901 -0.000060 26 -0.012715 0.001912 -0.032850 27 0.028966 -0.019914 0.020038 28 0.010886 0.015303 -0.031420 29 0.012403 -0.015259 -0.026968 30 0.013120 0.016750 -0.016690 31 0.028008 -0.010274 0.010442 32 0.012057 0.027249 0.015392 33 -0.001264 0.000580 -0.001854 34 -0.011168 -0.031521 -0.015231 35 0.018370 -0.022519 0.022294 36 0.012679 0.032712 0.001627 37 0.001413 0.022763 0.018926 38 -0.019938 -0.025579 0.025496 39 0.053668 0.013758 -0.013732 40 0.001559 -0.019205 -0.022938 41 0.000892 0.000010 -0.000145 42 0.012915 -0.001675 -0.032627 43 -0.018141 -0.022310 -0.022336 44 0.012888 -0.032647 -0.001683 45 -0.012930 -0.016572 -0.016551 46 -0.012085 0.015429 -0.027127 47 -0.012116 -0.027124 0.015425 48 -0.028125 0.010565 0.010334 49 0.000071 0.000190 0.001101 50 0.011115 -0.031069 0.015547 51 0.028915 0.020012 -0.019904 52 -0.012659 -0.032844 0.001918 53 0.012390 -0.026933 -0.015245 54 0.027908 0.010351 -0.010181 55 0.013059 -0.016677 0.016718 56 0.012139 0.015346 0.027207 57 -0.012954 -0.001774 0.032561 58 -0.028995 0.019814 0.019796 59 -0.012940 0.032605 -0.001819 60 -0.053645 0.013733 0.013747 61 -0.001645 -0.019352 0.022997 62 -0.001731 0.023079 -0.019486 63 0.020002 -0.025696 -0.025685 64 -0.000015 -0.000051 -0.000019 ---------------------------------------- Tot 0.000653 -0.002798 -0.003153 ---------------------------------------- Max 0.053668 Res 0.019795 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.053668 constrained Stress-tensor-Voigt (kbar): 31.73 1.96 1.96 -0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60059.4243 Target enthalpy (eV/cell) -60053.2596 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 6 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 7 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 8 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 13 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 14 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 21 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 23 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 24 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 30 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 31 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 32 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 37 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 38 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 45 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 46 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 47 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 48 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 53 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 54 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 55 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 56 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 60 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 62 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 63 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.241 0.459 0.173 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.227 0.227 0.236 2 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.223 0.454 0.175 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.218 0.234 10 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.226 0.459 0.172 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.005 0.007 0.005 0.222 0.222 0.230 18 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 20 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.216 0.437 0.182 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.224 0.223 0.233 26 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 28 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.223 0.454 0.175 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.218 0.224 0.234 34 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.221 0.451 0.174 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.235 42 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.216 0.437 0.182 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.224 0.233 50 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 52 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 59 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.132 0.533 0.030 0.211 0.211 0.224 0.094 0.094 0.094 0.133 0.126 0.123 0.133 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 92 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 0.00000945 0.00001257 0.00001932 2 1 Zn 0.24706041 0.24970888 -0.00315998 2 2 Zn -0.00298578 0.25055887 0.25055899 2 3 Zn 0.24706147 -0.00315769 0.24970894 2 4 Zn 0.12395236 0.12612037 0.12612102 1 5 O 0.37528115 0.37331494 0.12326146 1 6 O 0.37528197 0.12326149 0.37331542 1 7 O 0.12611238 0.37477912 0.37477977 1 8 O -0.00000636 -0.00001463 0.50000152 2 9 Zn 0.25362882 0.25031150 0.49502346 2 10 Zn 0.00298599 0.25055800 0.74944101 2 11 Zn 0.24705854 0.00315670 0.75029026 2 12 Zn 0.12746385 0.12798195 0.62141399 1 13 O 0.38825508 0.38650286 0.61349576 1 14 O 0.37556392 0.12683477 0.87316259 1 15 O 0.12746572 0.37858534 0.87201526 1 16 O 0.49999837 -0.00002177 -0.00002101 2 17 Zn 0.75293725 0.24970753 0.00316081 2 18 Zn 0.49661874 0.24967748 0.24967714 2 19 Zn 0.75293601 0.00315602 0.24970735 2 20 Zn 0.62443118 0.12683161 0.12683336 1 21 O 0.87253515 0.37858557 0.12798353 1 22 O 0.87253408 0.12798244 0.37858400 1 23 O 0.61174539 0.38650241 0.38650254 1 24 O 0.50000328 0.00001022 0.49999847 2 25 Zn 0.74637246 0.25031363 0.50497654 2 26 Zn 0.50338170 0.24967934 0.75032262 2 27 Zn 0.75294813 -0.00315323 0.75029240 2 28 Zn 0.62471984 0.12326295 0.62668504 1 29 O 0.87389042 0.37478154 0.62521916 1 30 O 0.87605548 0.12611932 0.87388677 1 31 O 0.62471704 0.37331710 0.87674182 1 32 O -0.00000948 0.50000498 -0.00001515 2 33 Zn 0.24705702 0.75029298 0.00315814 2 34 Zn 0.00298558 0.74944072 0.25055804 2 35 Zn 0.25362909 0.49502264 0.25031187 2 36 Zn 0.12746345 0.62141234 0.12798304 1 37 O 0.37556445 0.87316281 0.12683577 1 38 O 0.38825505 0.61349497 0.38650273 1 39 O 0.12746667 0.87201494 0.37858391 1 40 O 0.00000976 0.50000025 0.49999795 2 41 Zn 0.25363140 0.74968790 0.50497678 2 42 Zn -0.00298399 0.74944261 0.74944228 2 43 Zn 0.25363135 0.50497742 0.74968843 2 44 Zn 0.12611287 0.62522071 0.62522023 1 45 O 0.37528478 0.87674033 0.62668261 1 46 O 0.37528401 0.62668422 0.87674151 1 47 O 0.12394642 0.87388359 0.87388512 1 48 O 0.50000063 0.50000204 0.00001197 2 49 Zn 0.75294372 0.75029241 -0.00315836 2 50 Zn 0.50338136 0.75032173 0.24967924 2 51 Zn 0.74637197 0.50497678 0.25031373 2 52 Zn 0.62472004 0.62668525 0.12326255 1 53 O 0.87605330 0.87388324 0.12611834 1 54 O 0.87389017 0.62521972 0.37478183 1 55 O 0.62471697 0.87673865 0.37331733 1 56 O 0.74637049 0.74968670 0.49502335 2 57 Zn 0.49661916 0.75032065 0.75032064 2 58 Zn 0.74636991 0.49502151 0.74968716 2 59 Zn 0.61174463 0.61349482 0.61349530 1 60 O 0.87253271 0.87201413 0.62141803 1 61 O 0.87253238 0.62141806 0.87201290 1 62 O 0.62444209 0.87316140 0.87315848 1 63 O 0.50000033 0.49999850 0.49999878 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 16 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2450 -60053.2450 -60053.2601 0.0006 -3.5938 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2451 -60053.2451 -60053.2602 0.0004 -3.5939 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2452 siesta: Atomic forces (eV/Ang): 1 0.001555 0.001887 0.002940 2 -0.016034 0.027795 0.014018 3 -0.017428 0.021077 0.021066 4 -0.016005 0.013992 0.027773 5 -0.029317 -0.008041 -0.008099 6 -0.013221 0.027566 -0.014755 7 -0.013227 -0.014709 0.027588 8 -0.016188 0.017380 0.017376 9 -0.000680 -0.001417 0.000063 10 0.012974 -0.000257 0.031047 11 0.017267 0.020944 -0.021074 12 -0.016273 -0.014174 -0.027710 13 -0.000886 0.020915 0.020794 14 0.051059 -0.012796 0.012765 15 -0.020545 0.026444 -0.026492 16 -0.000743 -0.020988 -0.021100 17 -0.000274 -0.004559 -0.004438 18 0.016102 0.027604 -0.014024 19 -0.025204 -0.021790 -0.021781 20 0.016177 -0.013939 0.027652 21 0.020245 0.026187 0.026145 22 0.000751 -0.020993 0.020982 23 0.000802 0.020941 -0.020997 24 -0.051157 -0.012750 -0.012750 25 0.000362 0.000862 -0.000057 26 -0.012918 -0.000223 -0.031002 27 0.025322 -0.021548 0.021702 28 0.016034 0.014379 -0.027564 29 0.013379 -0.014779 -0.027455 30 0.016667 0.017629 -0.017569 31 0.029761 -0.008486 0.008562 32 0.013054 0.027715 0.014911 33 -0.001165 0.000532 -0.001706 34 -0.016234 -0.028070 -0.014082 35 0.017308 -0.021118 0.020908 36 0.012914 0.031073 -0.000295 37 -0.000855 0.020934 0.020849 38 -0.020570 -0.026494 0.026431 39 0.051080 0.012804 -0.012769 40 -0.000729 -0.021091 -0.021041 41 0.000848 0.000005 -0.000142 42 0.013128 0.000226 -0.030948 43 -0.017126 -0.020922 -0.020949 44 0.013100 -0.030958 0.000217 45 -0.016227 -0.017363 -0.017329 46 -0.013037 0.014966 -0.027545 47 -0.013095 -0.027537 0.014920 48 -0.029800 0.008652 0.008510 49 0.000069 0.000178 0.001044 50 0.015981 -0.027801 0.014850 51 0.025260 0.021663 -0.021571 52 -0.012895 -0.030987 -0.000197 53 0.013369 -0.027394 -0.014750 54 0.029688 0.008428 -0.008415 55 0.016606 -0.017553 0.017581 56 0.013143 0.014830 0.027645 57 -0.013168 0.000106 0.030913 58 -0.025345 0.021482 0.021453 59 -0.013174 0.030922 0.000080 60 -0.051072 0.012766 0.012782 61 0.000740 -0.021344 0.021074 62 0.000632 0.021172 -0.021384 63 0.020842 -0.026856 -0.026806 64 -0.000011 -0.000046 -0.000024 ---------------------------------------- Tot 0.001615 -0.002927 -0.002179 ---------------------------------------- Max 0.051157 Res 0.019489 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.051157 constrained Stress-tensor-Voigt (kbar): 31.74 1.97 1.97 -0.00 0.00 0.00 (Free)E + p*V (eV/cell) -60059.4294 Target enthalpy (eV/cell) -60053.2603 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 6 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 7 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 8 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 13 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 14 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 21 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 23 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 24 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 30 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 31 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 32 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 37 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 38 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 45 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 46 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 47 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 48 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 53 6.790 1.859 -0.040 1.753 1.746 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 54 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 55 6.785 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 56 6.790 1.859 -0.040 1.746 1.753 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 60 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.784 1.861 -0.040 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 62 6.784 1.861 -0.040 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 63 6.782 1.861 -0.040 1.749 1.749 1.723 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.241 0.460 0.173 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.227 0.227 0.236 2 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.224 0.454 0.175 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.218 0.234 10 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.226 0.459 0.172 1.975 1.975 1.983 1.975 1.983 0.007 0.006 0.005 0.007 0.005 0.222 0.222 0.230 18 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 20 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.217 0.437 0.182 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.224 0.223 0.233 26 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 28 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.224 0.454 0.175 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.218 0.224 0.234 34 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.221 0.451 0.173 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.235 42 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.227 0.452 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.217 0.437 0.182 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.224 0.233 50 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 52 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.212 0.436 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.209 0.430 0.192 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 59 11.212 0.436 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.132 0.533 0.030 0.211 0.211 0.224 0.094 0.094 0.094 0.133 0.126 0.123 0.133 0.126 mulliken: Qtot = 567.000 cgvc: Finished line minimization 6. Mean atomic displacement = 0.0112 * Maximum dynamic memory allocated = 92 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 0.00003732 0.00004879 0.00007571 2 1 Zn 0.24642595 0.25016472 -0.00296401 2 2 Zn -0.00328112 0.25096136 0.25096129 2 3 Zn 0.24642765 -0.00296199 0.25016439 2 4 Zn 0.12327959 0.12600185 0.12600154 1 5 O 0.37503743 0.37371642 0.12288837 1 6 O 0.37503827 0.12288914 0.37371730 1 7 O 0.12574676 0.37509519 0.37509569 1 8 O -0.00001885 -0.00004250 0.50000285 2 9 Zn 0.25384380 0.25026101 0.49547007 2 10 Zn 0.00327844 0.25095789 0.74903865 2 11 Zn 0.24641976 0.00295803 0.74983577 2 12 Zn 0.12735409 0.12844863 0.62165253 1 13 O 0.38904043 0.38629458 0.61370337 1 14 O 0.37502604 0.12729977 0.87269651 1 15 O 0.12735869 0.37834305 0.87154486 1 16 O 0.49999347 -0.00010800 -0.00010499 2 17 Zn 0.75357261 0.25015968 0.00296474 2 18 Zn 0.49631644 0.24922582 0.24922560 2 19 Zn 0.75357250 0.00296132 0.25016026 2 20 Zn 0.62496328 0.12729142 0.12729249 1 21 O 0.87264233 0.37834323 0.12845160 1 22 O 0.87264205 0.12844970 0.37834151 1 23 O 0.61095837 0.38629497 0.38629505 1 24 O 0.50000995 0.00002741 0.49999727 2 25 Zn 0.74615849 0.25026402 0.50453095 2 26 Zn 0.50368601 0.24923229 0.75077276 2 27 Zn 0.75358350 -0.00295080 0.74984076 2 28 Zn 0.62496637 0.12288940 0.62628592 1 29 O 0.87426453 0.37510241 0.62489955 1 30 O 0.87673683 0.12599229 0.87401581 1 31 O 0.62495767 0.37372153 0.87711818 1 32 O -0.00003070 0.50001534 -0.00004842 2 33 Zn 0.24641868 0.74983284 0.00296054 2 34 Zn 0.00327875 0.74903745 0.25095725 2 35 Zn 0.25384302 0.49546967 0.25026081 2 36 Zn 0.12735423 0.62165327 0.12844868 1 37 O 0.37502622 0.87269656 0.12730051 1 38 O 0.38904083 0.61370324 0.38629490 1 39 O 0.12736002 0.87154464 0.37834049 1 40 O 0.00002560 0.50000035 0.49999509 2 41 Zn 0.25384938 0.74973775 0.50453212 2 42 Zn -0.00327405 0.74904324 0.74904236 2 43 Zn 0.25384877 0.50453268 0.74973813 2 44 Zn 0.12574647 0.62490508 0.62490522 1 45 O 0.37504470 0.87711766 0.62628144 1 46 O 0.37504285 0.62628321 0.87711800 1 47 O 0.12326452 0.87401386 0.87401291 1 48 O 0.50000192 0.50000558 0.00003271 2 49 Zn 0.75357774 0.74983650 -0.00294755 2 50 Zn 0.50368458 0.75077103 0.24923170 2 51 Zn 0.74615842 0.50453139 0.25026470 2 52 Zn 0.62496638 0.62628724 0.12288956 1 53 O 0.87673310 0.87400946 0.12599262 1 54 O 0.87426318 0.62490034 0.37510180 1 55 O 0.62495908 0.87711332 0.37372042 1 56 O 0.74615200 0.74973410 0.49546728 2 57 Zn 0.49631449 0.75076647 0.75076586 2 58 Zn 0.74615138 0.49546546 0.74973413 2 59 Zn 0.61095901 0.61370240 0.61370323 1 60 O 0.87263944 0.87153898 0.62166208 1 61 O 0.87263720 0.62166401 0.87153684 1 62 O 0.62498587 0.87268827 0.87268594 1 63 O 0.50000016 0.49999756 0.49999822 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 17 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2501 -60053.2413 -60053.2564 0.0141 -3.5951 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2569 -60053.2377 -60053.2526 0.0068 -3.5938 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2451 -60053.2426 -60053.2580 0.0048 -3.5943 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2449 -60053.2432 -60053.2584 0.0021 -3.5945 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 5 -60053.2450 -60053.2433 -60053.2584 0.0009 -3.5945 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 6 -60053.2447 -60053.2441 -60053.2592 0.0004 -3.5946 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2441 siesta: Atomic forces (eV/Ang): 1 0.007278 0.007529 0.011307 2 0.024253 -0.051003 0.007092 3 0.070177 -0.025218 -0.025376 4 0.024372 0.007119 -0.051081 5 0.020301 0.033791 0.033992 6 -0.017814 -0.027120 0.016866 7 -0.017705 0.016715 -0.027191 8 0.079197 -0.019899 -0.019983 9 -0.004510 -0.010336 0.000184 10 -0.016384 0.048362 -0.026628 11 -0.070584 -0.026425 0.025741 12 0.023625 -0.006569 0.051490 13 -0.006538 -0.037696 -0.033826 14 -0.017404 -0.014814 0.014880 15 -0.007022 -0.037687 0.036766 16 -0.005920 0.033218 0.037002 17 0.000284 -0.007108 -0.006838 18 -0.022835 -0.050306 -0.009146 19 -0.020404 0.034820 0.034815 20 -0.024467 -0.006817 -0.051960 21 0.005051 -0.039550 -0.039421 22 0.006243 0.033632 -0.037401 23 0.006235 -0.037260 0.033488 24 0.017738 -0.014841 -0.014916 25 0.001844 0.004966 -0.000691 26 0.016686 0.049030 0.026773 27 0.020701 0.036073 -0.035411 28 -0.023257 0.007265 0.051226 29 0.017722 0.016937 0.027565 30 -0.078835 -0.019659 0.019690 31 -0.017503 0.031538 -0.031401 32 0.017314 -0.026811 -0.016440 33 -0.008648 0.003832 -0.012553 34 0.024163 0.052155 -0.006959 35 -0.070489 0.025586 -0.026091 36 -0.016428 -0.026734 0.048373 37 -0.006842 -0.033964 -0.037745 38 -0.007107 0.036622 -0.037693 39 -0.017451 0.014820 -0.014881 40 -0.005756 0.036792 0.032954 41 0.005156 0.000034 -0.000852 42 -0.016058 -0.048500 0.026869 43 0.070945 0.026522 0.026302 44 -0.016106 0.026704 -0.048542 45 0.079318 0.019885 0.019779 46 -0.017001 -0.016261 0.026988 47 -0.017018 0.027085 -0.016352 48 0.017766 -0.031402 -0.031002 49 0.000394 0.000944 0.006812 50 -0.022938 0.051973 0.006547 51 0.020634 -0.035327 0.036238 52 0.016639 0.026605 0.049033 53 0.017624 0.027466 0.017195 54 -0.018014 -0.031889 0.032201 55 -0.078908 0.019894 -0.019700 56 0.017487 -0.016564 -0.027093 57 0.016308 -0.048840 -0.026955 58 -0.021221 -0.036721 -0.036739 59 0.016105 -0.027072 -0.048744 60 0.017357 0.014804 0.014763 61 0.004813 0.036756 -0.032702 62 0.004478 -0.032244 0.036705 63 0.008526 0.035205 0.035529 64 -0.000103 -0.000041 0.000012 ---------------------------------------- Tot 0.005465 -0.000004 -0.007135 ---------------------------------------- Max 0.079318 Res 0.030089 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.079318 constrained Stress-tensor-Voigt (kbar): 31.45 1.99 1.99 0.00 0.02 0.01 (Free)E + p*V (eV/cell) -60059.3863 Target enthalpy (eV/cell) -60053.2592 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.781 1.861 -0.040 1.745 1.745 1.730 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 6 6.790 1.859 -0.040 1.752 1.747 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 7 6.790 1.859 -0.040 1.747 1.752 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 8 6.784 1.859 -0.039 1.754 1.754 1.717 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 13 6.785 1.861 -0.041 1.748 1.750 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 14 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.780 1.861 -0.040 1.748 1.748 1.722 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.785 1.861 -0.041 1.750 1.748 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 21 6.780 1.861 -0.039 1.748 1.748 1.722 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.785 1.861 -0.041 1.750 1.748 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 23 6.785 1.861 -0.041 1.748 1.750 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 24 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.790 1.859 -0.040 1.747 1.752 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 30 6.784 1.859 -0.039 1.754 1.754 1.717 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 31 6.781 1.861 -0.040 1.745 1.744 1.730 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 32 6.790 1.859 -0.040 1.752 1.747 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 37 6.785 1.861 -0.041 1.750 1.748 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 38 6.780 1.861 -0.040 1.748 1.748 1.722 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.785 1.861 -0.041 1.748 1.750 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 45 6.784 1.859 -0.039 1.754 1.754 1.717 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 46 6.790 1.859 -0.040 1.747 1.752 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 47 6.790 1.859 -0.040 1.752 1.747 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 48 6.781 1.861 -0.040 1.744 1.744 1.730 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 53 6.790 1.859 -0.040 1.752 1.747 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 54 6.781 1.861 -0.040 1.744 1.745 1.730 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 55 6.784 1.859 -0.039 1.754 1.754 1.717 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 56 6.790 1.859 -0.040 1.747 1.752 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 60 6.764 1.821 -0.024 1.739 1.739 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.785 1.861 -0.041 1.748 1.750 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 62 6.785 1.861 -0.041 1.750 1.748 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 63 6.780 1.861 -0.040 1.748 1.748 1.722 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.237 0.453 0.176 1.974 1.975 1.983 1.974 1.983 0.006 0.006 0.004 0.006 0.005 0.227 0.227 0.236 2 11.227 0.450 0.178 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.225 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.450 0.178 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.226 0.457 0.173 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.218 0.234 10 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.225 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.450 0.178 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.233 0.470 0.167 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.231 18 11.227 0.450 0.177 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.210 0.431 0.191 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 20 11.227 0.450 0.178 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.214 0.434 0.183 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.224 0.223 0.233 26 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.210 0.431 0.191 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 28 11.227 0.450 0.178 1.974 1.975 1.983 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.226 0.457 0.173 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.218 0.224 0.234 34 11.227 0.450 0.178 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.225 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.218 0.445 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.236 42 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.225 0.448 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.214 0.434 0.183 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.224 0.233 50 11.227 0.450 0.178 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.210 0.431 0.191 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 52 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.213 0.438 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.210 0.431 0.191 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 59 11.213 0.438 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.126 0.529 0.030 0.211 0.211 0.225 0.094 0.094 0.093 0.133 0.126 0.123 0.133 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 92 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 0.00002286 0.00002999 0.00004644 2 1 Zn 0.24675524 0.24992814 -0.00306572 2 2 Zn -0.00312784 0.25075246 0.25075249 2 3 Zn 0.24675661 -0.00306356 0.24992801 2 4 Zn 0.12362876 0.12606336 0.12606355 1 5 O 0.37516392 0.37350805 0.12308200 1 6 O 0.37516475 0.12308239 0.37350872 1 7 O 0.12593652 0.37493115 0.37493173 1 8 O -0.00001237 -0.00002803 0.50000216 2 9 Zn 0.25373223 0.25028721 0.49523828 2 10 Zn 0.00312665 0.25075034 0.74924748 2 11 Zn 0.24675129 0.00306114 0.75007166 2 12 Zn 0.12741106 0.12820642 0.62152872 1 13 O 0.38863283 0.38640268 0.61359562 1 14 O 0.37530520 0.12705843 0.87293841 1 15 O 0.12741424 0.37846880 0.87178900 1 16 O 0.49999601 -0.00006325 -0.00006140 2 17 Zn 0.75324285 0.24992501 0.00306650 2 18 Zn 0.49647334 0.24946024 0.24945995 2 19 Zn 0.75324215 0.00306237 0.24992520 2 20 Zn 0.62468711 0.12705278 0.12705420 1 21 O 0.87258670 0.37846900 0.12820867 1 22 O 0.87258601 0.12820719 0.37846737 1 23 O 0.61136684 0.38640263 0.38640274 1 24 O 0.50000649 0.00001849 0.49999789 2 25 Zn 0.74626954 0.25028977 0.50476221 2 26 Zn 0.50352807 0.24946431 0.75053913 2 27 Zn 0.75325374 -0.00305587 0.75007516 2 28 Zn 0.62483842 0.12308328 0.62649307 1 29 O 0.87407037 0.37493587 0.62506543 1 30 O 0.87638320 0.12605822 0.87394884 1 31 O 0.62483278 0.37351163 0.87692285 1 32 O -0.00001969 0.50000996 -0.00003115 2 33 Zn 0.24674998 0.75007166 0.00306310 2 34 Zn 0.00312659 0.74924675 0.25075006 2 35 Zn 0.25373199 0.49523766 0.25028731 2 36 Zn 0.12741092 0.62152823 0.12820701 1 37 O 0.37530557 0.87293855 0.12705930 1 38 O 0.38863301 0.61359515 0.38640276 1 39 O 0.12741537 0.87178873 0.37846683 1 40 O 0.00001738 0.50000030 0.49999657 2 41 Zn 0.25373624 0.74971188 0.50476290 2 42 Zn -0.00312351 0.74925052 0.74924992 2 43 Zn 0.25373593 0.50476350 0.74971233 2 44 Zn 0.12593663 0.62506890 0.62506871 1 45 O 0.37516930 0.87692183 0.62648965 1 46 O 0.37516802 0.62649134 0.87692260 1 47 O 0.12361843 0.87394625 0.87394659 1 48 O 0.50000125 0.50000374 0.00002194 2 49 Zn 0.75324868 0.75007312 -0.00305696 2 50 Zn 0.50352721 0.75053784 0.24946397 2 51 Zn 0.74626925 0.50476255 0.25029014 2 52 Zn 0.62483853 0.62649381 0.12308315 1 53 O 0.87638028 0.87394395 0.12605787 1 54 O 0.87406958 0.62506610 0.37493574 1 55 O 0.62483343 0.87691887 0.37351121 1 56 O 0.74626540 0.74970950 0.49523687 2 57 Zn 0.49647262 0.75053508 0.75053479 2 58 Zn 0.74626480 0.49523505 0.74970975 2 59 Zn 0.61136675 0.61359467 0.61359531 1 60 O 0.87258404 0.87178558 0.62153542 1 61 O 0.87258280 0.62153636 0.87178392 1 62 O 0.62470365 0.87293383 0.87293119 1 63 O 0.50000025 0.49999805 0.49999851 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 9.835855 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 9.835855 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 831.1297 New_DM. Step: 18 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60053.2495 -60053.2472 -60053.2622 0.0070 -3.5940 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 2 -60053.2515 -60053.2462 -60053.2614 0.0033 -3.5946 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60053.2483 -60053.2475 -60053.2625 0.0024 -3.5942 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60053.2480 -60053.2475 -60053.2626 0.0004 -3.5941 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: E_KS(eV) = -60053.2476 siesta: Atomic forces (eV/Ang): 1 0.006340 0.006830 0.011728 2 0.006298 -0.013572 0.011944 3 0.026703 0.000538 0.000445 4 0.006355 0.012021 -0.013563 5 -0.004194 0.012260 0.012336 6 -0.017640 -0.000519 0.001446 7 -0.017572 0.001467 -0.000491 8 0.034747 -0.001973 -0.002005 9 -0.002556 -0.005450 0.000384 10 -0.001899 0.025412 0.002967 11 -0.023951 0.002241 0.002825 12 0.005620 -0.012041 0.013870 13 -0.006923 -0.007380 -0.007562 14 0.021059 -0.013533 0.013532 15 -0.014761 -0.004612 0.004438 16 -0.006539 0.007155 0.007119 17 -0.001521 -0.011252 -0.010877 18 -0.006115 -0.013951 -0.012181 19 -0.027902 0.004402 0.004409 20 -0.006301 -0.011753 -0.014157 21 0.013411 -0.005869 -0.005836 22 0.006820 0.007341 -0.007217 23 0.006826 -0.007202 0.007240 24 -0.020930 -0.013512 -0.013556 25 0.000867 0.002256 -0.000333 26 0.002056 0.025739 -0.002943 27 0.028234 0.005279 -0.004827 28 -0.005463 0.012429 0.013930 29 0.017662 0.001471 0.000853 30 -0.034574 -0.001700 0.001794 31 0.005943 0.010742 -0.010865 32 0.017280 -0.000390 -0.001275 33 -0.004071 0.000944 -0.006456 34 0.005660 0.013908 -0.012122 35 -0.023890 0.002684 0.002421 36 -0.001949 0.002936 0.025396 37 -0.007061 -0.007554 -0.007420 38 -0.014838 0.004361 -0.004614 39 0.021077 0.013534 -0.013573 40 -0.006485 0.007013 0.006986 41 0.002274 0.000004 -0.000388 42 -0.001526 -0.025455 -0.002827 43 0.021165 0.000863 0.000742 44 -0.001576 -0.002923 -0.025477 45 0.034805 0.001980 0.001919 46 -0.017021 -0.001038 0.000512 47 -0.017056 0.000666 -0.001111 48 -0.005964 -0.010708 -0.010654 49 0.000149 0.000329 0.002982 50 -0.005474 0.014117 0.012184 51 0.028156 -0.004798 0.005375 52 0.002040 -0.003043 0.025746 53 0.017577 0.000744 0.001548 54 0.005506 -0.011184 0.011228 55 -0.034559 0.001844 -0.001783 56 0.017383 -0.001389 -0.000436 57 0.001654 -0.025700 0.002753 58 -0.028539 -0.005655 -0.005680 59 0.001570 0.002645 -0.025730 60 -0.021129 0.013492 0.013503 61 0.005988 0.006741 -0.006882 62 0.005746 -0.006669 0.006724 63 0.015674 0.003454 0.003647 64 -0.000045 -0.000069 -0.000004 ---------------------------------------- Tot 0.002625 -0.001055 0.002083 ---------------------------------------- Max 0.034805 Res 0.012178 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.034805 constrained Stress-tensor-Voigt (kbar): 31.70 2.01 2.01 0.02 0.00 0.01 (Free)E + p*V (eV/cell) -60059.4392 Target enthalpy (eV/cell) -60053.2627 mulliken: Mulliken Atomic and Orbital Populations: Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 5 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 6 6.791 1.859 -0.040 1.753 1.747 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 7 6.791 1.859 -0.040 1.747 1.753 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 8 6.784 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 13 6.785 1.861 -0.041 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 14 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 15 6.781 1.861 -0.040 1.748 1.748 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 16 6.785 1.861 -0.041 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 21 6.781 1.861 -0.039 1.748 1.748 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 22 6.785 1.861 -0.041 1.749 1.748 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 23 6.785 1.861 -0.041 1.748 1.749 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 24 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 29 6.791 1.859 -0.040 1.747 1.753 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 30 6.784 1.859 -0.039 1.754 1.754 1.717 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 31 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 32 6.791 1.859 -0.040 1.753 1.747 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 37 6.785 1.861 -0.041 1.749 1.748 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 38 6.781 1.861 -0.040 1.748 1.748 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 39 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 40 6.785 1.861 -0.041 1.748 1.749 1.727 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 45 6.784 1.859 -0.039 1.754 1.754 1.718 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 46 6.791 1.859 -0.040 1.747 1.753 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 47 6.791 1.859 -0.040 1.753 1.747 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 48 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 53 6.791 1.859 -0.040 1.753 1.747 1.734 -0.099 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 54 6.781 1.861 -0.040 1.745 1.745 1.729 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 55 6.784 1.859 -0.039 1.754 1.754 1.717 -0.098 -0.098 -0.095 0.005 0.005 0.008 0.005 0.008 56 6.791 1.859 -0.040 1.747 1.753 1.734 -0.098 -0.099 -0.097 0.005 0.005 0.008 0.005 0.008 60 6.763 1.821 -0.024 1.738 1.738 1.728 -0.088 -0.088 -0.089 0.005 0.005 0.005 0.005 0.006 61 6.785 1.861 -0.041 1.748 1.749 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 62 6.785 1.861 -0.041 1.749 1.748 1.728 -0.098 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 63 6.781 1.861 -0.040 1.748 1.748 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.239 0.456 0.175 1.974 1.975 1.983 1.974 1.983 0.006 0.006 0.004 0.006 0.005 0.227 0.227 0.236 2 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 3 11.226 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 4 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 9 11.224 0.456 0.174 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.218 0.234 10 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 11 11.226 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 12 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 17 11.229 0.465 0.169 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.230 18 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 19 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 20 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 25 11.216 0.435 0.183 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.224 0.223 0.233 26 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 27 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 28 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.225 0.223 0.234 33 11.224 0.456 0.174 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.005 0.007 0.005 0.218 0.224 0.234 34 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 35 11.226 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 36 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 41 11.220 0.447 0.175 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.236 42 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 43 11.226 0.450 0.177 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.235 44 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 49 11.216 0.435 0.183 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.224 0.233 50 11.227 0.449 0.178 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.225 0.234 51 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 52 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 57 11.213 0.437 0.188 1.972 1.975 1.981 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.222 0.218 0.232 58 11.209 0.430 0.191 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.222 0.222 0.230 59 11.213 0.437 0.188 1.974 1.975 1.982 1.972 1.980 0.007 0.006 0.005 0.008 0.006 0.218 0.222 0.232 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.130 0.531 0.030 0.211 0.211 0.224 0.094 0.094 0.093 0.133 0.126 0.123 0.133 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 92 MB outcoor: Relaxed atomic coordinates (fractional): 0.00002286 0.00002999 0.00004644 2 1 Zn 0.24675524 0.24992814 -0.00306572 2 2 Zn -0.00312784 0.25075246 0.25075249 2 3 Zn 0.24675661 -0.00306356 0.24992801 2 4 Zn 0.12362876 0.12606336 0.12606355 1 5 O 0.37516392 0.37350805 0.12308200 1 6 O 0.37516475 0.12308239 0.37350872 1 7 O 0.12593652 0.37493115 0.37493173 1 8 O -0.00001237 -0.00002803 0.50000216 2 9 Zn 0.25373223 0.25028721 0.49523828 2 10 Zn 0.00312665 0.25075034 0.74924748 2 11 Zn 0.24675129 0.00306114 0.75007166 2 12 Zn 0.12741106 0.12820642 0.62152872 1 13 O 0.38863283 0.38640268 0.61359562 1 14 O 0.37530520 0.12705843 0.87293841 1 15 O 0.12741424 0.37846880 0.87178900 1 16 O 0.49999601 -0.00006325 -0.00006140 2 17 Zn 0.75324285 0.24992501 0.00306650 2 18 Zn 0.49647334 0.24946024 0.24945995 2 19 Zn 0.75324215 0.00306237 0.24992520 2 20 Zn 0.62468711 0.12705278 0.12705420 1 21 O 0.87258670 0.37846900 0.12820867 1 22 O 0.87258601 0.12820719 0.37846737 1 23 O 0.61136684 0.38640263 0.38640274 1 24 O 0.50000649 0.00001849 0.49999789 2 25 Zn 0.74626954 0.25028977 0.50476221 2 26 Zn 0.50352807 0.24946431 0.75053913 2 27 Zn 0.75325374 -0.00305587 0.75007516 2 28 Zn 0.62483842 0.12308328 0.62649307 1 29 O 0.87407037 0.37493587 0.62506543 1 30 O 0.87638320 0.12605822 0.87394884 1 31 O 0.62483278 0.37351163 0.87692285 1 32 O -0.00001969 0.50000996 -0.00003115 2 33 Zn 0.24674998 0.75007166 0.00306310 2 34 Zn 0.00312659 0.74924675 0.25075006 2 35 Zn 0.25373199 0.49523766 0.25028731 2 36 Zn 0.12741092 0.62152823 0.12820701 1 37 O 0.37530557 0.87293855 0.12705930 1 38 O 0.38863301 0.61359515 0.38640276 1 39 O 0.12741537 0.87178873 0.37846683 1 40 O 0.00001738 0.50000030 0.49999657 2 41 Zn 0.25373624 0.74971188 0.50476290 2 42 Zn -0.00312351 0.74925052 0.74924992 2 43 Zn 0.25373593 0.50476350 0.74971233 2 44 Zn 0.12593663 0.62506890 0.62506871 1 45 O 0.37516930 0.87692183 0.62648965 1 46 O 0.37516802 0.62649134 0.87692260 1 47 O 0.12361843 0.87394625 0.87394659 1 48 O 0.50000125 0.50000374 0.00002194 2 49 Zn 0.75324868 0.75007312 -0.00305696 2 50 Zn 0.50352721 0.75053784 0.24946397 2 51 Zn 0.74626925 0.50476255 0.25029014 2 52 Zn 0.62483853 0.62649381 0.12308315 1 53 O 0.87638028 0.87394395 0.12605787 1 54 O 0.87406958 0.62506610 0.37493574 1 55 O 0.62483343 0.87691887 0.37351121 1 56 O 0.74626540 0.74970950 0.49523687 2 57 Zn 0.49647262 0.75053508 0.75053479 2 58 Zn 0.74626480 0.49523505 0.74970975 2 59 Zn 0.61136675 0.61359467 0.61359531 1 60 O 0.87258404 0.87178558 0.62153542 1 61 O 0.87258280 0.62153636 0.87178392 1 62 O 0.62470365 0.87293383 0.87293119 1 63 O 0.50000025 0.49999805 0.49999851 3 64 Al coxmol: Writing XMOL coordinates into file Al-subs-nuexp-zincblende222.xyz coceri: Writing CERIUS coordinates into file Al-subs-nuexp-zincblende222.xtl Writing WFSX for COOP/COHP in Al-subs-nuexp-zincblende222.fullBZ.WFSX writewave: Wave Functions Coefficients Number of k-points = 8 Number of Spins = 1 Number of basis orbs = 894 ****** k-point = 1 0.000000 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 2 0.169020 0.000000 0.000000 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 3 0.000000 0.180852 0.000000 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 4 0.169020 0.180852 0.000000 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 5 0.000000 0.000000 0.180852 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 6 0.169020 0.000000 0.180852 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 7 0.000000 0.180852 0.180852 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file ****** k-point = 8 0.169020 0.180852 0.180852 Spin component = 1 Num. wavefunctions = 894 Use readwfsx utility to print wavefunction coefficients from WFSX file siesta: Eigenvalues (eV): ik is eps 1 1 -23.43 -22.92 -22.89 -22.89 -22.87 -22.61 -22.60 -22.59 -22.53 -22.53 -22.45 -22.44 -22.43 -22.43 -22.42 -22.39 -22.38 -22.38 -22.37 -22.37 -22.36 -22.34 -22.34 -22.28 -22.26 -22.26 -22.25 -22.19 -22.19 -22.18 -22.14 -22.14 -11.79 -11.57 -11.56 -11.54 -11.53 -11.52 -11.52 -11.51 -11.49 -11.41 -11.35 -11.35 -11.33 -11.33 -11.30 -11.29 -11.28 -11.27 -11.27 -11.27 -11.25 -11.24 -11.24 -11.24 -11.24 -11.22 -11.22 -11.22 -11.21 -11.21 -11.21 -11.21 -11.19 -11.19 -11.19 -11.17 -11.17 -11.15 -11.14 -11.14 -11.12 -11.12 -11.11 -11.11 -11.10 -11.09 -11.09 -11.09 -11.09 -11.08 -11.07 -11.07 -11.07 -11.06 -11.05 -11.05 -11.03 -11.03 -11.03 -11.03 -11.02 -11.02 -11.01 -11.01 -11.01 -11.00 -10.99 -10.99 -10.98 -10.98 -10.96 -10.89 -10.89 -10.84 -10.83 -10.83 -10.81 -10.81 -10.80 -10.78 -10.78 -10.77 -10.77 -10.76 -10.74 -10.70 -10.70 -10.69 -10.68 -10.68 -10.65 -10.65 -10.65 -10.63 -10.63 -10.61 -10.54 -10.54 -10.54 -10.53 -10.53 -10.53 -10.53 -10.52 -10.52 -10.51 -10.50 -10.50 -10.49 -10.49 -10.49 -10.49 -10.48 -10.46 -10.45 -10.45 -10.44 -10.43 -10.43 -10.43 -10.42 -10.42 -10.42 -10.41 -10.41 -10.41 -10.40 -10.40 -10.40 -10.40 -10.38 -10.37 -10.37 -10.36 -10.36 -10.36 -10.36 -10.36 -10.34 -10.33 -10.32 -10.32 -10.32 -10.32 -10.30 -10.30 -10.30 -10.29 -10.28 -10.17 -10.16 -10.16 -10.10 -10.09 -10.08 -10.08 -10.05 -10.04 -10.04 -9.68 -9.29 -9.27 -9.27 -9.25 -9.24 -9.22 -9.22 -9.10 -9.09 -9.08 -9.08 -8.96 -8.96 -8.91 -8.88 -8.88 -8.87 -8.87 -8.78 -8.74 -8.50 -8.49 -8.49 -8.24 -8.19 -8.19 -8.18 -8.10 -8.07 -8.04 -8.04 -7.90 -7.87 -7.86 -7.80 -7.80 -7.78 -7.74 -7.73 -7.71 -7.70 -7.70 -7.67 -7.67 -7.64 -7.59 -7.59 -7.59 -7.57 -7.53 -7.52 -7.52 -7.50 -7.50 -7.47 -7.47 -7.11 -6.97 -6.97 -6.82 -6.80 -6.80 -6.66 -6.66 -6.62 -6.62 -6.60 -6.59 -6.55 -6.55 -6.52 -6.52 -6.52 -6.52 -6.46 -6.45 -6.45 -6.44 -6.44 -6.42 -6.37 -6.36 -6.36 -6.30 -6.25 -6.25 -6.23 -6.23 -5.87 -5.67 -5.67 -4.94 -2.02 -2.00 -1.80 -1.80 -1.79 -1.76 -0.43 -0.43 -0.34 -0.33 -0.20 -0.16 -0.16 -0.13 -0.13 -0.05 -0.05 -0.02 -0.00 -0.00 0.02 0.07 0.07 0.12 0.26 1.66 1.66 1.78 1.99 1.99 2.00 2.08 2.16 2.16 2.18 2.67 2.69 2.74 2.74 2.86 3.07 3.08 3.20 3.43 3.47 3.70 3.70 3.71 3.71 3.84 3.85 3.93 3.95 3.95 3.95 4.03 4.74 4.74 4.77 4.91 4.94 4.94 5.00 5.00 5.05 5.14 5.16 5.33 5.42 5.47 5.51 5.51 5.52 5.52 5.54 5.61 5.63 5.72 5.72 5.79 6.19 6.23 6.23 6.31 7.19 7.19 7.25 7.30 7.33 7.36 7.39 7.49 7.59 7.59 7.75 7.75 7.85 7.96 7.96 8.12 8.12 8.13 8.19 8.19 8.24 8.34 8.34 8.42 8.45 8.49 8.51 8.51 8.53 8.55 8.55 8.56 8.56 8.77 8.77 8.80 8.82 8.85 8.87 8.87 8.92 9.07 9.07 9.10 9.11 9.37 11.93 11.93 14.94 14.94 15.01 16.68 16.68 16.69 18.77 19.13 19.66 19.95 19.95 20.17 21.29 22.16 22.23 22.53 22.98 22.98 23.38 26.02 26.02 26.04 26.19 26.19 26.27 26.29 26.33 26.37 26.58 26.58 27.43 27.77 27.77 27.93 28.27 28.27 28.36 28.51 28.70 28.73 28.82 28.93 28.93 29.11 29.21 29.21 29.24 29.30 29.31 29.33 29.50 29.50 29.59 29.59 29.71 29.90 29.90 29.92 30.05 30.07 30.07 30.08 30.13 30.16 30.35 30.36 30.36 30.36 30.43 30.43 30.50 30.50 30.52 30.55 30.57 30.70 30.71 31.04 31.05 31.17 31.28 31.28 31.33 31.42 31.58 31.61 31.62 31.63 31.64 31.64 31.80 31.80 31.84 31.84 31.87 31.87 31.90 31.97 31.97 31.99 32.01 32.01 32.03 32.08 32.09 32.13 32.13 32.14 32.17 32.23 32.23 32.38 32.71 32.71 32.88 32.88 32.97 33.08 33.19 33.19 33.35 33.46 33.46 33.52 33.55 33.61 33.61 33.66 33.66 33.68 33.68 33.78 33.93 33.93 33.99 33.99 34.06 34.06 34.15 34.19 34.21 34.52 34.58 34.69 34.69 34.85 34.98 35.09 35.09 35.22 35.28 35.43 35.43 35.56 35.59 35.59 36.53 36.53 37.21 37.21 37.88 38.06 38.55 38.55 39.06 39.35 39.72 39.72 39.73 40.12 40.46 40.46 41.31 42.09 42.43 42.43 42.47 42.85 42.85 42.94 43.76 43.76 43.94 44.61 45.05 45.05 45.09 45.25 45.33 45.33 45.48 45.53 45.53 46.03 46.03 46.04 46.07 46.07 46.24 46.31 46.31 46.78 46.94 46.98 46.99 47.02 47.10 47.10 47.12 47.12 47.22 47.34 47.34 47.62 47.85 47.92 47.96 47.96 48.11 48.18 48.26 48.30 48.37 48.45 48.45 48.63 48.65 48.77 48.83 48.89 48.92 48.92 48.93 49.08 49.11 49.11 49.40 49.40 49.69 49.69 49.76 49.76 49.76 49.86 49.92 49.95 50.05 50.05 50.07 50.25 50.25 50.49 50.72 50.73 50.73 50.82 50.98 50.98 51.10 51.11 51.25 51.25 51.29 51.29 51.47 51.51 51.51 51.69 51.71 51.77 52.06 52.29 52.29 52.40 52.40 52.70 52.71 52.71 52.72 52.75 53.08 53.23 53.23 53.41 53.49 54.08 54.08 54.29 54.53 54.83 55.12 55.12 55.84 56.47 56.93 56.96 57.06 57.06 57.44 57.58 57.58 58.07 58.07 58.19 58.65 60.23 60.77 61.10 61.17 61.17 62.20 62.50 63.97 64.31 64.31 65.10 65.25 65.25 65.44 66.40 66.61 67.24 68.81 96.37 97.04 97.18 102.31 102.68 103.52 103.52 103.74 103.91 104.69 104.75 104.75 104.82 104.90 105.06 105.06 105.29 105.32 105.32 105.36 105.44 105.46 105.56 105.56 105.60 105.65 105.65 105.66 105.77 105.77 105.82 105.89 105.91 106.05 106.16 106.23 106.36 106.36 106.36 106.47 106.47 106.50 106.94 106.94 107.06 107.15 108.66 108.86 109.15 109.27 109.32 109.65 109.65 109.76 110.13 110.33 110.59 110.81 111.00 111.22 111.22 111.60 113.71 114.12 114.47 114.47 114.47 114.75 114.89 114.89 115.24 115.46 115.74 115.74 115.93 116.08 116.08 116.63 116.73 116.82 117.07 117.20 117.21 117.47 117.79 117.79 118.02 118.02 118.06 118.74 118.74 119.05 119.29 119.29 119.71 119.71 120.39 121.17 121.17 121.73 121.73 121.82 121.84 122.08 122.41 122.85 122.85 122.86 122.89 123.04 123.21 123.22 123.22 123.30 123.31 123.55 123.55 123.69 123.69 123.69 123.86 123.86 123.95 124.05 124.18 124.27 124.42 124.42 124.50 124.60 124.64 124.64 124.94 124.94 124.95 125.09 125.09 125.13 125.14 125.28 125.28 125.35 125.38 125.87 125.87 125.89 125.91 126.13 126.28 126.71 126.86 126.87 127.18 127.18 128.10 2 1 -23.42 -22.96 -22.89 -22.89 -22.78 -22.76 -22.57 -22.55 -22.52 -22.52 -22.47 -22.47 -22.44 -22.42 -22.40 -22.40 -22.37 -22.37 -22.36 -22.35 -22.35 -22.33 -22.31 -22.30 -22.26 -22.25 -22.25 -22.22 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4.83 4.83 4.83 4.87 5.26 5.26 5.32 5.32 5.33 5.38 5.38 5.41 6.09 6.12 6.12 6.22 6.26 6.29 6.34 6.34 6.54 6.54 6.57 6.60 6.60 6.72 6.72 6.77 6.79 6.83 6.83 6.85 7.01 7.20 7.21 7.40 7.41 7.43 7.43 7.43 7.50 7.50 7.60 7.71 7.71 7.81 7.81 7.86 7.98 7.98 8.32 8.33 8.33 8.44 8.44 8.48 8.54 8.56 8.59 8.59 8.63 8.73 8.73 8.88 8.88 8.92 9.01 9.02 9.02 9.03 9.31 10.18 10.99 12.25 13.02 13.31 14.64 15.30 15.50 15.50 16.44 16.48 16.48 18.67 21.29 21.29 21.40 21.99 21.99 22.51 22.54 22.92 23.55 23.74 25.26 25.50 25.60 25.60 25.81 25.81 26.12 26.39 26.70 26.82 26.86 26.86 26.96 26.96 27.34 28.18 28.31 28.32 28.32 28.36 28.36 28.36 28.40 28.72 28.99 29.16 29.27 29.27 29.32 29.44 29.53 29.53 29.53 29.54 29.62 29.62 29.63 29.67 29.79 29.79 29.83 29.88 29.88 29.91 29.92 30.00 30.00 30.07 30.14 30.57 30.57 30.67 30.91 30.93 30.99 31.01 31.01 31.12 31.13 31.40 31.40 31.53 31.53 31.53 31.54 31.67 31.67 31.81 31.97 31.97 31.98 31.99 32.00 32.02 32.02 32.21 32.31 32.37 32.37 32.37 32.43 32.48 32.48 32.49 32.52 32.54 32.57 32.60 32.60 32.64 32.67 32.87 32.89 32.89 32.92 32.93 32.97 32.97 33.07 33.13 33.13 33.21 33.21 33.23 33.28 33.31 33.35 33.35 33.52 33.52 33.53 33.54 33.59 33.59 33.61 33.76 33.83 33.84 33.84 33.91 33.92 34.14 34.14 34.41 34.41 34.41 34.42 34.54 34.54 34.62 34.73 34.95 34.95 35.12 35.36 35.36 35.58 35.60 35.74 35.74 35.94 36.69 36.86 36.86 37.09 37.09 39.40 39.40 39.46 40.34 40.45 40.54 40.54 40.95 40.95 41.09 41.43 43.94 44.01 44.13 44.13 44.44 44.61 44.61 44.80 44.80 44.86 45.25 45.25 45.34 45.50 45.56 45.64 45.94 46.02 46.02 46.14 46.29 46.29 46.67 46.67 46.73 46.99 47.03 47.03 47.14 47.25 47.25 47.25 47.33 47.39 47.52 47.74 47.74 47.91 47.96 47.96 47.96 48.06 48.20 48.20 48.20 48.21 48.32 48.41 48.42 48.42 48.46 48.58 48.58 48.60 48.61 48.73 48.89 49.07 49.07 49.13 49.20 49.41 49.44 49.53 49.63 49.63 49.71 49.72 49.74 49.83 50.15 50.38 50.48 50.48 50.75 50.75 50.76 50.85 50.85 50.90 50.95 51.14 51.14 51.23 51.32 51.32 51.37 51.37 51.45 51.45 51.48 51.48 51.50 51.56 51.85 51.89 51.89 51.91 52.08 52.41 52.41 52.57 52.61 52.70 52.70 52.83 52.83 52.87 53.06 53.82 53.82 54.53 54.85 55.19 55.19 55.24 55.44 55.84 55.84 56.23 57.91 58.42 58.42 58.44 58.84 59.15 60.13 60.13 60.15 61.48 61.63 62.34 62.34 62.37 62.52 62.77 62.77 62.98 63.75 63.84 64.10 64.28 64.47 65.09 65.09 67.95 68.79 97.93 98.39 98.89 98.94 99.66 99.70 104.01 104.23 104.23 104.35 104.35 104.45 104.45 104.56 104.87 104.94 104.94 105.01 105.19 105.27 105.28 105.28 105.35 105.35 105.59 105.60 105.60 105.67 105.77 105.79 105.81 105.85 105.98 105.98 106.10 106.21 106.21 106.43 106.74 106.92 106.92 106.99 107.11 107.27 107.62 107.62 107.97 108.05 108.44 108.44 108.44 108.55 108.55 108.68 109.61 109.77 109.90 110.13 110.25 110.44 110.97 111.31 113.77 114.55 114.82 114.82 114.85 115.17 115.19 115.19 116.47 116.47 116.78 116.82 116.82 116.91 117.05 117.21 117.73 117.86 117.86 118.08 118.11 118.23 118.23 118.40 119.15 119.21 119.54 119.54 119.71 119.71 119.76 120.16 120.16 120.49 120.62 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32.56 32.56 32.59 32.68 32.68 32.68 32.69 32.81 32.93 33.08 33.08 33.29 33.30 33.30 33.30 33.31 33.48 33.53 33.54 33.54 33.55 33.62 33.62 33.67 33.70 33.80 33.80 33.85 33.85 33.91 33.99 33.99 34.04 34.04 34.14 34.17 34.24 34.24 34.37 34.38 34.48 34.62 34.62 34.69 34.78 34.81 34.84 35.17 35.17 35.31 35.31 35.42 35.43 35.50 35.52 35.69 35.69 36.48 36.48 36.61 36.78 37.06 37.06 37.18 38.11 38.27 39.38 39.38 40.67 40.77 41.05 41.05 41.43 41.83 41.83 42.68 43.11 43.11 43.54 43.77 43.86 44.07 44.07 44.54 44.54 44.64 44.82 45.20 45.64 45.64 45.66 45.82 45.82 46.00 46.00 46.23 46.37 46.37 46.37 46.37 46.44 46.52 46.58 46.63 46.63 46.64 47.13 47.13 47.20 47.25 47.46 47.46 47.62 47.72 47.89 47.89 48.07 48.10 48.14 48.18 48.18 48.21 48.30 48.39 48.39 48.48 48.48 48.67 48.70 48.94 48.98 48.98 49.09 49.26 49.29 49.29 49.38 49.57 49.60 49.61 49.62 49.78 50.05 50.13 50.25 50.25 50.33 50.33 50.39 50.50 50.56 50.56 50.58 50.65 50.67 50.67 50.84 50.93 50.97 50.97 51.42 51.42 51.52 51.53 51.53 51.65 51.65 51.86 51.93 51.95 52.01 52.01 52.47 52.59 52.88 52.88 53.03 53.05 53.27 53.27 53.46 53.54 53.54 53.73 54.61 54.61 54.87 55.59 56.62 56.95 56.95 57.21 57.21 57.21 57.73 58.00 58.74 59.27 59.54 59.54 60.31 60.31 60.59 61.01 61.96 61.96 62.32 62.32 62.45 62.98 63.23 63.23 63.26 65.18 65.49 65.49 65.50 65.96 65.96 68.00 68.66 99.21 99.32 99.32 99.72 100.37 100.40 100.40 100.49 100.88 100.88 101.13 101.40 103.67 103.74 103.74 103.91 103.99 103.99 104.07 104.13 104.20 104.30 104.34 104.34 104.76 104.76 105.18 105.26 105.81 105.81 105.90 105.94 106.06 106.06 106.67 107.39 107.98 108.02 108.08 108.08 108.20 108.22 108.24 108.24 108.32 108.32 108.33 108.57 108.57 108.65 108.71 108.74 108.87 108.87 108.96 109.05 109.37 109.37 109.38 109.63 109.73 109.73 113.45 113.55 114.29 114.44 114.44 115.38 115.38 115.76 115.76 115.82 115.87 116.16 116.62 116.73 117.12 117.12 117.34 117.34 117.37 117.86 118.33 118.69 118.69 118.78 119.02 119.03 119.41 119.41 119.59 120.39 120.39 120.41 120.75 120.93 120.93 121.27 121.65 121.73 121.73 121.76 121.76 121.99 122.00 122.23 122.27 122.36 122.52 122.52 122.56 122.62 123.03 123.10 123.14 123.30 123.30 123.38 123.38 123.46 123.72 123.74 123.74 124.03 124.03 124.17 124.45 124.45 124.46 124.60 124.60 124.62 124.62 124.86 125.00 125.00 125.31 125.38 125.55 125.58 125.59 125.63 125.63 125.97 126.06 126.07 126.07 126.34 126.35 126.48 126.54 126.92 126.92 127.09 127.31 8 1 -23.41 -22.93 -22.92 -22.92 -22.70 -22.70 -22.66 -22.63 -22.62 -22.62 -22.59 -22.44 -22.35 -22.35 -22.34 -22.34 -22.33 -22.33 -22.32 -22.31 -22.31 -22.30 -22.29 -22.27 -22.25 -22.25 -22.25 -22.25 -22.25 -22.23 -22.22 -22.22 -11.75 -11.45 -11.45 -11.42 -11.42 -11.42 -11.42 -11.40 -11.39 -11.38 -11.38 -11.37 -11.37 -11.37 -11.35 -11.35 -11.34 -11.34 -11.33 -11.33 -11.33 -11.32 -11.31 -11.31 -11.30 -11.30 -11.30 -11.30 -11.29 -11.29 -11.27 -11.27 -11.25 -11.25 -11.25 -11.24 -11.22 -11.22 -11.22 -11.21 -11.21 -11.20 -11.19 -11.18 -11.17 -11.17 -11.15 -11.15 -11.05 -11.04 -11.04 -11.00 -11.00 -11.00 -11.00 -10.99 -10.98 -10.98 -10.97 -10.95 -10.95 -10.94 -10.93 -10.93 -10.92 -10.91 -10.89 -10.89 -10.89 -10.89 -10.88 -10.86 -10.86 -10.81 -10.81 -10.81 -10.79 -10.79 -10.79 -10.78 -10.78 -10.76 -10.76 -10.76 -10.75 -10.75 -10.74 -10.74 -10.73 -10.73 -10.71 -10.71 -10.71 -10.68 -10.68 -10.64 -10.54 -10.54 -10.54 -10.54 -10.54 -10.51 -10.51 -10.50 -10.50 -10.50 -10.48 -10.48 -10.46 -10.45 -10.45 -10.45 -10.45 -10.44 -10.43 -10.42 -10.42 -10.42 -10.39 -10.39 -10.39 -10.38 -10.37 -10.37 -10.36 -10.36 -10.36 -10.36 -10.36 -10.35 -10.35 -10.34 -10.34 -10.34 -10.34 -10.33 -10.33 -10.32 -10.31 -10.29 -10.29 -10.29 -10.29 -10.27 -10.27 -10.27 -10.27 -10.25 -10.25 -10.25 -10.24 -10.23 -10.21 -10.21 -10.21 -9.92 -9.64 -9.58 -9.58 -9.57 -9.51 -9.51 -9.42 -9.35 -9.34 -9.32 -9.32 -9.31 -9.31 -9.30 -9.30 -9.30 -9.30 -9.28 -9.24 -9.24 -9.24 -9.23 -9.23 -8.44 -8.44 -8.44 -8.13 -8.13 -8.13 -8.10 -8.06 -8.03 -7.97 -7.88 -7.85 -7.85 -7.70 -7.68 -7.68 -7.64 -7.58 -7.58 -7.58 -7.54 -7.54 -7.54 -7.47 -7.47 -7.47 -7.45 -7.44 -7.44 -7.42 -7.41 -7.41 -7.30 -7.30 -7.24 -7.24 -7.12 -7.11 -7.11 -7.09 -7.06 -7.05 -7.03 -7.03 -7.02 -7.02 -7.00 -6.99 -6.99 -6.99 -6.89 -6.89 -6.85 -6.84 -6.84 -6.81 -6.41 -6.33 -6.33 -6.18 -6.12 -6.12 -6.11 -6.10 -6.06 -6.06 -6.00 -6.00 -5.93 -5.93 -5.93 -5.93 -2.49 -2.46 -2.46 -2.45 -2.44 -2.41 -2.41 -2.41 0.28 0.28 0.28 0.33 0.35 0.35 0.37 0.40 0.51 0.55 0.55 0.58 0.60 0.60 0.62 0.62 0.65 0.65 0.66 0.66 0.72 0.72 0.75 0.94 2.50 2.51 2.51 2.59 2.69 2.69 2.71 2.79 2.79 2.82 2.88 2.95 2.96 2.97 2.98 2.98 2.98 3.04 3.04 3.08 3.09 3.09 3.09 3.49 4.62 4.63 4.63 4.71 4.88 4.88 4.92 4.98 5.47 5.53 5.61 5.76 5.78 5.78 5.86 5.86 5.99 6.01 6.01 6.04 6.19 6.24 6.28 6.34 6.35 6.35 6.39 6.39 6.39 6.44 6.44 6.59 7.46 7.66 7.66 7.73 7.99 8.03 8.05 8.06 8.06 8.11 8.11 8.14 8.14 8.22 8.22 8.24 8.25 8.29 8.31 8.31 8.33 8.35 8.35 8.38 8.39 8.39 8.39 8.54 8.54 8.56 8.58 8.64 8.66 8.66 8.66 8.78 8.78 8.78 8.78 8.90 9.98 10.33 14.45 14.45 14.83 15.09 15.09 15.44 18.05 18.05 18.09 18.19 18.19 18.23 18.26 18.26 18.26 18.31 18.42 18.51 18.66 18.68 18.68 20.05 20.05 20.24 21.93 21.95 22.93 22.93 23.03 23.55 23.68 23.73 23.73 24.11 24.22 25.16 25.16 27.50 28.54 28.58 28.58 28.67 28.67 28.73 29.07 29.94 30.04 30.04 30.05 30.07 30.26 30.27 30.27 30.31 30.34 30.34 30.53 30.53 30.56 30.58 30.60 30.61 30.64 30.64 30.66 30.73 30.81 30.84 30.84 30.99 31.05 31.29 31.33 31.33 31.35 31.37 31.37 31.41 31.41 31.41 31.56 31.56 31.56 31.63 31.64 31.64 31.67 31.67 31.67 31.71 31.72 31.86 31.87 31.97 31.97 31.98 31.99 32.04 32.05 32.05 32.22 32.33 32.35 32.37 32.37 32.40 32.51 32.55 32.65 32.66 32.66 32.66 32.68 33.11 33.11 33.27 33.27 33.41 33.41 33.47 33.47 33.51 33.51 33.51 33.52 33.66 33.67 33.71 33.71 33.71 33.73 33.75 33.75 34.08 34.27 34.27 34.48 34.54 34.54 34.57 34.61 34.64 34.67 34.73 34.74 34.74 34.85 34.97 34.97 35.10 35.13 35.13 35.18 35.26 35.26 35.26 35.28 35.28 35.36 35.41 35.41 35.52 35.52 35.61 35.61 35.73 38.03 38.03 38.39 40.91 40.97 41.08 41.08 41.30 41.34 41.53 41.53 41.61 41.66 41.66 41.76 41.88 41.90 41.90 41.92 41.92 41.94 42.02 42.37 43.50 43.50 43.69 44.51 44.96 46.08 46.09 46.09 46.37 46.69 46.88 46.95 46.95 46.96 47.10 47.12 47.21 47.21 47.30 47.43 47.43 47.51 47.58 47.61 47.61 47.70 47.70 47.73 47.73 47.77 47.80 47.80 47.83 47.95 47.95 48.06 48.09 48.22 48.26 48.31 48.33 48.34 48.58 48.58 48.76 48.80 48.80 48.81 49.06 49.10 49.10 49.14 49.17 49.29 49.29 49.45 49.47 49.63 49.63 49.74 50.20 50.21 50.49 50.63 50.63 50.81 50.83 50.83 50.90 50.93 50.94 50.94 50.98 50.99 51.16 51.27 51.27 51.52 51.52 51.52 51.57 51.58 51.85 51.85 51.88 52.05 52.20 52.22 52.22 52.22 52.45 52.45 52.50 52.53 52.53 52.70 53.36 53.36 53.83 54.64 54.72 54.76 54.76 55.33 56.17 56.33 56.93 56.93 59.64 60.47 60.83 60.83 60.92 61.00 61.00 61.25 61.44 61.54 61.60 61.60 61.68 61.69 61.69 61.82 61.82 61.89 61.92 62.08 62.41 62.55 63.12 63.12 63.38 65.87 65.87 67.99 68.72 100.49 100.55 100.55 100.69 100.81 100.83 100.83 101.06 101.06 101.14 101.19 101.20 101.21 101.21 101.26 101.29 101.39 101.39 101.55 102.05 102.05 102.17 103.70 103.73 106.76 106.86 106.86 106.89 107.07 107.07 107.25 107.25 107.60 107.71 107.91 107.91 107.94 107.96 108.04 108.07 108.19 108.19 108.27 108.28 108.28 108.35 108.35 108.39 108.39 108.42 108.52 108.59 108.61 108.63 108.63 108.65 108.80 108.80 108.82 109.25 109.25 109.25 113.58 114.74 114.74 115.13 115.34 115.35 115.39 115.39 115.60 115.69 115.71 115.72 115.74 115.94 115.95 116.06 116.11 116.11 116.13 116.13 116.35 117.40 117.67 117.67 119.55 119.76 119.76 120.38 120.61 120.61 120.65 120.91 121.39 121.75 122.09 122.09 122.24 122.30 122.32 122.34 122.40 122.41 122.42 122.42 122.45 122.57 122.59 122.59 122.73 122.73 122.94 122.94 123.27 123.42 123.47 123.47 123.52 123.58 123.58 123.72 123.77 123.77 123.87 123.88 123.90 123.98 124.02 124.02 124.02 124.14 124.19 124.32 124.32 124.34 124.58 124.58 124.61 125.15 125.16 125.71 126.00 126.41 126.42 126.51 126.66 126.66 126.87 127.07 127.16 127.22 127.53 127.55 127.55 siesta: Fermi energy = -3.594131 eV siesta: PDOS info: siesta: e1, e2, sigma, nhist: -15.00 eV 10.00 eV 0.10 eV 500 siesta: Program's energy decomposition (eV): siesta: Ebs = -6274.447466 siesta: Eions = 70769.615775 siesta: Ena = 5962.261856 siesta: Ekin = 58055.666840 siesta: Enl = -43183.566904 siesta: DEna = -95.409995 siesta: DUscf = 25.002382 siesta: DUext = 0.000000 siesta: Exc = -10047.585994 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -60053.248028 siesta: Etot = -60053.247590 siesta: FreeEng = -60053.262705 siesta: Final energy (eV): siesta: Band Struct. = -6274.447466 siesta: Kinetic = 58055.666840 siesta: Hartree = 19025.007180 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -10047.585994 siesta: Ion-electron = -89400.374952 siesta: Ion-ion = -37685.960664 siesta: Ekinion = 0.000000 siesta: Total = -60053.247590 siesta: Stress tensor (static) (eV/Ang**3): siesta: 0.019786 0.000009 0.000008 siesta: 0.000009 0.001255 0.000002 siesta: 0.000008 0.000002 0.001254 siesta: Cell volume = 831.129733 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: -0.00008094 -0.00007921 Ry/Bohr**3 siesta: -0.00743145 -0.00727296 eV/Ang**3 siesta: -11.90663161 -11.65268973 kBar (Free)E+ p_basis*V_orbitals = -60026.236889 (Free)Eharris+ p_basis*V_orbitals = -60026.237382 Hirshfeld Net Atomic Populations: Atom # Qatom Species 1 0.330 Zn 2 0.340 Zn 3 0.341 Zn 4 0.340 Zn 5 -0.350 O 6 -0.348 O 7 -0.348 O 8 -0.350 O 9 0.352 Zn 10 0.353 Zn 11 0.341 Zn 12 0.339 Zn 13 -0.348 O 14 -0.322 O 15 -0.350 O 16 -0.348 O 17 0.353 Zn 18 0.339 Zn 19 0.349 Zn 20 0.339 Zn 21 -0.350 O 22 -0.348 O 23 -0.348 O 24 -0.322 O 25 0.339 Zn 26 0.353 Zn 27 0.349 Zn 28 0.340 Zn 29 -0.348 O 30 -0.351 O 31 -0.350 O 32 -0.348 O 33 0.352 Zn 34 0.339 Zn 35 0.341 Zn 36 0.353 Zn 37 -0.348 O 38 -0.350 O 39 -0.322 O 40 -0.348 O 41 0.342 Zn 42 0.353 Zn 43 0.341 Zn 44 0.353 Zn 45 -0.350 O 46 -0.348 O 47 -0.348 O 48 -0.350 O 49 0.339 Zn 50 0.340 Zn 51 0.349 Zn 52 0.353 Zn 53 -0.348 O 54 -0.350 O 55 -0.351 O 56 -0.348 O 57 0.353 Zn 58 0.349 Zn 59 0.353 Zn 60 -0.322 O 61 -0.348 O 62 -0.348 O 63 -0.350 O 64 0.344 Al Voronoi Net Atomic Populations: Atom # Qatom Species 1 0.407 Zn 2 0.418 Zn 3 0.419 Zn 4 0.418 Zn 5 -0.430 O 6 -0.426 O 7 -0.426 O 8 -0.431 O 9 0.431 Zn 10 0.429 Zn 11 0.419 Zn 12 0.417 Zn 13 -0.427 O 14 -0.400 O 15 -0.429 O 16 -0.427 O 17 0.431 Zn 18 0.417 Zn 19 0.426 Zn 20 0.417 Zn 21 -0.429 O 22 -0.427 O 23 -0.427 O 24 -0.400 O 25 0.416 Zn 26 0.429 Zn 27 0.426 Zn 28 0.418 Zn 29 -0.426 O 30 -0.431 O 31 -0.430 O 32 -0.426 O 33 0.431 Zn 34 0.417 Zn 35 0.419 Zn 36 0.429 Zn 37 -0.427 O 38 -0.429 O 39 -0.400 O 40 -0.427 O 41 0.422 Zn 42 0.429 Zn 43 0.419 Zn 44 0.429 Zn 45 -0.431 O 46 -0.426 O 47 -0.426 O 48 -0.430 O 49 0.416 Zn 50 0.418 Zn 51 0.426 Zn 52 0.429 Zn 53 -0.426 O 54 -0.430 O 55 -0.431 O 56 -0.426 O 57 0.429 Zn 58 0.426 Zn 59 0.429 Zn 60 -0.400 O 61 -0.427 O 62 -0.427 O 63 -0.429 O 64 0.476 Al Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e * Maximum dynamic memory allocated : Node 0 = 103 MB * Maximum dynamic memory allocated : Node 1 = 99 MB * Maximum dynamic memory allocated : Node 2 = 96 MB * Maximum dynamic memory allocated : Node 3 = 96 MB * Maximum dynamic memory allocated : Node 4 = 98 MB * Maximum dynamic memory allocated : Node 5 = 97 MB * Maximum dynamic memory allocated : Node 6 = 96 MB * Maximum dynamic memory allocated : Node 7 = 95 MB * Maximum dynamic memory allocated : Node 8 = 97 MB * Maximum dynamic memory allocated : Node 9 = 96 MB * Maximum dynamic memory allocated : Node 10 = 95 MB * Maximum dynamic memory allocated : Node 11 = 95 MB * Maximum memory occured during cdiag timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 23698.242 23698.242 100.00 timer: Setup 1 23.992 23.992 0.10 timer: bands 1 0.011 0.011 0.00 timer: writewave 2 40.776 81.552 0.34 timer: KSV_init 1 0.007 0.007 0.00 timer: IterMD 18 1270.058 22861.050 96.47 timer: hsparse 18 1.415 25.465 0.11 timer: overlap 18 1.404 25.277 0.11 timer: IterSCF 122 173.097 21117.813 89.11 timer: kinefsm 36 0.904 32.545 0.14 timer: nlefsm 36 14.946 538.048 2.27 timer: DHSCF 141 44.524 6277.891 26.49 timer: DHSCF1 1 2.166 2.166 0.01 timer: DHSCF2 18 86.794 1562.286 6.59 timer: REORD 1177 0.002 2.419 0.01 timer: POISON 159 0.314 49.988 0.21 timer: DHSCF3 141 29.424 4148.809 17.51 timer: rhoofd 141 12.952 1826.262 7.71 timer: cellXC 141 2.315 326.346 1.38 timer: vmat 140 12.718 1780.570 7.51 timer: MolMec 36 0.000 0.007 0.00 timer: diagon 122 120.702 14725.620 62.14 timer: c-eigval 976 5.613 5478.250 23.12 timer: c-buildHS 976 0.041 39.677 0.17 timer: cdiag 1969 6.221 12249.823 51.69 timer: cdiag1 1969 0.741 1458.069 6.15 timer: cdiag2 1969 2.341 4609.747 19.45 timer: cdiag3 1969 2.791 5495.681 23.19 timer: cdiag4 1968 0.145 286.142 1.21 timer: c-eigvec 984 6.875 6764.772 28.55 timer: c-buildD 976 2.598 2535.888 10.70 timer: DHSCF4 18 31.281 563.059 2.38 timer: dfscf 18 26.446 476.035 2.01 timer: overfsm 18 0.412 7.415 0.03 timer: pdos 1 554.630 554.630 2.34 timer: optical 1 120.947 120.947 0.51 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 1980.703 1980.703 100.00 elaps: Setup 1 2.063 2.063 0.10 elaps: bands 1 0.001 0.001 0.00 elaps: writewave 2 3.421 6.843 0.35 elaps: KSV_init 1 0.001 0.001 0.00 elaps: IterMD 18 106.147 1910.653 96.46 elaps: hsparse 18 0.142 2.547 0.13 elaps: overlap 18 0.138 2.475 0.12 elaps: IterSCF 122 14.466 1764.901 89.10 elaps: kinefsm 36 0.091 3.279 0.17 elaps: nlefsm 36 1.415 50.953 2.57 elaps: DHSCF 141 3.728 525.698 26.54 elaps: DHSCF1 1 0.183 0.183 0.01 elaps: DHSCF2 18 7.238 130.284 6.58 elaps: REORD 1177 0.000 0.216 0.01 elaps: POISON 159 0.026 4.190 0.21 elaps: DHSCF3 141 2.454 346.071 17.47 elaps: rhoofd 141 1.122 158.168 7.99 elaps: cellXC 141 0.193 27.169 1.37 elaps: vmat 140 1.061 148.512 7.50 elaps: MolMec 36 0.000 0.000 0.00 elaps: diagon 122 10.083 1230.071 62.10 elaps: c-eigval 976 0.468 457.083 23.08 elaps: c-buildHS 976 0.004 3.961 0.20 elaps: cdiag 1969 0.513 1009.480 50.97 elaps: cdiag1 1969 0.062 121.787 6.15 elaps: cdiag2 1969 0.195 384.585 19.42 elaps: cdiag3 1969 0.233 458.654 23.16 elaps: cdiag4 1968 0.010 20.043 1.01 elaps: c-eigvec 984 0.562 552.908 27.91 elaps: c-buildD 976 0.229 223.471 11.28 elaps: DHSCF4 18 2.723 49.015 2.47 elaps: dfscf 18 2.308 41.553 2.10 elaps: overfsm 18 0.044 0.796 0.04 elaps: pdos 1 56.321 56.321 2.84 elaps: optical 1 0.004 0.004 0.00 >> End of run: 31-MAY-2017 17:23:55