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 17:15:24 *********************** * 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 10.01970292 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: 4.73253 4.34177 0.00703 2 2 siesta: 0.00767 4.34177 4.34177 2 3 siesta: 4.73253 0.00704 4.34177 2 4 siesta: 2.37128 2.17548 2.17548 1 5 siesta: 7.10620 6.51945 2.17999 1 6 siesta: 7.10620 2.17999 6.51945 1 7 siesta: 2.37619 6.51945 6.51945 1 8 siesta: -0.00000 -0.00000 8.68555 2 9 siesta: 4.74117 4.34970 8.65304 2 10 siesta: -0.00767 4.34177 13.02933 2 11 siesta: 4.73253 -0.00704 13.02933 2 12 siesta: 2.40085 2.20261 10.84698 1 13 siesta: 7.31502 6.71103 10.66007 1 14 siesta: 7.11130 2.20261 15.16849 1 15 siesta: 2.40085 6.52412 15.16849 1 16 siesta: 9.46725 -0.00000 -0.00000 2 17 siesta: 14.20197 4.34177 -0.00704 2 18 siesta: 9.43181 4.34970 4.34970 2 19 siesta: 14.20197 -0.00704 4.34177 2 20 siesta: 11.82320 2.20261 2.20261 1 21 siesta: 16.53366 6.52413 2.20261 1 22 siesta: 16.53366 2.20261 6.52412 1 23 siesta: 11.61948 6.71103 6.71103 1 24 siesta: 9.46725 0.00000 8.68555 2 25 siesta: 14.19333 4.34970 8.71806 2 26 siesta: 9.50269 4.34970 13.02140 2 27 siesta: 14.20197 0.00704 13.02933 2 28 siesta: 11.82830 2.17999 10.85165 1 29 siesta: 16.55832 6.51945 10.85165 1 30 siesta: 16.56323 2.17548 15.19562 1 31 siesta: 11.82830 6.51945 15.19111 1 32 siesta: -0.00000 8.68555 -0.00000 2 33 siesta: 4.73253 13.02933 -0.00704 2 34 siesta: -0.00767 13.02933 4.34177 2 35 siesta: 4.74117 8.65304 4.34970 2 36 siesta: 2.40085 10.84697 2.20261 1 37 siesta: 7.11130 15.16849 2.20261 1 38 siesta: 7.31502 10.66007 6.71103 1 39 siesta: 2.40085 15.16849 6.52412 1 40 siesta: 0.00000 8.68555 8.68555 2 41 siesta: 4.74117 13.02141 8.71806 2 42 siesta: 0.00768 13.02933 13.02933 2 43 siesta: 4.74117 8.71806 13.02140 2 44 siesta: 2.37619 10.85165 10.85165 1 45 siesta: 7.10621 15.19112 10.85165 1 46 siesta: 7.10621 10.85165 15.19111 1 47 siesta: 2.37127 15.19562 15.19562 1 48 siesta: 9.46725 8.68555 0.00000 2 49 siesta: 14.20197 13.02933 0.00704 2 50 siesta: 9.50269 13.02141 4.34970 2 51 siesta: 14.19333 8.71806 4.34970 2 52 siesta: 11.82829 10.85165 2.17999 1 53 siesta: 16.56323 15.19562 2.17548 1 54 siesta: 16.55832 10.85165 6.51946 1 55 siesta: 11.82830 15.19111 6.51946 1 56 siesta: 14.19333 13.02140 8.65304 2 57 siesta: 9.43181 13.02140 13.02140 2 58 siesta: 14.19333 8.65304 13.02140 2 59 siesta: 11.61947 10.66007 10.66007 1 60 siesta: 16.53365 15.16849 10.84699 1 61 siesta: 16.53365 10.84698 15.16849 1 62 siesta: 11.82321 15.16849 15.16849 1 63 siesta: 9.46725 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 0.165919 0.000000 0.000000 0.125000 siesta: 3 0.000000 0.180852 0.000000 0.125000 siesta: 4 0.165919 0.180852 0.000000 0.125000 siesta: 5 0.000000 0.000000 0.180852 0.125000 siesta: 6 0.165919 0.000000 0.180852 0.125000 siesta: 7 0.000000 0.180852 0.180852 0.125000 siesta: 8 0.165919 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 New_DM. Step: 1 Initializing Density Matrix... InitMesh: MESH = 96 x 90 x 90 = 777600 InitMesh: Mesh cutoff (required, used) = 250.000 253.708 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 = 72 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -6109.713402 siesta: Eions = 70769.615775 siesta: Ena = 5966.696294 siesta: Ekin = 57982.740268 siesta: Enl = -43154.950834 siesta: DEna = -0.001508 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -10031.367516 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -60096.827165 siesta: Etot = -60006.499071 siesta: FreeEng = -60006.499071 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -60096.8272 -60006.4991 -60006.4991 1.8331 -4.4198 timer: Routine,Calls,Time,% = IterSCF 1 337.595 86.83 elaps: Routine,Calls,Wall,% = IterSCF 1 28.762 87.09 Dipole moment in 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 -60244.7944 -59969.5780 -59969.5943 0.9017 -0.5572 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 3 -60064.7777 -60020.1300 -60020.1408 0.7364 -3.0396 Dipole moment in unit cell = 0.0000 0.0000 0.0000 D Electric field for dipole correction = 0.000000 0.000000 0.000000 Ry/Bohr/e siesta: 4 -60061.6624 -60020.7543 -60020.7674 0.8131 -3.1449 Dipole moment in 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 -60060.0347 -60032.2564 -60032.2697 0.3150 -4.1111 Dipole moment in 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 -60053.6896 -60033.5388 -60033.5537 0.1836 -3.8324 Dipole moment in 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 -60053.2941 -60034.3964 -60034.4109 0.1553 -3.7886 Dipole moment in 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 -60052.8658 -60041.8877 -60041.9022 0.0607 -3.7038 Dipole moment in 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 -60052.8336 -60042.7504 -60042.7653 0.0575 -3.6980 Dipole moment in 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 -60052.6949 -60048.0280 -60048.0429 0.0110 -3.6475 Dipole moment in 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 -60052.6947 -60048.2260 -60048.2406 0.0105 -3.6477 Dipole moment in 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 -60052.6944 -60051.0507 -60051.0653 0.0039 -3.6481 Dipole moment in 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 -60052.6935 -60052.2905 -60052.3052 0.0010 -3.6486 Dipole moment in 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 -60052.6934 -60052.4237 -60052.4383 0.0012 -3.6490 Dipole moment in 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 -60052.6933 -60052.6367 -60052.6514 0.0005 -3.6485 Dipole moment in 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 -60052.6933 -60052.6367 -60052.6514 0.0004 -3.6487 Dipole moment in 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) = -60052.6901 siesta: E_KS - E_eggbox = -60052.6901 siesta: Atomic forces (eV/Ang): 1 0.000010 0.000020 0.000028 2 -0.005410 0.006572 -0.029535 3 -0.014175 0.009650 0.009639 4 -0.005410 -0.029509 0.006572 5 -0.013285 0.031168 0.031150 6 -0.003986 0.014902 0.044663 7 -0.003980 0.044671 0.014894 8 0.037194 -0.014145 -0.014126 9 -0.000014 -0.000012 0.000005 10 0.029809 -0.060566 -0.138078 11 0.014187 0.009640 -0.009649 12 -0.005405 0.029514 -0.006566 13 -0.010910 0.007468 0.008053 14 0.237569 0.083115 -0.083115 15 0.036462 0.027686 -0.027708 16 -0.010923 -0.008048 -0.007479 17 0.000003 -0.000035 -0.000026 18 0.005411 0.006560 0.029542 19 -0.163819 -0.068883 -0.068881 20 0.005400 0.029511 0.006566 21 -0.036400 0.027669 0.027678 22 0.010914 -0.008092 0.007491 23 0.010916 0.007466 -0.008025 24 -0.237569 0.083131 0.083124 25 0.000007 0.000024 -0.000005 26 -0.029783 -0.060569 0.138066 27 0.163803 -0.068885 0.068887 28 0.005420 -0.029482 -0.006563 29 0.003917 0.044750 -0.015000 30 -0.037189 -0.014132 0.014115 31 0.013273 0.031192 -0.031142 32 0.003966 0.014912 -0.044648 33 -0.000015 0.000006 -0.000016 34 -0.005420 -0.006570 0.029539 35 0.014181 -0.009645 0.009638 36 0.029804 -0.138085 -0.060565 37 -0.010923 0.008106 0.007476 38 0.036479 -0.027714 0.027687 39 0.237571 -0.083132 0.083123 40 -0.010935 -0.007477 -0.008010 41 0.000027 0.000001 -0.000002 42 0.029819 0.060564 0.138060 43 -0.014135 -0.009643 -0.009642 44 0.029812 0.138061 0.060570 45 0.037147 0.014106 0.014109 46 -0.003894 -0.044767 -0.014986 47 -0.003890 -0.014988 -0.044751 48 -0.013266 -0.031205 -0.031155 49 0.000003 -0.000004 0.000024 50 0.005415 -0.006567 -0.029500 51 0.164986 0.069716 -0.069725 52 -0.029797 0.138073 -0.060581 53 0.003932 -0.014995 0.044747 54 0.013272 -0.031164 0.031174 55 -0.037187 0.014113 -0.014132 56 0.003915 -0.044759 0.015002 57 -0.029811 0.060570 -0.138055 58 -0.164981 0.069718 0.069729 59 -0.029806 -0.138065 0.060580 60 -0.237564 -0.083107 -0.083111 61 0.010930 -0.007491 0.008017 62 0.010938 0.008039 -0.007476 63 -0.036478 -0.027691 -0.027703 64 -0.000011 -0.000012 -0.000016 ---------------------------------------- Tot 0.000119 0.001255 -0.000024 ---------------------------------------- Max 0.237571 Res 0.059183 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.237571 constrained Stress-tensor-Voigt (kbar): 66.20 22.18 22.18 0.00 0.00 0.00 (Free)E + p*V (eV/cell) -60072.1791 Target enthalpy (eV/cell) -60052.7047 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 6.777 1.863 -0.040 1.747 1.747 1.719 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 6 6.779 1.860 -0.039 1.748 1.746 1.722 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 7 6.779 1.860 -0.039 1.746 1.748 1.722 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 8 6.779 1.861 -0.039 1.749 1.749 1.717 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 13 6.771 1.862 -0.039 1.743 1.748 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 14 6.752 1.822 -0.022 1.735 1.735 1.715 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.772 1.862 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 16 6.771 1.862 -0.039 1.748 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 21 6.772 1.862 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 22 6.771 1.862 -0.039 1.748 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 23 6.771 1.862 -0.039 1.743 1.748 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 24 6.752 1.822 -0.022 1.735 1.735 1.715 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.779 1.860 -0.039 1.746 1.748 1.722 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 30 6.779 1.861 -0.039 1.749 1.749 1.717 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 31 6.777 1.863 -0.040 1.747 1.747 1.719 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 32 6.779 1.860 -0.039 1.748 1.746 1.722 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 37 6.771 1.862 -0.039 1.748 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 38 6.772 1.862 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 39 6.752 1.822 -0.022 1.735 1.735 1.715 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.771 1.862 -0.039 1.743 1.748 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 45 6.779 1.861 -0.039 1.749 1.749 1.717 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 46 6.779 1.860 -0.039 1.746 1.748 1.722 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 47 6.779 1.860 -0.039 1.748 1.746 1.722 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 48 6.777 1.863 -0.040 1.747 1.747 1.719 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 53 6.779 1.860 -0.039 1.748 1.746 1.722 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 54 6.777 1.863 -0.040 1.747 1.747 1.719 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 55 6.779 1.861 -0.039 1.749 1.749 1.717 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 56 6.779 1.860 -0.039 1.746 1.748 1.722 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 60 6.752 1.822 -0.022 1.735 1.735 1.715 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.771 1.862 -0.039 1.743 1.748 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 62 6.771 1.862 -0.039 1.748 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 63 6.772 1.862 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094 0.005 0.005 0.007 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 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.235 2 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 3 11.235 0.471 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 9 11.243 0.486 0.159 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.218 0.236 10 11.224 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.217 0.233 11 11.235 0.471 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 17 11.242 0.483 0.160 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.232 18 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 19 11.221 0.455 0.178 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 20 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 25 11.229 0.462 0.169 1.975 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.221 0.234 26 11.224 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.217 0.233 27 11.221 0.455 0.178 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 28 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 33 11.243 0.486 0.159 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.218 0.223 0.236 34 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 35 11.235 0.471 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.224 0.460 0.175 1.974 1.975 1.983 1.973 1.981 0.007 0.006 0.005 0.008 0.006 0.217 0.221 0.233 41 11.227 0.462 0.168 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 42 11.224 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.217 0.233 43 11.235 0.471 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.224 0.460 0.175 1.974 1.975 1.983 1.973 1.981 0.007 0.006 0.005 0.008 0.006 0.217 0.221 0.233 49 11.229 0.462 0.169 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.224 0.234 50 11.235 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 51 11.221 0.455 0.178 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 52 11.224 0.460 0.175 1.974 1.975 1.983 1.973 1.981 0.007 0.006 0.005 0.008 0.006 0.217 0.221 0.233 57 11.224 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.217 0.233 58 11.221 0.455 0.178 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 59 11.224 0.460 0.175 1.974 1.975 1.983 1.973 1.981 0.007 0.006 0.005 0.008 0.006 0.217 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.138 0.564 0.027 0.211 0.211 0.228 0.094 0.094 0.095 0.129 0.118 0.118 0.129 0.122 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 83 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.00000025 0.00000043 0.00000066 2 1 Zn 0.24987652 0.25002952 0.00001314 2 2 Zn 0.00023267 0.25007034 0.25007017 2 3 Zn 0.24987651 0.00001362 0.25002954 2 4 Zn 0.12507409 0.12564912 0.12564897 1 5 O 0.37525605 0.37550217 0.12608758 1 6 O 0.37525611 0.12608767 0.37550210 1 7 O 0.12594770 0.37511693 0.37511718 1 8 O -0.00000028 -0.00000033 0.50000015 2 9 Zn 0.25076132 0.24959507 0.49629688 2 10 Zn -0.00023249 0.25007022 0.74992966 2 11 Zn 0.24987656 -0.00001370 0.74997057 2 12 Zn 0.12666480 0.12689661 0.62453341 1 13 O 0.38922423 0.38743541 0.61256441 1 14 O 0.37601739 0.12716474 0.87283500 1 15 O 0.12666455 0.37546665 0.87310317 1 16 O 0.50000005 -0.00000063 -0.00000047 2 17 Zn 0.75012352 0.25002940 -0.00001309 2 18 Zn 0.49613467 0.24948476 0.24948477 2 19 Zn 0.75012334 -0.00001376 0.25002943 2 20 Zn 0.62398305 0.12716449 0.12716467 1 21 O 0.87333539 0.37546629 0.12689685 1 22 O 0.87333539 0.12689656 0.37546662 1 23 O 0.61077571 0.38743564 0.38743553 1 24 O 0.50000016 0.00000053 0.49999987 2 25 Zn 0.74923911 0.24959509 0.50370295 2 26 Zn 0.50386519 0.24948478 0.75051530 2 27 Zn 0.75012365 0.00001443 0.74997064 2 28 Zn 0.62474310 0.12608893 0.62449637 1 29 O 0.87405235 0.37511713 0.62488270 1 30 O 0.87492607 0.12564944 0.87435130 1 31 O 0.62474373 0.37550236 0.87391257 1 32 O -0.00000027 0.50000016 -0.00000033 2 33 Zn 0.24987640 0.74997049 -0.00001318 2 34 Zn -0.00023264 0.74992969 0.25007019 2 35 Zn 0.25076123 0.49629662 0.24959508 2 36 Zn 0.12666455 0.62453371 0.12689675 1 37 O 0.37601740 0.87283498 0.12716486 1 38 O 0.38922425 0.61256421 0.38743555 1 39 O 0.12666450 0.87310331 0.37546684 1 40 O 0.00000050 0.50000011 0.49999995 2 41 Zn 0.25076150 0.75040502 0.50370285 2 42 Zn 0.00023352 0.74992977 0.74992979 2 43 Zn 0.25076142 0.50370312 0.75040495 2 44 Zn 0.12594741 0.62488253 0.62488248 1 45 O 0.37525726 0.87391109 0.62449660 1 46 O 0.37525727 0.62449663 0.87391120 1 47 O 0.12507416 0.87435054 0.87435116 1 48 O 0.50000006 0.50000001 0.00000054 2 49 Zn 0.75012356 0.74997057 0.00001398 2 50 Zn 0.50387950 0.75052635 0.24947370 2 51 Zn 0.74923889 0.50370325 0.24959501 2 52 Zn 0.62474315 0.62449644 0.12608896 1 53 O 0.87492601 0.87435107 0.12564923 1 54 O 0.87405235 0.62488270 0.37511715 1 55 O 0.62474306 0.87391112 0.37550366 1 56 O 0.74923865 0.75040496 0.49629733 2 57 Zn 0.49612058 0.75052629 0.75052634 2 58 Zn 0.74923871 0.49629694 0.75040503 2 59 Zn 0.61077553 0.61256430 0.61256425 1 60 O 0.87333550 0.87310306 0.62453342 1 61 O 0.87333553 0.62453359 0.87310320 1 62 O 0.62398290 0.87283503 0.87283486 1 63 O 0.49999978 0.49999972 0.49999969 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7263 -60052.8442 -60052.8588 0.0467 -3.6644 Dipole moment in 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 -60052.7663 -60052.6676 -60052.6800 0.0283 -3.6457 Dipole moment in 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 -60052.7051 -60052.7725 -60052.7873 0.0110 -3.6528 Dipole moment in 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 -60052.7056 -60052.7609 -60052.7747 0.0070 -3.6523 Dipole moment in 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 -60052.7038 -60052.7143 -60052.7281 0.0027 -3.6548 Dipole moment in 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 -60052.7020 -60052.7026 -60052.7162 0.0020 -3.6554 Dipole moment in 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 -60052.7020 -60052.6979 -60052.7114 0.0013 -3.6560 Dipole moment in 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 -60052.7017 -60052.6995 -60052.7128 0.0004 -3.6556 Dipole moment in 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) = -60052.6995 siesta: Atomic forces (eV/Ang): 1 0.000026 0.000051 0.000039 2 -0.004598 -0.009957 -0.048568 3 -0.050589 0.007103 0.007141 4 -0.004644 -0.048592 -0.009938 5 0.028058 -0.014402 -0.014371 6 -0.011643 -0.012190 -0.159987 7 -0.011641 -0.159972 -0.012141 8 -0.034571 0.013555 0.013592 9 -0.000023 -0.000037 0.000019 10 0.098308 0.154090 0.089255 11 0.050594 0.007132 -0.007129 12 -0.004677 0.048638 0.009918 13 0.032326 0.017325 -0.043694 14 -0.176837 -0.193251 0.193225 15 0.016114 -0.011854 0.011768 16 0.032323 0.043719 -0.017343 17 0.000013 0.000149 -0.000035 18 0.004594 -0.009928 0.048566 19 0.073423 0.137504 0.137457 20 0.004669 0.048646 -0.009900 21 -0.016207 -0.011825 -0.011717 22 -0.032306 0.043731 0.017343 23 -0.032314 0.017324 0.043657 24 0.176802 -0.193274 -0.193245 25 -0.000002 0.000078 -0.000026 26 -0.098245 0.154131 -0.089270 27 -0.073383 0.137547 -0.137473 28 0.004636 -0.048490 0.009880 29 0.011719 -0.160077 0.012244 30 0.034571 0.013561 -0.013580 31 -0.028031 -0.014461 0.014370 32 0.011649 -0.012176 0.159995 33 -0.000030 0.000030 -0.000019 34 -0.004686 0.009880 0.048684 35 0.050622 -0.007125 0.007151 36 0.098473 0.089419 0.154179 37 0.032308 -0.043755 0.017293 38 0.016157 0.011897 -0.011934 39 -0.176585 0.193381 -0.193454 40 0.032327 -0.017309 0.043666 41 0.000015 -0.000017 -0.000013 42 0.098446 -0.154263 -0.089481 43 -0.050563 -0.007138 -0.007141 44 0.098267 -0.089327 -0.154176 45 -0.034455 -0.013546 -0.013514 46 -0.012046 0.160408 0.012061 47 -0.012056 0.012044 0.160370 48 0.028106 0.014456 0.014414 49 0.000005 -0.000159 0.000036 50 0.004730 0.009903 -0.048670 51 -0.075095 -0.138704 0.138764 52 -0.098214 -0.089357 0.154196 53 0.012043 0.012068 -0.160378 54 -0.028105 0.014389 -0.014419 55 0.034532 -0.013574 0.013542 56 0.012012 0.160400 -0.012097 57 -0.098426 -0.154283 0.089487 58 0.075116 -0.138715 -0.138759 59 -0.098498 0.089391 -0.154201 60 0.176562 0.193359 0.193421 61 -0.032314 -0.017279 -0.043646 62 -0.032293 -0.043650 -0.017292 63 -0.016122 0.011875 0.011960 64 0.000033 0.000462 0.000031 ---------------------------------------- Tot 0.000383 -0.001041 0.000114 ---------------------------------------- Max 0.193454 Res 0.079301 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.193454 constrained Stress-tensor-Voigt (kbar): 64.14 20.84 20.84 -0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60071.3548 Target enthalpy (eV/cell) -60052.7129 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 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.783 1.861 -0.040 1.749 1.749 1.725 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.783 1.861 -0.040 1.749 1.749 1.725 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.780 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 13 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 14 6.754 1.820 -0.021 1.737 1.737 1.718 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 15 6.771 1.863 -0.039 1.743 1.743 1.719 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 16 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 21 6.771 1.863 -0.039 1.743 1.743 1.719 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 22 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 23 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 24 6.754 1.820 -0.021 1.737 1.737 1.718 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 29 6.783 1.861 -0.040 1.749 1.749 1.725 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.780 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 31 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.783 1.861 -0.040 1.749 1.749 1.725 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 38 6.771 1.863 -0.039 1.743 1.743 1.719 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 39 6.754 1.820 -0.021 1.737 1.737 1.718 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 40 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 45 6.780 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 46 6.783 1.861 -0.040 1.749 1.749 1.725 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.783 1.861 -0.040 1.749 1.749 1.725 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.783 1.861 -0.040 1.749 1.749 1.725 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.780 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 56 6.783 1.861 -0.040 1.749 1.749 1.725 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.754 1.820 -0.021 1.737 1.737 1.718 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 61 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 62 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 63 6.771 1.863 -0.039 1.743 1.743 1.719 -0.096 -0.096 -0.094 0.005 0.005 0.007 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 0.477 0.163 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.235 2 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 3 11.233 0.468 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 9 11.245 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.219 0.236 10 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.233 0.468 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 17 11.247 0.487 0.160 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.233 18 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 19 11.216 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.230 20 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 25 11.225 0.462 0.169 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.220 0.233 26 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.216 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.230 28 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 33 11.245 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.219 0.223 0.236 34 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 35 11.233 0.468 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.225 0.464 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.235 42 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.233 0.468 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.225 0.462 0.169 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.222 0.233 50 11.238 0.473 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 51 11.216 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.230 52 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.216 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.230 59 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.110 0.526 0.030 0.210 0.210 0.229 0.092 0.092 0.091 0.130 0.120 0.123 0.130 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 85 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.00000019 0.00000030 0.00000048 2 1 Zn 0.24990843 0.24998727 0.00020300 2 2 Zn 0.00031626 0.25000831 0.25000821 2 3 Zn 0.24990842 0.00020331 0.24998729 2 4 Zn 0.12515245 0.12544876 0.12544873 1 5 O 0.37527956 0.37540638 0.12580046 1 6 O 0.37527958 0.12580050 0.37540636 1 7 O 0.12572834 0.37520786 0.37520799 1 8 O -0.00000020 -0.00000025 0.50000012 2 9 Zn 0.25058551 0.24998442 0.49718450 2 10 Zn -0.00031616 0.25000825 0.74999168 2 11 Zn 0.24990843 -0.00020343 0.75001278 2 12 Zn 0.12672914 0.12684860 0.62448164 1 13 O 0.38782315 0.38690111 0.61309870 1 14 O 0.37580235 0.12698676 0.87301311 1 15 O 0.12672897 0.37551839 0.87315125 1 16 O 0.50000003 -0.00000040 -0.00000031 2 17 Zn 0.75009161 0.24998723 -0.00020300 2 18 Zn 0.49710081 0.24992757 0.24992757 2 19 Zn 0.75009149 -0.00020347 0.24998722 2 20 Zn 0.62419772 0.12698662 0.12698675 1 21 O 0.87327102 0.37551831 0.12684870 1 22 O 0.87327101 0.12684856 0.37551821 1 23 O 0.61217680 0.38690124 0.38690118 1 24 O 0.50000012 0.00000038 0.49999990 2 25 Zn 0.74941476 0.24998445 0.50281541 2 26 Zn 0.50289914 0.24992760 0.75007247 2 27 Zn 0.75009169 0.00020395 0.75001284 2 28 Zn 0.62471999 0.12580126 0.62459280 1 29 O 0.87427168 0.37520797 0.62479196 1 30 O 0.87484779 0.12544893 0.87455149 1 31 O 0.62472034 0.37540650 0.87419959 1 32 O -0.00000018 0.50000012 -0.00000022 2 33 Zn 0.24990837 0.75001273 -0.00020307 2 34 Zn -0.00031628 0.74999169 0.25000823 2 35 Zn 0.25058546 0.49718429 0.24998442 2 36 Zn 0.12672897 0.62448161 0.12684869 1 37 O 0.37580226 0.87301313 0.12698688 1 38 O 0.38782315 0.61309861 0.38690121 1 39 O 0.12672899 0.87315137 0.37551833 1 40 O 0.00000034 0.50000010 0.49999997 2 41 Zn 0.25058564 0.75001569 0.50281535 2 42 Zn 0.00031688 0.74999175 0.74999178 2 43 Zn 0.25058560 0.50281561 0.75001559 2 44 Zn 0.12572833 0.62479185 0.62479178 1 45 O 0.37528022 0.87419887 0.62459293 1 46 O 0.37528021 0.62459297 0.87419887 1 47 O 0.12515240 0.87455114 0.87455143 1 48 O 0.50000004 0.50000003 0.00000038 2 49 Zn 0.75009163 0.75001278 0.00020361 2 50 Zn 0.50290648 0.75007819 0.24992192 2 51 Zn 0.74941462 0.50281566 0.24998445 2 52 Zn 0.62471996 0.62459283 0.12580131 1 53 O 0.87484774 0.87455140 0.12544883 1 54 O 0.87427167 0.62479198 0.37520800 1 55 O 0.62471997 0.87419885 0.37540722 1 56 O 0.74941447 0.75001560 0.49718480 2 57 Zn 0.49709357 0.75007812 0.75007810 2 58 Zn 0.74941450 0.49718448 0.75001560 2 59 Zn 0.61217658 0.61309854 0.61309852 1 60 O 0.87327104 0.87315121 0.62448188 1 61 O 0.87327103 0.62448191 0.87315126 1 62 O 0.62419803 0.87301304 0.87301295 1 63 O 0.49999985 0.49999980 0.49999979 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7226 -60052.6340 -60052.6474 0.0233 -3.6487 Dipole moment in 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 -60052.7347 -60052.7085 -60052.7230 0.0151 -3.6592 Dipole moment in 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 -60052.7183 -60052.6730 -60052.6861 0.0050 -3.6529 Dipole moment in 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 -60052.7176 -60052.6749 -60052.6888 0.0057 -3.6522 Dipole moment in 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 -60052.7179 -60052.7047 -60052.7187 0.0014 -3.6518 Dipole moment in 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 -60052.7174 -60052.7159 -60052.7299 0.0006 -3.6514 Dipole moment in 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 -60052.7173 -60052.7160 -60052.7301 0.0006 -3.6514 Dipole moment in 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 -60052.7175 -60052.7170 -60052.7311 0.0002 -3.6516 Dipole moment in 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) = -60052.7169 siesta: Atomic forces (eV/Ang): 1 0.000016 0.000029 0.000030 2 -0.011669 0.000572 -0.047246 3 -0.033148 0.008615 0.008632 4 -0.011682 -0.047223 0.000596 5 0.007088 0.007457 0.007457 6 -0.009014 -0.000333 -0.059643 7 -0.009018 -0.059623 -0.000310 8 -0.000036 -0.001032 -0.001003 9 -0.000020 -0.000023 0.000010 10 0.067339 0.052843 -0.032463 11 0.033168 0.008625 -0.008627 12 -0.011702 0.047260 -0.000596 13 0.010880 0.011994 -0.018813 14 0.046568 -0.056904 0.056878 15 0.026630 0.006516 -0.006526 16 0.010882 0.018836 -0.012013 17 0.000013 0.000065 -0.000030 18 0.011665 0.000581 0.047251 19 -0.073759 0.034590 0.034572 20 0.011693 0.047261 0.000606 21 -0.026655 0.006493 0.006545 22 -0.010900 0.018844 0.012004 23 -0.010886 0.011990 0.018821 24 -0.046574 -0.056925 -0.056902 25 -0.000001 0.000048 -0.000013 26 -0.067298 0.052866 0.032443 27 0.073765 0.034615 -0.034581 28 0.011688 -0.047165 -0.000628 29 0.009049 -0.059686 0.000373 30 0.000065 -0.001032 0.000992 31 -0.007075 0.007441 -0.007467 32 0.009009 -0.000328 0.059649 33 -0.000018 0.000022 -0.000022 34 -0.011718 -0.000615 0.047308 35 0.033177 -0.008621 0.008633 36 0.067428 -0.032376 0.052895 37 0.010875 -0.018831 0.011980 38 0.026660 -0.006466 0.006438 39 0.046706 0.057008 -0.057046 40 0.010865 -0.012005 0.018816 41 0.000026 -0.000013 -0.000011 42 0.067416 -0.052944 0.032331 43 -0.033125 -0.008633 -0.008626 44 0.067328 0.032414 -0.052890 45 0.000021 0.001043 0.001047 46 -0.009220 0.059874 0.000295 47 -0.009209 0.000282 0.059850 48 0.007104 -0.007426 -0.007445 49 0.000004 -0.000085 0.000026 50 0.011733 -0.000621 -0.047265 51 0.072843 -0.035260 0.035281 52 -0.067290 0.032407 0.052897 53 0.009205 0.000307 -0.059845 54 -0.007108 -0.007464 0.007470 55 0.000033 0.001018 -0.001012 56 0.009227 0.059851 -0.000306 57 -0.067402 -0.052945 -0.032321 58 -0.072821 -0.035259 -0.035281 59 -0.067441 -0.032375 -0.052901 60 -0.046714 0.057019 0.057027 61 -0.010869 -0.011985 -0.018801 62 -0.010885 -0.018820 -0.011993 63 -0.026667 -0.006457 -0.006419 64 0.000006 0.000235 0.000005 ---------------------------------------- Tot 0.000246 -0.000452 0.000113 ---------------------------------------- Max 0.073765 Res 0.031864 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.073765 constrained Stress-tensor-Voigt (kbar): 65.16 21.52 21.52 -0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60071.7900 Target enthalpy (eV/cell) -60052.7310 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 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.781 1.861 -0.039 1.749 1.748 1.723 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.781 1.861 -0.039 1.748 1.749 1.723 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.779 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 13 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 14 6.753 1.821 -0.022 1.736 1.736 1.716 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 16 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 21 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 22 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 23 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 24 6.753 1.821 -0.022 1.736 1.736 1.716 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.781 1.861 -0.039 1.748 1.749 1.723 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.779 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 31 6.776 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.781 1.861 -0.039 1.749 1.748 1.723 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 38 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 39 6.753 1.821 -0.022 1.736 1.736 1.716 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 45 6.779 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 46 6.781 1.861 -0.039 1.748 1.749 1.723 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.781 1.861 -0.039 1.749 1.748 1.723 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.776 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.781 1.861 -0.039 1.749 1.748 1.723 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.776 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.779 1.861 -0.039 1.750 1.750 1.717 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 56 6.781 1.861 -0.039 1.748 1.749 1.723 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.753 1.821 -0.022 1.736 1.736 1.716 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 62 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 63 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 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 11.236 0.473 0.164 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.235 2 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.235 3 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.235 9 11.244 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.219 0.236 10 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.235 17 11.245 0.485 0.160 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.233 18 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.235 19 11.219 0.451 0.180 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 20 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.235 25 11.227 0.462 0.169 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.220 0.234 26 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.219 0.451 0.180 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 28 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.235 33 11.244 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.219 0.223 0.236 34 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.235 35 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.226 0.463 0.167 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.236 42 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.227 0.462 0.169 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.223 0.234 50 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.235 51 11.219 0.451 0.180 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 52 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.223 0.460 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.219 0.451 0.180 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 59 11.223 0.460 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.124 0.544 0.029 0.210 0.210 0.229 0.093 0.093 0.093 0.130 0.119 0.120 0.130 0.124 mulliken: Qtot = 567.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0122 * Maximum dynamic memory allocated = 85 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.00000038 0.00000068 0.00000088 2 1 Zn 0.24977617 0.25000863 -0.00039796 2 2 Zn -0.00005694 0.25012756 0.25012763 2 3 Zn 0.24977603 -0.00039732 0.25000892 2 4 Zn 0.12519831 0.12560369 0.12560362 1 5 O 0.37517780 0.37543639 0.12522758 1 6 O 0.37517779 0.12522786 0.37543662 1 7 O 0.12580532 0.37516413 0.37516463 1 8 O -0.00000044 -0.00000054 0.50000024 2 9 Zn 0.25134578 0.25044439 0.49650458 2 10 Zn 0.00005728 0.25012758 0.74987230 2 11 Zn 0.24977585 0.00039763 0.74999116 2 12 Zn 0.12681927 0.12700109 0.62428726 1 13 O 0.38880010 0.38644635 0.61355316 1 14 O 0.37615431 0.12712317 0.87287655 1 15 O 0.12681909 0.37571304 0.87299851 1 16 O 0.50000017 0.00000026 -0.00000070 2 17 Zn 0.75022382 0.25000867 0.00039802 2 18 Zn 0.49599527 0.25016238 0.25016218 2 19 Zn 0.75022397 0.00039761 0.25000895 2 20 Zn 0.62384563 0.12712273 0.12712346 1 21 O 0.87318069 0.37571296 0.12700136 1 22 O 0.87318083 0.12700100 0.37571275 1 23 O 0.61119978 0.38644628 0.38644647 1 24 O 0.50000012 0.00000097 0.49999975 2 25 Zn 0.74865497 0.25044468 0.50349508 2 26 Zn 0.50400471 0.25016269 0.74983776 2 27 Zn 0.75022415 -0.00039597 0.74999086 2 28 Zn 0.62482197 0.12522810 0.62456302 1 29 O 0.87419500 0.37516427 0.62483517 1 30 O 0.87480203 0.12560374 0.87439650 1 31 O 0.62482200 0.37543660 0.87477258 1 32 O -0.00000040 0.50000038 -0.00000051 2 33 Zn 0.24977559 0.74999089 0.00039860 2 34 Zn 0.00005724 0.74987239 0.25012766 2 35 Zn 0.25134663 0.49650534 0.25044499 2 36 Zn 0.12681902 0.62428714 0.12700105 1 37 O 0.37615457 0.87287722 0.12712241 1 38 O 0.38880154 0.61355451 0.38644486 1 39 O 0.12681892 0.87299874 0.37571285 1 40 O 0.00000067 0.49999996 0.49999984 2 41 Zn 0.25134672 0.74955457 0.50349374 2 42 Zn -0.00005600 0.74987232 0.74987242 2 43 Zn 0.25134575 0.50349494 0.74955509 2 44 Zn 0.12580580 0.62483561 0.62483560 1 45 O 0.37517652 0.87477413 0.62456230 1 46 O 0.37517663 0.62456218 0.87477390 1 47 O 0.12519847 0.87439646 0.87439666 1 48 O 0.50000009 0.49999906 0.00000073 2 49 Zn 0.75022456 0.74999087 -0.00039748 2 50 Zn 0.50400494 0.74983770 0.25016263 2 51 Zn 0.74865489 0.50349494 0.25044500 2 52 Zn 0.62482360 0.62456231 0.12522634 1 53 O 0.87480164 0.87439639 0.12560393 1 54 O 0.87419468 0.62483548 0.37516453 1 55 O 0.62482380 0.87477386 0.37543777 1 56 O 0.74865355 0.74955448 0.49650653 2 57 Zn 0.49599534 0.74983764 0.74983739 2 58 Zn 0.74865318 0.49650559 0.74955500 2 59 Zn 0.61119812 0.61355462 0.61355469 1 60 O 0.87318107 0.87299878 0.62428756 1 61 O 0.87318090 0.62428741 0.87299875 1 62 O 0.62384564 0.87287729 0.87287759 1 63 O 0.49999989 0.50000243 0.49999982 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7346 -60052.7471 -60052.7612 0.0055 -3.6498 Dipole moment in 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 -60052.7410 -60052.7270 -60052.7416 0.0047 -3.6518 Dipole moment in 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 -60052.7325 -60052.7388 -60052.7529 0.0027 -3.6505 Dipole moment in 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 -60052.7318 -60052.7358 -60052.7502 0.0010 -3.6502 Dipole moment in 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 -60052.7321 -60052.7331 -60052.7476 0.0013 -3.6502 Dipole moment in 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 -60052.7316 -60052.7311 -60052.7456 0.0003 -3.6502 Dipole moment in 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) = -60052.7311 siesta: Atomic forces (eV/Ang): 1 0.000023 0.000014 0.000058 2 -0.028595 -0.024759 -0.056095 3 -0.072051 -0.008642 -0.008659 4 -0.028539 -0.056161 -0.024886 5 0.007153 -0.001580 -0.001576 6 -0.015649 -0.012420 -0.031107 7 -0.015639 -0.031177 -0.012452 8 0.008595 0.014748 0.014635 9 -0.000034 -0.000040 0.000031 10 0.090731 -0.019285 0.032280 11 0.072090 -0.008656 0.008661 12 -0.028651 0.056051 0.024808 13 0.029908 0.037330 -0.047724 14 -0.024679 -0.000413 0.000477 15 0.030908 0.019637 -0.019610 16 0.029984 0.047670 -0.037343 17 0.000019 0.000028 -0.000065 18 0.028583 -0.024786 0.056091 19 0.043313 -0.034582 -0.034532 20 0.028634 0.056047 -0.024819 21 -0.030910 0.019670 0.019612 22 -0.029921 0.047652 0.037343 23 -0.029893 0.037360 0.047661 24 0.024693 -0.000406 -0.000458 25 0.000015 0.000096 -0.000026 26 -0.090696 -0.019296 -0.032258 27 -0.043301 -0.034597 0.034524 28 0.028550 -0.056074 0.024936 29 0.015673 -0.031151 0.012435 30 -0.008612 0.014768 -0.014620 31 -0.007090 -0.001572 0.001624 32 0.015674 -0.012430 0.031120 33 -0.000042 0.000012 -0.000045 34 -0.028637 0.024841 0.056108 35 0.072043 0.008661 -0.008660 36 0.090735 0.032180 -0.019367 37 0.029929 -0.047747 0.037393 38 0.030911 -0.019639 0.019731 39 -0.024867 0.000537 -0.000454 40 0.030004 -0.037347 0.047673 41 0.000068 0.000013 -0.000007 42 0.090762 0.019414 -0.032177 43 -0.071935 0.008684 0.008664 44 0.090754 -0.032260 0.019329 45 0.008548 -0.014679 -0.014751 46 -0.015503 0.030928 0.012497 47 -0.015474 0.012556 0.030993 48 0.007085 0.001619 0.001620 49 0.000005 -0.000058 0.000056 50 0.028629 0.024949 -0.056167 51 -0.043104 0.034673 -0.034708 52 -0.090692 -0.032256 -0.019314 53 0.015517 0.012531 -0.030967 54 -0.007061 0.001629 -0.001619 55 -0.008549 -0.014656 0.014752 56 0.015483 0.030926 -0.012510 57 -0.090703 0.019416 0.032170 58 0.043082 0.034668 0.034711 59 -0.090746 0.032165 0.019349 60 0.024893 0.000513 0.000464 61 -0.029999 -0.037364 -0.047635 62 -0.029948 -0.047697 -0.037402 63 -0.030878 -0.019651 -0.019756 64 0.000006 -0.000333 -0.000017 ---------------------------------------- Tot 0.000603 0.000272 0.000020 ---------------------------------------- Max 0.090762 Res 0.033171 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.090762 constrained Stress-tensor-Voigt (kbar): 64.38 21.21 21.21 -0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60071.5559 Target enthalpy (eV/cell) -60052.7456 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 6.775 1.863 -0.040 1.745 1.745 1.718 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.783 1.861 -0.040 1.749 1.747 1.725 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.783 1.861 -0.040 1.747 1.749 1.725 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.779 1.861 -0.039 1.750 1.750 1.715 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 13 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 14 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 16 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 21 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 22 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 23 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 24 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.783 1.861 -0.040 1.747 1.749 1.725 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.779 1.861 -0.039 1.750 1.750 1.715 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 31 6.775 1.863 -0.040 1.745 1.745 1.718 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.783 1.861 -0.040 1.749 1.747 1.725 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 38 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 39 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 45 6.779 1.861 -0.039 1.750 1.750 1.715 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 46 6.783 1.861 -0.040 1.747 1.749 1.725 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.783 1.861 -0.040 1.749 1.747 1.725 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.775 1.863 -0.040 1.745 1.745 1.718 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.783 1.861 -0.040 1.749 1.747 1.725 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.775 1.863 -0.040 1.745 1.745 1.718 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.779 1.861 -0.039 1.750 1.750 1.715 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 56 6.783 1.861 -0.040 1.747 1.749 1.725 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.771 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 62 6.771 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 63 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 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 0.477 0.163 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.235 2 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.235 3 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.235 9 11.244 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.005 0.223 0.218 0.236 10 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.235 17 11.244 0.484 0.160 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.233 18 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.235 19 11.217 0.449 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 20 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.235 25 11.223 0.457 0.171 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.220 0.234 26 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.217 0.449 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 28 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.235 33 11.244 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.008 0.005 0.218 0.223 0.236 34 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.235 35 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.225 0.464 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.236 42 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.223 0.457 0.171 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.223 0.234 50 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.235 51 11.217 0.449 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 52 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.217 0.449 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 59 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.130 0.544 0.029 0.211 0.211 0.231 0.093 0.093 0.091 0.130 0.121 0.121 0.130 0.124 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 86 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.00000068 0.00000128 0.00000152 2 1 Zn 0.24956456 0.25004280 -0.00135949 2 2 Zn -0.00065407 0.25031836 0.25031869 2 3 Zn 0.24956420 -0.00135834 0.25004353 2 4 Zn 0.12527170 0.12585159 0.12585144 1 5 O 0.37501500 0.37548442 0.12431098 1 6 O 0.37501493 0.12431163 0.37548503 1 7 O 0.12592850 0.37509417 0.37509525 1 8 O -0.00000082 -0.00000101 0.50000044 2 9 Zn 0.25256221 0.25118034 0.49541671 2 10 Zn 0.00065479 0.25031852 0.74968129 2 11 Zn 0.24956372 0.00135934 0.74995656 2 12 Zn 0.12696348 0.12724508 0.62397625 1 13 O 0.39036323 0.38571873 0.61428031 1 14 O 0.37671745 0.12734142 0.87265804 1 15 O 0.12696328 0.37602449 0.87275413 1 16 O 0.50000039 0.00000131 -0.00000133 2 17 Zn 0.75043536 0.25004297 0.00135967 2 18 Zn 0.49422642 0.25053809 0.25053756 2 19 Zn 0.75043594 0.00135934 0.25004373 2 20 Zn 0.62328227 0.12734050 0.12734221 1 21 O 0.87303616 0.37602440 0.12724561 1 22 O 0.87303653 0.12724490 0.37602401 1 23 O 0.60963655 0.38571835 0.38571893 1 24 O 0.50000012 0.00000192 0.49999950 2 25 Zn 0.74743931 0.25118104 0.50458256 2 26 Zn 0.50577361 0.25053885 0.74946224 2 27 Zn 0.75043610 -0.00135584 0.74995570 2 28 Zn 0.62498513 0.12431103 0.62451536 1 29 O 0.87407233 0.37509436 0.62490431 1 30 O 0.87472882 0.12585144 0.87414851 1 31 O 0.62498467 0.37548474 0.87568936 1 32 O -0.00000076 0.50000079 -0.00000097 2 33 Zn 0.24956314 0.74995594 0.00136128 2 34 Zn 0.00065487 0.74968151 0.25031874 2 35 Zn 0.25256450 0.49541901 0.25118190 2 36 Zn 0.12696310 0.62397599 0.12724481 1 37 O 0.37671826 0.87265977 0.12733927 1 38 O 0.39036696 0.61428394 0.38571470 1 39 O 0.12696280 0.87275452 0.37602407 1 40 O 0.00000118 0.49999974 0.49999963 2 41 Zn 0.25256444 0.74881678 0.50457917 2 42 Zn -0.00065262 0.74968123 0.74968145 2 43 Zn 0.25256199 0.50458188 0.74881830 2 44 Zn 0.12592975 0.62490563 0.62490570 1 45 O 0.37501060 0.87569454 0.62451328 1 46 O 0.37501090 0.62451292 0.87569394 1 47 O 0.12527219 0.87414898 0.87414902 1 48 O 0.50000017 0.49999750 0.00000128 2 49 Zn 0.75043724 0.74995582 -0.00135924 2 50 Zn 0.50576247 0.74945291 0.25054777 2 51 Zn 0.74743932 0.50458179 0.25118189 2 52 Zn 0.62498941 0.62451346 0.12430638 1 53 O 0.87472788 0.87414837 0.12585209 1 54 O 0.87407149 0.62490509 0.37509497 1 55 O 0.62498991 0.87569388 0.37548664 1 56 O 0.74743608 0.74881670 0.49542130 2 57 Zn 0.49423818 0.74945288 0.74945226 2 58 Zn 0.74743508 0.49541935 0.74881804 2 59 Zn 0.60963259 0.61428435 0.61428455 1 60 O 0.87303711 0.87275487 0.62397664 1 61 O 0.87303670 0.62397622 0.87275475 1 62 O 0.62328182 0.87266008 0.87266103 1 63 O 0.49999994 0.50000664 0.49999986 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7247 -60052.7470 -60052.7615 0.0089 -3.6500 Dipole moment in 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 -60052.7413 -60052.7046 -60052.7195 0.0088 -3.6519 Dipole moment in 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 -60052.7185 -60052.7310 -60052.7454 0.0043 -3.6501 Dipole moment in 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 -60052.7169 -60052.7271 -60052.7419 0.0021 -3.6498 Dipole moment in 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 -60052.7176 -60052.7190 -60052.7338 0.0021 -3.6496 Dipole moment in 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 -60052.7170 -60052.7158 -60052.7306 0.0006 -3.6498 Dipole moment in 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 -60052.7170 -60052.7157 -60052.7306 0.0006 -3.6498 Dipole moment in 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 -60052.7170 -60052.7162 -60052.7311 0.0002 -3.6498 Dipole moment in 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) = -60052.7162 siesta: Atomic forces (eV/Ang): 1 -0.000057 -0.000076 0.000039 2 -0.040876 -0.042145 -0.098980 3 -0.126696 -0.040036 -0.040056 4 -0.040812 -0.098892 -0.042284 5 0.007872 -0.017685 -0.017689 6 -0.026553 -0.037560 -0.000232 7 -0.026484 -0.000326 -0.037660 8 0.025171 0.037277 0.036967 9 -0.000068 -0.000077 0.000051 10 0.059610 -0.153637 0.176932 11 0.126765 -0.040040 0.040073 12 -0.040905 0.098830 0.042366 13 0.059132 0.073217 -0.090832 14 -0.143393 0.083132 -0.082936 15 0.034473 0.037404 -0.037245 16 0.059202 0.090645 -0.073030 17 0.000024 -0.000012 -0.000110 18 0.040853 -0.042228 0.098965 19 0.343850 -0.161127 -0.160975 20 0.040882 0.098815 -0.042390 21 -0.034433 0.037465 0.037171 22 -0.059104 0.090595 0.073076 23 -0.059125 0.073245 0.090743 24 0.143431 0.083174 0.083008 25 0.000028 0.000170 -0.000040 26 -0.059678 -0.153697 -0.176826 27 -0.343848 -0.161191 0.160966 28 0.040882 -0.098815 0.042442 29 0.026439 -0.000193 0.037532 30 -0.025202 0.037330 -0.036921 31 -0.007809 -0.017677 0.017813 32 0.026546 -0.037530 0.000224 33 -0.000082 -0.000010 -0.000086 34 -0.040826 0.042464 0.098835 35 0.126627 0.040063 -0.040083 36 0.059036 0.176220 -0.153804 37 0.059225 -0.090859 0.073403 38 0.034452 -0.037425 0.037742 39 -0.144169 -0.083034 0.083211 40 0.059398 -0.073164 0.090694 41 0.000142 0.000042 -0.000005 42 0.059136 0.153989 -0.176071 43 -0.126426 0.040164 0.040105 44 0.059717 -0.176735 0.153827 45 0.025002 -0.037167 -0.037385 46 -0.025896 -0.000565 0.037792 47 -0.025891 0.037944 -0.000404 48 0.007700 0.017763 0.017804 49 0.000028 0.000072 0.000066 50 0.040897 0.042526 -0.098804 51 -0.341448 0.162376 -0.162545 52 -0.059698 -0.176696 -0.153795 53 0.025932 0.037857 0.000448 54 -0.007624 0.017826 -0.017810 55 -0.025028 -0.037065 0.037314 56 0.025876 -0.000526 -0.037740 57 -0.059053 0.153969 0.176031 58 0.341366 0.162376 0.162574 59 -0.059023 0.176169 0.153764 60 0.144243 -0.083079 -0.083206 61 -0.059349 -0.073264 -0.090655 62 -0.059261 -0.090798 -0.073415 63 -0.034339 -0.037484 -0.037793 64 0.000005 -0.001256 -0.000054 ---------------------------------------- Tot 0.000784 0.001046 0.000121 ---------------------------------------- Max 0.343850 Res 0.092769 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.343850 constrained Stress-tensor-Voigt (kbar): 63.82 20.80 20.80 -0.00 -0.00 -0.00 (Free)E + p*V (eV/cell) -60071.2995 Target enthalpy (eV/cell) -60052.7311 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 6.773 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.785 1.861 -0.040 1.751 1.745 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.785 1.861 -0.040 1.745 1.751 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.778 1.861 -0.040 1.752 1.752 1.712 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 13 6.770 1.863 -0.039 1.743 1.746 1.713 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 14 6.753 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.771 1.862 -0.039 1.743 1.743 1.716 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 16 6.770 1.863 -0.039 1.746 1.743 1.713 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 21 6.771 1.862 -0.039 1.743 1.743 1.716 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 22 6.770 1.863 -0.039 1.746 1.743 1.713 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 23 6.770 1.863 -0.039 1.743 1.746 1.713 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 24 6.753 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.785 1.861 -0.040 1.745 1.751 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.778 1.861 -0.040 1.752 1.752 1.712 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 31 6.773 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.785 1.861 -0.040 1.751 1.745 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.770 1.863 -0.039 1.746 1.743 1.713 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 38 6.771 1.862 -0.039 1.743 1.743 1.716 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 39 6.753 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.770 1.863 -0.039 1.743 1.746 1.713 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 45 6.778 1.861 -0.040 1.752 1.752 1.712 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 46 6.785 1.861 -0.040 1.745 1.751 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.785 1.861 -0.040 1.751 1.745 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.773 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.785 1.861 -0.040 1.751 1.745 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.773 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.778 1.861 -0.040 1.752 1.752 1.712 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 56 6.785 1.861 -0.040 1.745 1.751 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.753 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.770 1.863 -0.039 1.743 1.746 1.713 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 62 6.770 1.863 -0.039 1.746 1.743 1.713 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 63 6.771 1.862 -0.039 1.743 1.743 1.716 -0.096 -0.096 -0.093 0.005 0.005 0.007 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 0.482 0.160 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.236 2 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.224 0.235 3 11.234 0.470 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.221 0.235 9 11.243 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.005 0.223 0.218 0.236 10 11.226 0.463 0.175 1.972 1.975 1.982 1.974 1.981 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.234 0.470 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.221 0.235 17 11.242 0.482 0.160 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.232 18 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.224 0.235 19 11.215 0.445 0.183 1.974 1.972 1.982 1.974 1.980 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.230 20 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.221 0.235 25 11.218 0.450 0.174 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.219 0.233 26 11.226 0.463 0.175 1.972 1.975 1.982 1.974 1.981 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.215 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.230 28 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.221 0.235 33 11.243 0.487 0.158 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.008 0.005 0.218 0.223 0.236 34 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.224 0.235 35 11.234 0.470 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.226 0.463 0.175 1.974 1.975 1.983 1.972 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 41 11.226 0.466 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.219 0.219 0.236 42 11.226 0.463 0.175 1.972 1.975 1.982 1.974 1.981 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.234 0.470 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.226 0.463 0.175 1.974 1.975 1.983 1.972 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 49 11.218 0.450 0.174 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.219 0.222 0.233 50 11.236 0.470 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.224 0.235 51 11.215 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.230 52 11.226 0.463 0.175 1.974 1.975 1.983 1.972 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 57 11.226 0.463 0.175 1.972 1.975 1.982 1.974 1.981 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.215 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.230 59 11.226 0.463 0.175 1.974 1.975 1.983 1.972 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.141 0.544 0.029 0.211 0.211 0.235 0.094 0.094 0.089 0.132 0.123 0.123 0.132 0.125 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 86 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.00000044 0.00000080 0.00000101 2 1 Zn 0.24973346 0.25001553 -0.00059204 2 2 Zn -0.00017747 0.25016607 0.25016619 2 3 Zn 0.24973327 -0.00059130 0.25001590 2 4 Zn 0.12521312 0.12565373 0.12565364 1 5 O 0.37514494 0.37544609 0.12504257 1 6 O 0.37514492 0.12504292 0.37544639 1 7 O 0.12583018 0.37515001 0.37515062 1 8 O -0.00000052 -0.00000063 0.50000028 2 9 Zn 0.25159132 0.25059294 0.49628499 2 10 Zn 0.00017789 0.25016613 0.74983374 2 11 Zn 0.24973303 0.00059176 0.74998417 2 12 Zn 0.12684838 0.12705034 0.62422448 1 13 O 0.38911562 0.38629948 0.61369994 1 14 O 0.37626798 0.12716722 0.87283244 1 15 O 0.12684819 0.37577591 0.87294919 1 16 O 0.50000021 0.00000047 -0.00000083 2 17 Zn 0.75026652 0.25001559 0.00059213 2 18 Zn 0.49563823 0.25023822 0.25023795 2 19 Zn 0.75026676 0.00059174 0.25001597 2 20 Zn 0.62373191 0.12716668 0.12716762 1 21 O 0.87315152 0.37577583 0.12705066 1 22 O 0.87315170 0.12705023 0.37577557 1 23 O 0.61088425 0.38629935 0.38629962 1 24 O 0.50000012 0.00000116 0.49999970 2 25 Zn 0.74840959 0.25059332 0.50371459 2 26 Zn 0.50436176 0.25023862 0.74976196 2 27 Zn 0.75026694 -0.00058972 0.74998376 2 28 Zn 0.62485490 0.12504299 0.62455340 1 29 O 0.87417024 0.37515016 0.62484913 1 30 O 0.87478725 0.12565374 0.87434644 1 31 O 0.62485484 0.37544631 0.87495763 1 32 O -0.00000048 0.50000047 -0.00000060 2 33 Zn 0.24973271 0.74998383 0.00059292 2 34 Zn 0.00017787 0.74983386 0.25016623 2 35 Zn 0.25159246 0.49628606 0.25059373 2 36 Zn 0.12684810 0.62422433 0.12705025 1 37 O 0.37626835 0.87283333 0.12716619 1 38 O 0.38911752 0.61370175 0.38629748 1 39 O 0.12684796 0.87294944 0.37577567 1 40 O 0.00000077 0.49999991 0.49999979 2 41 Zn 0.25159251 0.74940565 0.50371284 2 42 Zn -0.00017643 0.74983375 0.74983387 2 43 Zn 0.25159125 0.50371434 0.74940637 2 44 Zn 0.12583082 0.62484975 0.62484975 1 45 O 0.37514303 0.87495991 0.62455240 1 46 O 0.37514318 0.62455224 0.87495961 1 47 O 0.12521335 0.87434651 0.87434667 1 48 O 0.50000011 0.49999875 0.00000084 2 49 Zn 0.75026749 0.74998380 -0.00059161 2 50 Zn 0.50435969 0.74976003 0.25024037 2 51 Zn 0.74840953 0.50371432 0.25059374 2 52 Zn 0.62485707 0.62455245 0.12504064 1 53 O 0.87478675 0.87434633 0.12565402 1 54 O 0.87416981 0.62484953 0.37515049 1 55 O 0.62485733 0.87495957 0.37544763 1 56 O 0.74840780 0.74940556 0.49628748 2 57 Zn 0.49564066 0.74975998 0.74975965 2 58 Zn 0.74840731 0.49628633 0.74940624 2 59 Zn 0.61088212 0.61370192 0.61370201 1 60 O 0.87315201 0.87294954 0.62422480 1 61 O 0.87315180 0.62422460 0.87294950 1 62 O 0.62373183 0.87283344 0.87283388 1 63 O 0.49999990 0.50000328 0.49999983 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7382 -60052.7002 -60052.7151 0.0163 -3.6508 Dipole moment in 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 -60052.7472 -60052.7256 -60052.7399 0.0063 -3.6492 Dipole moment in 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 -60052.7344 -60052.7175 -60052.7324 0.0073 -3.6495 Dipole moment in 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 -60052.7335 -60052.7262 -60052.7409 0.0026 -3.6498 Dipole moment in 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 -60052.7336 -60052.7280 -60052.7426 0.0018 -3.6500 Dipole moment in 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 -60052.7329 -60052.7314 -60052.7460 0.0004 -3.6500 Dipole moment in 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) = -60052.7315 siesta: Atomic forces (eV/Ang): 1 0.000017 0.000003 0.000067 2 -0.034807 -0.031674 -0.069841 3 -0.082985 -0.012864 -0.012887 4 -0.034712 -0.069808 -0.031727 5 0.009107 -0.006140 -0.006139 6 -0.015374 -0.019898 -0.025058 7 -0.015356 -0.025128 -0.019931 8 0.013526 0.018465 0.018314 9 -0.000041 -0.000049 0.000035 10 0.087548 -0.053540 0.059852 11 0.083018 -0.012877 0.012890 12 -0.034815 0.069816 0.031767 13 0.039568 0.046112 -0.057895 14 -0.050417 0.018773 -0.018710 15 0.034473 0.023874 -0.023852 16 0.039599 0.057815 -0.046029 17 0.000022 0.000013 -0.000069 18 0.034791 -0.031712 0.069831 19 0.100571 -0.058964 -0.058893 20 0.034783 0.069798 -0.031762 21 -0.034431 0.023935 0.023824 22 -0.039553 0.057789 0.046050 23 -0.039586 0.046141 0.057859 24 0.050433 0.018781 0.018696 25 0.000019 0.000119 -0.000027 26 -0.087530 -0.053564 -0.059813 27 -0.100575 -0.059009 0.058892 28 0.034740 -0.069702 0.031794 29 0.015373 -0.025059 0.019877 30 -0.013542 0.018479 -0.018291 31 -0.009038 -0.006138 0.006207 32 0.015379 -0.019882 0.025076 33 -0.000047 0.000010 -0.000052 34 -0.034830 0.031809 0.069827 35 0.082954 0.012890 -0.012889 36 0.087504 0.059675 -0.053677 37 0.039596 -0.057917 0.046217 38 0.034473 -0.023889 0.024055 39 -0.050743 -0.018694 0.018738 40 0.039697 -0.046077 0.057858 41 0.000085 0.000015 -0.000007 42 0.087500 0.053864 -0.059613 43 -0.082830 0.012928 0.012900 44 0.087582 -0.059793 0.053622 45 0.013453 -0.018381 -0.018498 46 -0.015128 0.024768 0.019953 47 -0.015140 0.020002 0.024845 48 0.009014 0.006199 0.006207 49 0.000007 -0.000043 0.000065 50 0.034829 0.031843 -0.069808 51 -0.099968 0.059324 -0.059390 52 -0.087394 -0.059779 -0.053479 53 0.015167 0.019968 -0.024804 54 -0.008954 0.006215 -0.006208 55 -0.013467 -0.018360 0.018478 56 0.015139 0.024776 -0.019924 57 -0.087439 0.053850 0.059600 58 0.099931 0.059329 0.059408 59 -0.087511 0.059649 0.053656 60 0.050777 -0.018711 -0.018749 61 -0.039662 -0.046126 -0.057795 62 -0.039603 -0.057889 -0.046208 63 -0.034444 -0.023912 -0.024069 64 0.000008 -0.000521 -0.000026 ---------------------------------------- Tot 0.000760 0.000926 0.000339 ---------------------------------------- Max 0.100575 Res 0.043265 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.100575 constrained Stress-tensor-Voigt (kbar): 64.38 21.10 21.10 0.00 0.00 0.00 (Free)E + p*V (eV/cell) -60071.5197 Target enthalpy (eV/cell) -60052.7460 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 6.774 1.863 -0.040 1.745 1.745 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.783 1.861 -0.040 1.750 1.747 1.726 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.783 1.861 -0.040 1.747 1.750 1.726 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.779 1.861 -0.039 1.751 1.751 1.715 -0.098 -0.098 -0.094 0.005 0.005 0.007 0.005 0.008 13 6.770 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 14 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 16 6.770 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 21 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 22 6.770 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 23 6.770 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 24 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.783 1.861 -0.040 1.747 1.750 1.726 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.779 1.861 -0.039 1.751 1.751 1.715 -0.098 -0.098 -0.094 0.005 0.005 0.007 0.005 0.008 31 6.774 1.863 -0.040 1.745 1.745 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.783 1.861 -0.040 1.750 1.747 1.726 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.770 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 38 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 39 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.770 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 45 6.779 1.861 -0.039 1.751 1.751 1.715 -0.098 -0.098 -0.094 0.005 0.005 0.007 0.005 0.008 46 6.783 1.861 -0.040 1.747 1.750 1.726 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.783 1.861 -0.040 1.750 1.747 1.726 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.774 1.863 -0.040 1.745 1.745 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.783 1.861 -0.040 1.750 1.747 1.726 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.774 1.863 -0.040 1.745 1.745 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.779 1.861 -0.039 1.751 1.751 1.715 -0.098 -0.098 -0.094 0.005 0.005 0.007 0.005 0.008 56 6.783 1.861 -0.040 1.747 1.750 1.726 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.753 1.821 -0.022 1.736 1.736 1.717 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.770 1.862 -0.039 1.743 1.747 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 62 6.770 1.862 -0.039 1.747 1.743 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 63 6.771 1.862 -0.039 1.743 1.743 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 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 0.478 0.162 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.235 2 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.235 3 11.234 0.470 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.235 9 11.244 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.218 0.236 10 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.234 0.470 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.235 17 11.243 0.483 0.160 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.232 18 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.235 19 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 20 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.235 25 11.222 0.456 0.171 1.975 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.220 0.233 26 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 28 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.235 33 11.244 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.218 0.223 0.236 34 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.235 35 11.234 0.470 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 41 11.226 0.465 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.236 42 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.234 0.470 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 49 11.222 0.456 0.171 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.223 0.233 50 11.236 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.235 51 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 52 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 57 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.982 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 59 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.132 0.544 0.029 0.211 0.211 0.232 0.094 0.094 0.091 0.131 0.121 0.121 0.131 0.125 mulliken: Qtot = 567.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0161 * Maximum dynamic memory allocated = 87 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 0.00000075 0.00000123 0.00000190 2 1 Zn 0.24936702 0.24981697 -0.00173045 2 2 Zn -0.00111369 0.25020498 0.25020512 2 3 Zn 0.24936730 -0.00172913 0.24981728 2 4 Zn 0.12532117 0.12577827 0.12577814 1 5 O 0.37493623 0.37533930 0.12424788 1 6 O 0.37493630 0.12424800 0.37533963 1 7 O 0.12600025 0.37523195 0.37523190 1 8 O -0.00000104 -0.00000129 0.50000066 2 9 Zn 0.25297528 0.25071557 0.49596875 2 10 Zn 0.00111458 0.25020503 0.74979488 2 11 Zn 0.24936619 0.00173011 0.75018309 2 12 Zn 0.12719983 0.12753787 0.62360921 1 13 O 0.38984815 0.38593920 0.61406034 1 14 O 0.37686980 0.12748175 0.87251789 1 15 O 0.12719984 0.37639091 0.87246197 1 16 O 0.50000051 0.00000128 -0.00000173 2 17 Zn 0.75063280 0.24981686 0.00173055 2 18 Zn 0.49508868 0.25007947 0.25007949 2 19 Zn 0.75063328 0.00172998 0.24981721 2 20 Zn 0.62313022 0.12748131 0.12748213 1 21 O 0.87279994 0.37639064 0.12753794 1 22 O 0.87280007 0.12753791 0.37639076 1 23 O 0.61015175 0.38593891 0.38593885 1 24 O 0.50000024 0.00000264 0.49999934 2 25 Zn 0.74702626 0.25071606 0.50403084 2 26 Zn 0.50491132 0.25007987 0.74992033 2 27 Zn 0.75063317 -0.00172604 0.75018249 2 28 Zn 0.62506384 0.12424798 0.62466028 1 29 O 0.87400042 0.37523223 0.62476785 1 30 O 0.87467976 0.12577816 0.87422231 1 31 O 0.62506348 0.37533972 0.87575256 1 32 O -0.00000102 0.50000082 -0.00000128 2 33 Zn 0.24936556 0.75018280 0.00173200 2 34 Zn 0.00111423 0.74979509 0.25020515 2 35 Zn 0.25297712 0.49596962 0.25071605 2 36 Zn 0.12719965 0.62360881 0.12753836 1 37 O 0.37687054 0.87251923 0.12748104 1 38 O 0.38984950 0.61406380 0.38593524 1 39 O 0.12720002 0.87246200 0.37639082 1 40 O 0.00000166 0.49999987 0.49999960 2 41 Zn 0.25297705 0.74928405 0.50402910 2 42 Zn -0.00111130 0.74979509 0.74979510 2 43 Zn 0.25297531 0.50403037 0.74928375 2 44 Zn 0.12600094 0.62476844 0.62476767 1 45 O 0.37493380 0.87575514 0.62465891 1 46 O 0.37493399 0.62465892 0.87575513 1 47 O 0.12532103 0.87422267 0.87422277 1 48 O 0.50000020 0.49999739 0.00000166 2 49 Zn 0.75063479 0.75018293 -0.00172995 2 50 Zn 0.50490548 0.74991515 0.25008502 2 51 Zn 0.74702713 0.50403039 0.25071743 2 52 Zn 0.62506647 0.62465918 0.12424548 1 53 O 0.87467942 0.87422223 0.12577826 1 54 O 0.87400012 0.62476809 0.37523279 1 55 O 0.62506676 0.87575459 0.37534124 1 56 O 0.74702383 0.74928387 0.49597125 2 57 Zn 0.49509490 0.74991515 0.74991514 2 58 Zn 0.74702245 0.49596977 0.74928375 2 59 Zn 0.61015028 0.61406406 0.61406397 1 60 O 0.87280012 0.87246197 0.62361029 1 61 O 0.87280012 0.62360925 0.87246129 1 62 O 0.62312974 0.87251935 0.87251912 1 63 O 0.49999999 0.50000248 0.49999967 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7568 -60052.7482 -60052.7627 0.0088 -3.6510 Dipole moment in 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 -60052.7659 -60052.7451 -60052.7594 0.0094 -3.6513 Dipole moment in 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 -60052.7530 -60052.7496 -60052.7643 0.0040 -3.6509 Dipole moment in 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 -60052.7521 -60052.7502 -60052.7647 0.0024 -3.6509 Dipole moment in 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 -60052.7523 -60052.7500 -60052.7646 0.0020 -3.6509 Dipole moment in 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 -60052.7521 -60052.7511 -60052.7656 0.0005 -3.6508 Dipole moment in 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) = -60052.7511 siesta: Atomic forces (eV/Ang): 1 -0.000023 0.000003 0.000069 2 -0.054495 0.007877 -0.078096 3 -0.094505 0.007676 0.007647 4 -0.054416 -0.078061 0.007803 5 -0.010865 -0.016180 -0.016200 6 0.002355 -0.064185 -0.007970 7 0.002376 -0.007945 -0.064148 8 0.054748 -0.004295 -0.004414 9 -0.000061 -0.000082 0.000051 10 0.021004 -0.048447 0.048530 11 0.094566 0.007664 -0.007648 12 -0.054545 0.078008 -0.007846 13 0.032136 0.020714 -0.051212 14 -0.068323 0.054368 -0.054295 15 -0.004331 -0.005252 0.005296 16 0.032169 0.051095 -0.020631 17 0.000041 -0.000025 -0.000112 18 0.054478 0.007867 0.078084 19 0.109255 -0.053609 -0.053568 20 0.054509 0.077996 0.007809 21 0.004338 -0.005260 -0.005371 22 -0.032075 0.051074 0.020651 23 -0.032095 0.020711 0.051125 24 0.068369 0.054391 0.054336 25 0.000030 0.000037 -0.000046 26 -0.021223 -0.048420 -0.048434 27 -0.109229 -0.053618 0.053576 28 0.054495 -0.077983 -0.007728 29 -0.002379 -0.007864 0.064061 30 -0.054730 -0.004252 0.004446 31 0.010880 -0.016172 0.016268 32 -0.002356 -0.064186 0.007950 33 -0.000076 0.000026 -0.000062 34 -0.054467 -0.007733 0.077986 35 0.094508 -0.007659 0.007674 36 0.020819 0.048351 -0.048556 37 0.032146 -0.051206 0.020750 38 -0.004324 0.005234 -0.005158 39 -0.068558 -0.054585 0.054697 40 0.032195 -0.020652 0.051106 41 0.000173 0.000030 0.000007 42 0.020882 0.048598 -0.048275 43 -0.094409 -0.007610 -0.007644 44 0.021091 -0.048397 0.048569 45 0.054728 0.004341 0.004244 46 0.002794 0.007641 0.064311 47 0.002734 0.064332 0.007674 48 -0.010882 0.016220 0.016272 49 0.000040 0.000069 0.000067 50 0.054571 -0.007774 -0.078047 51 -0.107936 0.054365 -0.054433 52 -0.021313 -0.048324 -0.048624 53 -0.002667 0.064249 -0.007591 54 0.010943 0.016261 -0.016255 55 -0.054632 0.004412 -0.004243 56 -0.002807 0.007636 -0.064283 57 -0.020839 0.048600 0.048283 58 0.107914 0.054365 0.054434 59 -0.020800 0.048341 0.048548 60 0.068551 -0.054659 -0.054712 61 -0.032212 -0.020691 -0.051066 62 -0.032165 -0.051114 -0.020770 63 0.004426 0.005229 0.005077 64 0.000025 -0.000322 -0.000035 ---------------------------------------- Tot 0.000546 0.001220 -0.000074 ---------------------------------------- Max 0.109255 Res 0.042351 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.109255 constrained Stress-tensor-Voigt (kbar): 63.95 20.99 20.99 -0.00 -0.00 0.00 (Free)E + p*V (eV/cell) -60071.4242 Target enthalpy (eV/cell) -60052.7656 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 6.772 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.776 1.861 -0.039 1.751 1.751 1.711 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 13 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 14 6.754 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.772 1.862 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 16 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 21 6.772 1.862 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 22 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 23 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 24 6.754 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.776 1.861 -0.039 1.751 1.751 1.711 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 31 6.772 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 38 6.772 1.862 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 39 6.754 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 45 6.776 1.861 -0.039 1.751 1.751 1.711 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 46 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.772 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.772 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.776 1.861 -0.039 1.751 1.751 1.711 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 56 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.754 1.822 -0.022 1.735 1.735 1.718 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 62 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 63 6.772 1.862 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 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 11.246 0.483 0.160 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.236 2 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 3 11.235 0.472 0.164 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 9 11.242 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.005 0.222 0.217 0.236 10 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.235 0.472 0.164 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 17 11.242 0.482 0.161 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.232 18 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 19 11.216 0.446 0.182 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 20 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 25 11.221 0.453 0.173 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.220 0.234 26 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.216 0.446 0.182 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 28 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 33 11.242 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.008 0.005 0.217 0.222 0.236 34 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 35 11.235 0.472 0.164 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.226 0.465 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.219 0.219 0.236 42 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.235 0.472 0.164 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.221 0.453 0.173 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.223 0.234 50 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 51 11.216 0.446 0.182 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 52 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.224 0.461 0.175 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.216 0.446 0.182 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 59 11.224 0.461 0.175 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.137 0.544 0.029 0.211 0.211 0.233 0.094 0.094 0.090 0.131 0.122 0.122 0.131 0.125 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 87 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 0.00000124 0.00000192 0.00000334 2 1 Zn 0.24878072 0.24949929 -0.00355191 2 2 Zn -0.00261163 0.25026723 0.25026739 2 3 Zn 0.24878174 -0.00354967 0.24949948 2 4 Zn 0.12549405 0.12597752 0.12597733 1 5 O 0.37460230 0.37516845 0.12297638 1 6 O 0.37460250 0.12297614 0.37516883 1 7 O 0.12627235 0.37536304 0.37536194 1 8 O -0.00000187 -0.00000235 0.50000127 2 9 Zn 0.25518962 0.25091177 0.49546276 2 10 Zn 0.00261327 0.25026728 0.74973269 2 11 Zn 0.24877925 0.00355148 0.75050135 2 12 Zn 0.12776216 0.12831792 0.62262477 1 13 O 0.39102019 0.38536275 0.61463698 1 14 O 0.37783271 0.12798500 0.87201461 1 15 O 0.12776247 0.37737491 0.87168242 1 16 O 0.50000098 0.00000257 -0.00000319 2 17 Zn 0.75121885 0.24949889 0.00355202 2 18 Zn 0.49420939 0.24982548 0.24982594 2 19 Zn 0.75121972 0.00355117 0.24949920 2 20 Zn 0.62216751 0.12798472 0.12798536 1 21 O 0.87223742 0.37737434 0.12831758 1 22 O 0.87223746 0.12831819 0.37737506 1 23 O 0.60897976 0.38536222 0.38536162 1 24 O 0.50000044 0.00000501 0.49999876 2 25 Zn 0.74481293 0.25091244 0.50453684 2 26 Zn 0.50579063 0.24982587 0.75017370 2 27 Zn 0.75121915 -0.00354415 0.75050044 2 28 Zn 0.62539813 0.12297597 0.62483130 1 29 O 0.87372869 0.37536354 0.62463782 1 30 O 0.87450778 0.12597723 0.87402369 1 31 O 0.62539732 0.37516917 0.87702444 1 32 O -0.00000189 0.50000138 -0.00000236 2 33 Zn 0.24877812 0.75050115 0.00355454 2 34 Zn 0.00261240 0.74973305 0.25026742 2 35 Zn 0.25519258 0.49546331 0.25091175 2 36 Zn 0.12776213 0.62262398 0.12831934 1 37 O 0.37783405 0.87201668 0.12798480 1 38 O 0.39102067 0.61464310 0.38535565 1 39 O 0.12776333 0.87168210 0.37737506 1 40 O 0.00000309 0.49999979 0.49999930 2 41 Zn 0.25519230 0.74908948 0.50453514 2 42 Zn -0.00260710 0.74973324 0.74973306 2 43 Zn 0.25518981 0.50453601 0.74908755 2 44 Zn 0.12627313 0.62463834 0.62463635 1 45 O 0.37459903 0.87702751 0.62482931 1 46 O 0.37459931 0.62482960 0.87702796 1 47 O 0.12549332 0.87402452 0.87402454 1 48 O 0.50000036 0.49999522 0.00000299 2 49 Zn 0.75122247 0.75050155 -0.00355128 2 50 Zn 0.50577873 0.75016335 0.24983646 2 51 Zn 0.74481529 0.50453610 0.25091534 2 52 Zn 0.62540152 0.62482994 0.12297321 1 53 O 0.87450770 0.87402368 0.12597705 1 54 O 0.87372861 0.62463778 0.37536447 1 55 O 0.62540185 0.87702662 0.37517100 1 56 O 0.74480948 0.74908915 0.49546528 2 57 Zn 0.49422167 0.75016343 0.75016391 2 58 Zn 0.74480667 0.49546327 0.74908775 2 59 Zn 0.60897933 0.61464348 0.61464311 1 60 O 0.87223710 0.87168186 0.62262708 1 61 O 0.87223744 0.62262468 0.87168015 1 62 O 0.62216639 0.87201681 0.87201551 1 63 O 0.50000013 0.50000120 0.49999943 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7412 -60052.7302 -60052.7447 0.0187 -3.6538 Dipole moment in 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 -60052.7636 -60052.7114 -60052.7256 0.0142 -3.6552 Dipole moment in 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 -60052.7321 -60052.7282 -60052.7429 0.0093 -3.6538 Dipole moment in 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 -60052.7297 -60052.7279 -60052.7424 0.0070 -3.6537 Dipole moment in 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 -60052.7302 -60052.7257 -60052.7401 0.0034 -3.6535 Dipole moment in 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 -60052.7289 -60052.7265 -60052.7409 0.0007 -3.6535 Dipole moment in 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 -60052.7290 -60052.7266 -60052.7409 0.0008 -3.6535 Dipole moment in 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 -60052.7289 -60052.7277 -60052.7420 0.0003 -3.6538 Dipole moment in 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) = -60052.7277 siesta: Atomic forces (eV/Ang): 1 0.000029 0.000053 0.000109 2 -0.111988 0.035818 0.003695 3 -0.019286 0.045906 0.045858 4 -0.111859 0.003754 0.035979 5 -0.036614 -0.032924 -0.032926 6 0.035704 -0.133881 -0.000680 7 0.035695 -0.000588 -0.133731 8 0.129422 -0.037201 -0.037224 9 -0.000088 -0.000145 0.000030 10 -0.357756 -0.047070 0.040739 11 0.019240 0.045875 -0.045837 12 -0.112025 -0.003786 -0.035857 13 0.025068 -0.017759 -0.047832 14 -0.094358 0.106844 -0.106825 15 -0.064304 -0.050293 0.050423 16 0.025111 0.047709 0.017809 17 0.000121 -0.000182 -0.000060 18 0.111985 0.035834 -0.003717 19 0.178456 -0.045383 -0.045380 20 0.111972 -0.003783 0.035779 21 0.064220 -0.050357 -0.050514 22 -0.024995 0.047668 -0.017798 23 -0.024998 -0.017784 0.047715 24 0.094441 0.106872 0.106902 25 0.000104 -0.000003 0.000018 26 0.357382 -0.047080 -0.040650 27 -0.178395 -0.045364 0.045393 28 0.111995 0.003396 -0.035875 29 -0.035743 -0.000442 0.133583 30 -0.129303 -0.037123 0.037240 31 0.036784 -0.032803 0.032996 32 -0.035765 -0.133895 0.000702 33 -0.000110 0.000002 -0.000091 34 -0.111944 -0.035776 -0.003885 35 0.019278 -0.045882 0.045925 36 -0.358422 0.040256 -0.047295 37 0.025004 -0.047852 -0.017817 38 -0.064195 0.050394 -0.050365 39 -0.094459 -0.107632 0.107770 40 0.025052 0.017876 0.047613 41 0.000147 0.000060 0.000064 42 -0.358297 0.047249 -0.040064 43 -0.019420 -0.045872 -0.045892 44 -0.357765 -0.040136 0.047382 45 0.129403 0.037153 0.037116 46 0.036373 0.000453 0.133960 47 0.036122 0.133912 0.000515 48 -0.036662 0.032947 0.033045 49 0.000110 0.000152 0.000143 50 0.112024 -0.035791 0.003664 51 -0.172474 0.051449 -0.051526 52 0.356935 -0.040439 -0.047553 53 -0.036001 0.133806 -0.000180 54 0.036809 0.032956 -0.032869 55 -0.129131 0.037304 -0.037005 56 -0.036352 0.000424 -0.133958 57 0.358190 0.047264 0.040105 58 0.172483 0.051471 0.051454 59 0.358538 0.040274 0.047292 60 0.094422 -0.107689 -0.107731 61 -0.025100 0.017855 -0.047519 62 -0.025034 -0.047667 0.017725 63 0.064376 0.050363 0.050223 64 0.000054 0.000023 -0.000053 ---------------------------------------- Tot 0.000207 0.010790 0.000256 ---------------------------------------- Max 0.358538 Res 0.095816 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.358538 constrained Stress-tensor-Voigt (kbar): 63.53 21.06 21.06 -0.00 -0.00 0.01 (Free)E + p*V (eV/cell) -60071.3533 Target enthalpy (eV/cell) -60052.7420 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 6.768 1.863 -0.039 1.742 1.742 1.715 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.785 1.861 -0.040 1.750 1.743 1.731 -0.098 -0.097 -0.097 0.005 0.005 0.008 0.005 0.008 7 6.785 1.861 -0.040 1.743 1.750 1.731 -0.097 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 8 6.771 1.861 -0.038 1.750 1.750 1.704 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 13 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 14 6.756 1.822 -0.023 1.735 1.735 1.721 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 15 6.774 1.862 -0.039 1.746 1.746 1.715 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 16 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 21 6.774 1.862 -0.039 1.746 1.746 1.715 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 22 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 23 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 24 6.756 1.822 -0.023 1.735 1.735 1.721 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 29 6.785 1.861 -0.040 1.743 1.750 1.731 -0.097 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 30 6.771 1.861 -0.038 1.750 1.750 1.704 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 31 6.768 1.863 -0.039 1.742 1.742 1.715 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.785 1.861 -0.040 1.750 1.743 1.731 -0.098 -0.097 -0.097 0.005 0.005 0.008 0.005 0.008 37 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 38 6.774 1.862 -0.039 1.746 1.746 1.715 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 39 6.756 1.822 -0.023 1.735 1.735 1.721 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 40 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 45 6.771 1.861 -0.038 1.750 1.750 1.704 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 46 6.785 1.861 -0.040 1.743 1.750 1.731 -0.097 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 47 6.785 1.861 -0.040 1.750 1.743 1.731 -0.098 -0.097 -0.097 0.005 0.005 0.008 0.005 0.008 48 6.768 1.863 -0.039 1.742 1.742 1.715 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.785 1.861 -0.040 1.750 1.743 1.731 -0.098 -0.097 -0.097 0.005 0.005 0.008 0.005 0.008 54 6.768 1.863 -0.039 1.742 1.742 1.715 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.771 1.861 -0.038 1.750 1.750 1.704 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 56 6.785 1.861 -0.040 1.743 1.750 1.731 -0.097 -0.098 -0.097 0.005 0.005 0.008 0.005 0.008 60 6.756 1.822 -0.023 1.735 1.735 1.721 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 61 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 62 6.771 1.863 -0.039 1.745 1.745 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 63 6.774 1.862 -0.039 1.746 1.746 1.715 -0.097 -0.097 -0.094 0.005 0.005 0.007 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 11.256 0.492 0.156 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.224 0.224 0.238 2 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.224 0.235 3 11.237 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.237 4 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.222 0.235 9 11.240 0.489 0.157 1.975 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.006 0.221 0.216 0.235 10 11.223 0.460 0.176 1.972 1.975 1.981 1.974 1.981 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.237 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.237 12 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.222 0.235 17 11.239 0.480 0.161 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.231 18 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.224 0.235 19 11.215 0.443 0.184 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 20 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.222 0.235 25 11.218 0.447 0.176 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.221 0.234 26 11.223 0.460 0.176 1.972 1.975 1.981 1.974 1.981 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.215 0.443 0.184 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 28 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.222 0.235 33 11.240 0.489 0.157 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.005 0.008 0.005 0.216 0.221 0.235 34 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.224 0.235 35 11.237 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.237 36 11.223 0.460 0.176 1.974 1.975 1.983 1.972 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 41 11.227 0.466 0.165 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.219 0.219 0.237 42 11.223 0.460 0.176 1.972 1.975 1.981 1.974 1.981 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.237 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.237 44 11.223 0.460 0.176 1.974 1.975 1.983 1.972 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 49 11.218 0.447 0.176 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.222 0.234 50 11.238 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.224 0.235 51 11.215 0.443 0.184 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 52 11.223 0.460 0.176 1.974 1.975 1.983 1.972 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 57 11.223 0.460 0.176 1.972 1.975 1.981 1.974 1.981 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.215 0.443 0.184 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 59 11.223 0.460 0.176 1.974 1.975 1.983 1.972 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.143 0.543 0.029 0.212 0.212 0.233 0.094 0.094 0.089 0.132 0.125 0.123 0.132 0.125 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 88 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 0.00000085 0.00000137 0.00000220 2 1 Zn 0.24924723 0.24975207 -0.00210261 2 2 Zn -0.00141974 0.25021770 0.25021784 2 3 Zn 0.24924765 -0.00210110 0.24975235 2 4 Zn 0.12535649 0.12581898 0.12581884 1 5 O 0.37486800 0.37530440 0.12398809 1 6 O 0.37486810 0.12398814 0.37530474 1 7 O 0.12605584 0.37525873 0.37525847 1 8 O -0.00000121 -0.00000151 0.50000079 2 9 Zn 0.25342771 0.25075566 0.49586536 2 10 Zn 0.00142079 0.25021775 0.74978217 2 11 Zn 0.24924627 0.00210225 0.75024812 2 12 Zn 0.12731473 0.12769725 0.62340807 1 13 O 0.39008762 0.38582142 0.61417816 1 14 O 0.37706654 0.12758458 0.87241506 1 15 O 0.12731479 0.37659196 0.87230269 1 16 O 0.50000061 0.00000154 -0.00000203 2 17 Zn 0.75075254 0.24975189 0.00210271 2 18 Zn 0.49490902 0.25002758 0.25002768 2 19 Zn 0.75075310 0.00210209 0.24975224 2 20 Zn 0.62293352 0.12758417 0.12758495 1 21 O 0.87268501 0.37659163 0.12769723 1 22 O 0.87268512 0.12769734 0.37659187 1 23 O 0.60991229 0.38582109 0.38582091 1 24 O 0.50000028 0.00000313 0.49999922 2 25 Zn 0.74657404 0.25075618 0.50413423 2 26 Zn 0.50509098 0.25002797 0.74997210 2 27 Zn 0.75075290 -0.00209751 0.75024745 2 28 Zn 0.62513214 0.12398808 0.62469523 1 29 O 0.87394490 0.37525906 0.62474129 1 30 O 0.87464462 0.12581883 0.87418173 1 31 O 0.62513169 0.37530487 0.87601243 1 32 O -0.00000120 0.50000093 -0.00000150 2 33 Zn 0.24924553 0.75024784 0.00210438 2 34 Zn 0.00142034 0.74978241 0.25021787 2 35 Zn 0.25342978 0.49586617 0.25075603 2 36 Zn 0.12731457 0.62340759 0.12769793 1 37 O 0.37706741 0.87241655 0.12758396 1 38 O 0.39008879 0.61418216 0.38581682 1 39 O 0.12731512 0.87230265 0.37659192 1 40 O 0.00000195 0.49999985 0.49999954 2 41 Zn 0.25342966 0.74924429 0.50413250 2 42 Zn -0.00141692 0.74978245 0.74978242 2 43 Zn 0.25342777 0.50413368 0.74924366 2 44 Zn 0.12605655 0.62474185 0.62474084 1 45 O 0.37486540 0.87601511 0.62469373 1 46 O 0.37486561 0.62469379 0.87601519 1 47 O 0.12535623 0.87418218 0.87418227 1 48 O 0.50000024 0.49999695 0.00000193 2 49 Zn 0.75075487 0.75024803 -0.00210208 2 50 Zn 0.50508390 0.74996587 0.25003424 2 51 Zn 0.74657521 0.50413372 0.25075787 2 52 Zn 0.62513493 0.62469407 0.12398553 1 53 O 0.87464434 0.87418166 0.12581888 1 54 O 0.87394464 0.62474146 0.37525969 1 55 O 0.62513523 0.87601449 0.37530645 1 56 O 0.74657140 0.74924408 0.49586787 2 57 Zn 0.49491648 0.74996588 0.74996596 2 58 Zn 0.74656972 0.49586628 0.74924370 2 59 Zn 0.60991103 0.61418244 0.61418230 1 60 O 0.87268508 0.87230258 0.62340940 1 61 O 0.87268515 0.62340808 0.87230169 1 62 O 0.62293291 0.87241667 0.87241623 1 63 O 0.50000002 0.50000222 0.49999962 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7612 -60052.7421 -60052.7565 0.0167 -3.6518 Dipole moment in 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 -60052.7766 -60052.7436 -60052.7581 0.0113 -3.6517 Dipole moment in 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 -60052.7574 -60052.7475 -60052.7616 0.0069 -3.6513 Dipole moment in 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 -60052.7551 -60052.7496 -60052.7640 0.0028 -3.6513 Dipole moment in 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 -60052.7552 -60052.7502 -60052.7646 0.0030 -3.6513 Dipole moment in 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 -60052.7546 -60052.7525 -60052.7670 0.0007 -3.6514 Dipole moment in 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 -60052.7546 -60052.7526 -60052.7670 0.0007 -3.6514 Dipole moment in 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 -60052.7546 -60052.7536 -60052.7681 0.0002 -3.6512 Dipole moment in 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) = -60052.7536 siesta: Atomic forces (eV/Ang): 1 -0.000032 0.000012 0.000057 2 -0.067171 0.019942 -0.074561 3 -0.090413 0.016654 0.016622 4 -0.067152 -0.074704 0.019917 5 -0.015638 -0.018330 -0.018343 6 0.010911 -0.079539 -0.004509 7 0.010942 -0.004480 -0.079478 8 0.071093 -0.011836 -0.011914 9 -0.000037 -0.000098 0.000016 10 -0.038861 -0.044451 0.047024 11 0.090463 0.016643 -0.016621 12 -0.067227 0.074467 -0.019923 13 0.031591 0.012954 -0.051310 14 -0.072999 0.066337 -0.066278 15 -0.015971 -0.014450 0.014540 16 0.031582 0.051209 -0.012902 17 0.000042 -0.000054 -0.000122 18 0.067163 0.019947 0.074548 19 0.114715 -0.058796 -0.058760 20 0.067189 0.074457 0.019875 21 0.015945 -0.014442 -0.014573 22 -0.031501 0.051177 0.012903 23 -0.031532 0.012920 0.051207 24 0.073043 0.066378 0.066340 25 0.000041 0.000013 -0.000031 26 0.038710 -0.044462 -0.046958 27 -0.114680 -0.058798 0.058771 28 0.067346 -0.074767 -0.019853 29 -0.010938 -0.004400 0.079400 30 -0.071042 -0.011788 0.011924 31 0.015699 -0.018305 0.018416 32 -0.010947 -0.079562 0.004506 33 -0.000053 -0.000015 -0.000064 34 -0.067175 -0.019862 0.074531 35 0.090419 -0.016637 0.016659 36 -0.039131 0.046858 -0.044556 37 0.031571 -0.051318 0.012982 38 -0.015963 0.014466 -0.014375 39 -0.073172 -0.066635 0.066750 40 0.031601 -0.012881 0.051192 41 0.000155 0.000046 0.000050 42 -0.039053 0.044598 -0.046773 43 -0.090256 -0.016621 -0.016645 44 -0.038759 -0.046861 0.044577 45 0.071060 0.011881 0.011808 46 0.011464 0.004374 0.079638 47 0.011340 0.079645 0.004370 48 -0.015720 0.018362 0.018427 49 0.000062 0.000133 0.000049 50 0.067247 -0.019854 -0.074524 51 -0.113190 0.059711 -0.059774 52 0.038541 -0.046828 -0.044736 53 -0.011172 0.079567 -0.004206 54 0.015762 0.018417 -0.018352 55 -0.070944 0.011942 -0.011758 56 -0.011391 0.004275 -0.079636 57 0.039061 0.044605 0.046792 58 0.113172 0.059708 0.059769 59 0.039170 0.046851 0.044550 60 0.073189 -0.066679 -0.066709 61 -0.031614 -0.012912 -0.051152 62 -0.031587 -0.051197 -0.013004 63 0.016083 0.014438 0.014297 64 0.000032 -0.000254 -0.000040 ---------------------------------------- Tot 0.001082 0.001171 0.000068 ---------------------------------------- Max 0.114715 Res 0.046257 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.114715 constrained Stress-tensor-Voigt (kbar): 63.83 20.93 20.94 -0.00 -0.00 0.00 (Free)E + p*V (eV/cell) -60071.3871 Target enthalpy (eV/cell) -60052.7680 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 6.771 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.775 1.861 -0.039 1.751 1.751 1.709 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 13 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 14 6.754 1.822 -0.023 1.736 1.736 1.719 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 15 6.773 1.862 -0.039 1.745 1.745 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 16 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 21 6.773 1.862 -0.039 1.745 1.745 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 22 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 23 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 24 6.754 1.822 -0.023 1.736 1.736 1.719 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 29 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.775 1.861 -0.039 1.751 1.751 1.709 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 31 6.771 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 38 6.773 1.862 -0.039 1.745 1.745 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 39 6.754 1.822 -0.023 1.736 1.736 1.719 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 40 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 45 6.775 1.861 -0.039 1.751 1.751 1.709 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 46 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.771 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.784 1.861 -0.040 1.750 1.745 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.771 1.863 -0.039 1.744 1.744 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.775 1.861 -0.039 1.751 1.751 1.709 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 56 6.784 1.861 -0.040 1.745 1.750 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.754 1.822 -0.023 1.736 1.736 1.719 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 61 6.771 1.863 -0.039 1.744 1.746 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 62 6.771 1.863 -0.039 1.746 1.744 1.714 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 63 6.773 1.862 -0.039 1.745 1.745 1.717 -0.096 -0.096 -0.094 0.005 0.005 0.007 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 11.248 0.485 0.159 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.237 2 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 3 11.235 0.473 0.164 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 9 11.242 0.488 0.157 1.975 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.005 0.222 0.217 0.236 10 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.235 0.473 0.164 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 17 11.241 0.482 0.161 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.223 0.223 0.232 18 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 19 11.216 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 20 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 25 11.220 0.451 0.174 1.974 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.220 0.234 26 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.216 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 28 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 33 11.242 0.488 0.157 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.008 0.005 0.217 0.222 0.236 34 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 35 11.235 0.473 0.164 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 41 11.226 0.465 0.165 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.219 0.219 0.236 42 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.235 0.473 0.164 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 49 11.220 0.451 0.174 1.974 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.222 0.234 50 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 51 11.216 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 52 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 57 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.009 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.216 0.445 0.183 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 59 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.009 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.138 0.544 0.029 0.211 0.211 0.233 0.094 0.094 0.090 0.131 0.123 0.122 0.131 0.125 mulliken: Qtot = 567.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0214 * Maximum dynamic memory allocated = 88 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 0.00000074 0.00000184 0.00000357 2 1 Zn 0.24824002 0.24983196 -0.00386050 2 2 Zn -0.00311914 0.25044324 0.25044303 2 3 Zn 0.24824101 -0.00386022 0.24983189 2 4 Zn 0.12527203 0.12570057 0.12570024 1 5 O 0.37482351 0.37428849 0.12331865 1 6 O 0.37482400 0.12331885 0.37428957 1 7 O 0.12695291 0.37518345 0.37518176 1 8 O -0.00000201 -0.00000317 0.50000127 2 9 Zn 0.25408322 0.25032935 0.49617164 2 10 Zn 0.00312109 0.25044317 0.74955703 2 11 Zn 0.24823815 0.00385900 0.75016874 2 12 Zn 0.12792739 0.12822745 0.62232881 1 13 O 0.38987031 0.38632009 0.61368027 1 14 O 0.37736157 0.12765909 0.87234159 1 15 O 0.12792750 0.37766983 0.87177334 1 16 O 0.50000129 0.00000154 -0.00000417 2 17 Zn 0.75175954 0.24983170 0.00386045 2 18 Zn 0.49571724 0.24921469 0.24921544 2 19 Zn 0.75176057 0.00385863 0.24983117 2 20 Zn 0.62263831 0.12765885 0.12765801 1 21 O 0.87207322 0.37766898 0.12822664 1 22 O 0.87207295 0.12822726 0.37766986 1 23 O 0.61013009 0.38632011 0.38631924 1 24 O 0.50000082 0.00000443 0.49999858 2 25 Zn 0.74591739 0.25032983 0.50382874 2 26 Zn 0.50428315 0.24921506 0.75078439 2 27 Zn 0.75176183 -0.00385619 0.75016873 2 28 Zn 0.62517653 0.12331967 0.62570958 1 29 O 0.87304857 0.37518445 0.62481811 1 30 O 0.87473019 0.12570063 0.87430145 1 31 O 0.62517575 0.37428885 0.87668203 1 32 O -0.00000219 0.50000103 -0.00000278 2 33 Zn 0.24823773 0.75016922 0.00386244 2 34 Zn 0.00311991 0.74955717 0.25044350 2 35 Zn 0.25408292 0.49617034 0.25032825 2 36 Zn 0.12792710 0.62232804 0.12822892 1 37 O 0.37736282 0.87234256 0.12765961 1 38 O 0.38986921 0.61368138 0.38631881 1 39 O 0.12792836 0.87177337 0.37766970 1 40 O 0.00000432 0.50000036 0.49999998 2 41 Zn 0.25408355 0.74967313 0.50382919 2 42 Zn -0.00311360 0.74955749 0.74955709 2 43 Zn 0.25408445 0.50382914 0.74967145 2 44 Zn 0.12695330 0.62481814 0.62481569 1 45 O 0.37482644 0.87668339 0.62571057 1 46 O 0.37482536 0.62571085 0.87668365 1 47 O 0.12527059 0.87430151 0.87430231 1 48 O 0.50000098 0.49999746 0.00000316 2 49 Zn 0.75176356 0.75016963 -0.00385947 2 50 Zn 0.50428916 0.75078667 0.24921251 2 51 Zn 0.74591748 0.50382960 0.25032905 2 52 Zn 0.62517716 0.62571025 0.12331926 1 53 O 0.87473070 0.87430143 0.12569999 1 54 O 0.87304947 0.62481836 0.37518561 1 55 O 0.62517512 0.87668145 0.37428972 1 56 O 0.74591804 0.74967291 0.49617143 2 57 Zn 0.49571104 0.75078669 0.75078773 2 58 Zn 0.74591685 0.49617028 0.74967128 2 59 Zn 0.61013092 0.61368121 0.61368057 1 60 O 0.87207184 0.87177284 0.62233259 1 61 O 0.87207236 0.62233008 0.87177037 1 62 O 0.62263887 0.87234236 0.87233974 1 63 O 0.50000043 0.49999861 0.49999904 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7776 -60052.7650 -60052.7795 0.0108 -3.6560 Dipole moment in 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 -60052.7959 -60052.7503 -60052.7641 0.0111 -3.6548 Dipole moment in 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 -60052.7685 -60052.7640 -60052.7784 0.0050 -3.6547 Dipole moment in 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 -60052.7663 -60052.7637 -60052.7778 0.0023 -3.6549 Dipole moment in 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 -60052.7668 -60052.7625 -60052.7766 0.0026 -3.6551 Dipole moment in 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 -60052.7660 -60052.7637 -60052.7778 0.0009 -3.6551 Dipole moment in 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 -60052.7660 -60052.7638 -60052.7778 0.0009 -3.6551 Dipole moment in 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 -60052.7659 -60052.7649 -60052.7789 0.0002 -3.6552 Dipole moment in 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) = -60052.7651 siesta: Atomic forces (eV/Ang): 1 0.000020 0.000200 0.000150 2 -0.080566 -0.037262 0.102803 3 0.075132 0.017714 0.017760 4 -0.080539 0.102855 -0.037501 5 -0.063280 0.020148 0.020200 6 0.006759 -0.041832 -0.015024 7 0.006641 -0.014920 -0.041865 8 -0.024239 -0.020704 -0.020468 9 -0.000117 -0.000128 0.000003 10 -0.045749 0.049215 -0.122472 11 -0.075266 0.017723 -0.017766 12 -0.080567 -0.102618 0.037131 13 -0.064825 -0.026913 -0.023595 14 -0.049402 -0.023102 0.023077 15 -0.110454 -0.052425 0.052223 16 -0.064767 0.023762 0.026696 17 0.000117 0.000014 -0.000156 18 0.080579 -0.037224 -0.102773 19 -0.095181 0.097014 0.096937 20 0.080553 -0.102576 -0.037124 21 0.110413 -0.052477 -0.052324 22 0.064746 0.023757 -0.026720 23 0.064759 -0.026859 0.023633 24 0.049399 -0.023146 -0.023150 25 0.000106 0.000133 -0.000055 26 0.045844 0.049271 0.122402 27 0.095149 0.097029 -0.096953 28 0.080633 0.102537 0.037256 29 -0.006629 -0.014972 0.041898 30 0.024308 -0.020733 0.020473 31 0.063364 0.020223 -0.020154 32 -0.006704 -0.041811 0.015025 33 -0.000136 -0.000017 -0.000111 34 -0.080650 0.037074 -0.102591 35 -0.075054 -0.017819 0.017774 36 -0.045584 -0.122199 0.049315 37 -0.064959 -0.023522 -0.027039 38 -0.110349 0.052313 -0.052580 39 -0.049119 0.022955 -0.023026 40 -0.064938 0.026790 0.023681 41 0.000177 -0.000016 0.000005 42 -0.045499 -0.049363 0.122271 43 0.074691 -0.017779 -0.017741 44 -0.045792 0.122328 -0.049160 45 -0.024013 0.020562 0.020785 46 0.006443 0.015171 0.041725 47 0.006421 0.041705 0.015211 48 -0.063250 -0.020216 -0.020194 49 0.000121 -0.000090 0.000085 50 0.080638 0.037102 0.102558 51 0.094376 -0.097132 0.097240 52 0.045940 0.122264 0.049315 53 -0.006470 0.041796 -0.015249 54 0.063261 -0.020267 0.020241 55 0.024140 0.020538 -0.020817 56 -0.006463 0.015217 -0.041768 57 0.045516 -0.049467 -0.122252 58 -0.094344 -0.097171 -0.097271 59 0.045617 -0.122175 -0.049325 60 0.049114 0.022911 0.022989 61 0.065026 0.026759 -0.023608 62 0.064983 -0.023454 0.026956 63 0.110508 0.052284 0.052543 64 -0.000000 0.000547 0.000068 ---------------------------------------- Tot 0.000590 -0.000480 -0.000404 ---------------------------------------- Max 0.122472 Res 0.056334 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.122472 constrained Stress-tensor-Voigt (kbar): 63.49 21.00 21.00 0.00 0.00 0.00 (Free)E + p*V (eV/cell) -60071.3615 Target enthalpy (eV/cell) -60052.7791 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 6.768 1.863 -0.039 1.741 1.741 1.716 -0.095 -0.095 -0.093 0.005 0.005 0.007 0.005 0.008 6 6.782 1.860 -0.039 1.749 1.744 1.727 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.782 1.860 -0.039 1.744 1.749 1.727 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.772 1.861 -0.038 1.750 1.750 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 13 6.774 1.863 -0.040 1.746 1.746 1.716 -0.097 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 14 6.756 1.821 -0.023 1.736 1.736 1.721 -0.087 -0.087 -0.088 0.005 0.005 0.005 0.005 0.005 15 6.775 1.862 -0.040 1.747 1.747 1.716 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 16 6.774 1.863 -0.040 1.746 1.746 1.716 -0.096 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 21 6.775 1.862 -0.040 1.747 1.747 1.716 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 22 6.774 1.863 -0.040 1.746 1.746 1.716 -0.096 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 23 6.774 1.863 -0.040 1.746 1.746 1.716 -0.097 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 24 6.756 1.821 -0.023 1.736 1.736 1.721 -0.087 -0.087 -0.088 0.005 0.005 0.005 0.005 0.005 29 6.782 1.860 -0.039 1.744 1.749 1.727 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.772 1.861 -0.038 1.750 1.750 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 31 6.768 1.863 -0.039 1.741 1.741 1.716 -0.095 -0.095 -0.093 0.005 0.005 0.007 0.005 0.008 32 6.782 1.860 -0.039 1.749 1.744 1.727 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.774 1.863 -0.040 1.746 1.746 1.716 -0.096 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 38 6.775 1.862 -0.040 1.747 1.747 1.716 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 39 6.756 1.821 -0.023 1.736 1.736 1.721 -0.087 -0.087 -0.088 0.005 0.005 0.005 0.005 0.005 40 6.774 1.863 -0.040 1.746 1.746 1.716 -0.097 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 45 6.772 1.861 -0.038 1.750 1.750 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 46 6.782 1.860 -0.039 1.744 1.749 1.727 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.782 1.860 -0.039 1.749 1.744 1.727 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.768 1.863 -0.039 1.741 1.741 1.716 -0.095 -0.095 -0.093 0.005 0.005 0.007 0.005 0.008 53 6.782 1.860 -0.039 1.749 1.744 1.727 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.768 1.863 -0.039 1.741 1.741 1.716 -0.095 -0.095 -0.093 0.005 0.005 0.007 0.005 0.008 55 6.772 1.861 -0.038 1.750 1.750 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 56 6.782 1.860 -0.039 1.744 1.749 1.727 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.756 1.821 -0.023 1.736 1.736 1.721 -0.087 -0.087 -0.088 0.005 0.005 0.005 0.005 0.005 61 6.774 1.863 -0.040 1.746 1.746 1.716 -0.097 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 62 6.774 1.863 -0.040 1.746 1.746 1.716 -0.096 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 63 6.775 1.862 -0.040 1.747 1.747 1.716 -0.097 -0.097 -0.094 0.005 0.005 0.007 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 11.255 0.488 0.158 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.225 0.225 0.238 2 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 3 11.240 0.479 0.162 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.237 4 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 9 11.238 0.486 0.158 1.975 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.006 0.221 0.215 0.235 10 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.240 0.479 0.162 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.237 12 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 17 11.235 0.477 0.163 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 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 19 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 20 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 25 11.225 0.456 0.172 1.975 1.975 1.984 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.234 26 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 28 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 33 11.238 0.486 0.158 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.005 0.008 0.005 0.215 0.221 0.235 34 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 35 11.240 0.479 0.162 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.237 36 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.234 0.475 0.161 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.237 42 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.240 0.479 0.162 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.237 44 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.225 0.456 0.172 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.234 50 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 51 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 52 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 59 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.128 0.537 0.029 0.212 0.212 0.229 0.093 0.093 0.091 0.131 0.123 0.122 0.131 0.125 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 89 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 0.00000078 0.00000166 0.00000305 2 1 Zn 0.24862035 0.24980179 -0.00319671 2 2 Zn -0.00247743 0.25035808 0.25035800 2 3 Zn 0.24862113 -0.00319596 0.24980185 2 4 Zn 0.12530392 0.12574528 0.12574503 1 5 O 0.37484031 0.37467211 0.12357144 1 6 O 0.37484065 0.12357158 0.37467291 1 7 O 0.12661417 0.37521188 0.37521073 1 8 O -0.00000171 -0.00000254 0.50000109 2 9 Zn 0.25383569 0.25049033 0.49605598 2 10 Zn 0.00247904 0.25035805 0.74964205 2 11 Zn 0.24861883 0.00319563 0.75019871 2 12 Zn 0.12769604 0.12802724 0.62273635 1 13 O 0.38995237 0.38613178 0.61386828 1 14 O 0.37725016 0.12763095 0.87236934 1 15 O 0.12769614 0.37726282 0.87197323 1 16 O 0.50000103 0.00000154 -0.00000336 2 17 Zn 0.75137929 0.24980156 0.00319671 2 18 Zn 0.49541205 0.24952165 0.24952215 2 19 Zn 0.75138014 0.00319534 0.24980137 2 20 Zn 0.62274978 0.12763065 0.12763042 1 21 O 0.87230424 0.37726216 0.12802673 1 22 O 0.87230411 0.12802715 0.37726280 1 23 O 0.61004785 0.38613168 0.38613106 1 24 O 0.50000062 0.00000394 0.49999882 2 25 Zn 0.74616535 0.25049083 0.50394409 2 26 Zn 0.50458819 0.24952202 0.75047766 2 27 Zn 0.75138084 -0.00319210 0.75019846 2 28 Zn 0.62515977 0.12357207 0.62532655 1 29 O 0.87338703 0.37521262 0.62478910 1 30 O 0.87469788 0.12574526 0.87425624 1 31 O 0.62515912 0.37467251 0.87642918 1 32 O -0.00000181 0.50000099 -0.00000230 2 33 Zn 0.24861829 0.75019891 0.00319858 2 34 Zn 0.00247813 0.74964222 0.25035830 2 35 Zn 0.25383629 0.49605548 0.25048979 2 36 Zn 0.12769580 0.62273569 0.12802841 1 37 O 0.37725127 0.87237050 0.12763104 1 38 O 0.38995213 0.61387048 0.38612925 1 39 O 0.12769679 0.87197323 0.37726272 1 40 O 0.00000343 0.50000017 0.49999982 2 41 Zn 0.25383663 0.74951119 0.50394372 2 42 Zn -0.00247292 0.74964244 0.74964218 2 43 Zn 0.25383648 0.50394414 0.74950991 2 44 Zn 0.12661467 0.62478934 0.62478743 1 45 O 0.37484115 0.87643104 0.62532660 1 46 O 0.37484056 0.62532680 0.87643124 1 47 O 0.12530293 0.87425645 0.87425698 1 48 O 0.50000070 0.49999727 0.00000269 2 49 Zn 0.75138266 0.75019924 -0.00319586 2 50 Zn 0.50458926 0.75047673 0.24952280 2 51 Zn 0.74616584 0.50394444 0.25049098 2 52 Zn 0.62516121 0.62532653 0.12357085 1 53 O 0.87469809 0.87425620 0.12574488 1 54 O 0.87338750 0.62478932 0.37521358 1 55 O 0.62516005 0.87642960 0.37467365 1 56 O 0.74616475 0.74951098 0.49605680 2 57 Zn 0.49541101 0.75047674 0.75047743 2 58 Zn 0.74616338 0.49605549 0.74950982 2 59 Zn 0.61004789 0.61387048 0.61387003 1 60 O 0.87230341 0.87197288 0.62273921 1 61 O 0.87230376 0.62273715 0.87197100 1 62 O 0.62274990 0.87237042 0.87236862 1 63 O 0.50000028 0.49999997 0.49999926 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7721 -60052.7656 -60052.7797 0.0177 -3.6533 Dipole moment in 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 -60052.7748 -60052.7682 -60052.7824 0.0042 -3.6541 Dipole moment in 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 -60052.7714 -60052.7682 -60052.7822 0.0062 -3.6537 Dipole moment in 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 -60052.7706 -60052.7692 -60052.7834 0.0013 -3.6534 Dipole moment in 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 -60052.7706 -60052.7693 -60052.7835 0.0012 -3.6534 Dipole moment in 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 -60052.7703 -60052.7698 -60052.7840 0.0003 -3.6534 Dipole moment in 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) = -60052.7698 siesta: Atomic forces (eV/Ang): 1 -0.000001 0.000134 0.000108 2 -0.080000 -0.022026 0.030002 3 -0.001248 0.011917 0.011934 4 -0.079911 0.029929 -0.022064 5 -0.045102 0.006928 0.006971 6 0.007438 -0.059205 -0.010916 7 0.007382 -0.010854 -0.059175 8 0.013317 -0.018499 -0.018395 9 -0.000080 -0.000097 0.000002 10 -0.044840 0.013175 -0.056337 11 0.001237 0.011917 -0.011935 12 -0.079711 -0.029617 0.021429 13 -0.027721 -0.011594 -0.034160 14 -0.057518 0.010845 -0.010834 15 -0.073656 -0.038194 0.038136 16 -0.027684 0.034201 0.011459 17 0.000086 -0.000027 -0.000107 18 0.080015 -0.022000 -0.029973 19 -0.014164 0.045115 0.044964 20 0.080024 -0.029903 -0.021980 21 0.073609 -0.038210 -0.038134 22 0.027698 0.034186 -0.011453 23 0.027713 -0.011536 0.034118 24 0.057543 0.010830 0.010838 25 0.000077 0.000072 -0.000028 26 0.044848 0.013239 0.056308 27 0.014066 0.045100 -0.045067 28 0.079757 0.029477 0.021560 29 -0.007369 -0.010828 0.059197 30 -0.013232 -0.018480 0.018384 31 0.045141 0.006965 -0.006909 32 -0.007441 -0.059209 0.010917 33 -0.000096 -0.000027 -0.000083 34 -0.080017 0.021981 -0.029945 35 0.001294 -0.011970 0.011949 36 -0.044853 -0.056276 0.013225 37 -0.027801 -0.034124 -0.011674 38 -0.073581 0.038155 -0.038283 39 -0.057476 -0.012379 0.012366 40 -0.027781 0.011494 0.034140 41 0.000101 0.000002 0.000004 42 -0.044767 -0.013216 0.056305 43 -0.001357 -0.011942 -0.011931 44 -0.044813 0.056377 -0.013113 45 0.013494 0.018404 0.018471 46 0.007417 0.010899 0.059227 47 0.007383 0.059196 0.010915 48 -0.045080 -0.006935 -0.006924 49 0.000140 -0.000007 0.000092 50 0.079796 0.021466 0.029541 51 0.014016 -0.044831 0.044880 52 0.044820 0.056325 0.013188 53 -0.007379 0.059231 -0.010914 54 0.045121 -0.006975 0.006964 55 -0.013353 0.018377 -0.018432 56 -0.007449 0.010938 -0.059205 57 0.044787 -0.013289 -0.056300 58 -0.013999 -0.044859 -0.044902 59 0.044891 -0.056265 -0.013237 60 0.057492 -0.012404 -0.012389 61 0.027811 0.011482 -0.033996 62 0.027817 -0.033994 0.011602 63 0.073721 0.038132 0.038222 64 0.000012 0.000251 0.000028 ---------------------------------------- Tot 0.000582 -0.003032 -0.001348 ---------------------------------------- Max 0.080024 Res 0.034500 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.080024 constrained Stress-tensor-Voigt (kbar): 63.40 20.90 20.90 -0.00 -0.00 0.00 (Free)E + p*V (eV/cell) -60071.3148 Target enthalpy (eV/cell) -60052.7841 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 6.769 1.863 -0.039 1.742 1.742 1.716 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.783 1.860 -0.039 1.749 1.744 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.783 1.860 -0.039 1.744 1.749 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.773 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 13 6.773 1.863 -0.039 1.746 1.746 1.715 -0.097 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 14 6.755 1.821 -0.023 1.736 1.736 1.720 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 15 6.774 1.862 -0.039 1.746 1.746 1.716 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 16 6.773 1.863 -0.039 1.746 1.746 1.715 -0.096 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 21 6.774 1.862 -0.039 1.746 1.746 1.716 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 22 6.773 1.863 -0.039 1.746 1.746 1.715 -0.096 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 23 6.773 1.863 -0.039 1.746 1.746 1.715 -0.097 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 24 6.755 1.821 -0.023 1.736 1.736 1.720 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 29 6.783 1.860 -0.039 1.744 1.749 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.773 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 31 6.769 1.863 -0.039 1.742 1.742 1.716 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.783 1.860 -0.039 1.749 1.744 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.773 1.863 -0.039 1.746 1.746 1.715 -0.096 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 38 6.774 1.862 -0.039 1.746 1.746 1.716 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 39 6.755 1.821 -0.023 1.736 1.736 1.720 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 40 6.773 1.863 -0.039 1.746 1.746 1.715 -0.097 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 45 6.773 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 46 6.783 1.860 -0.039 1.744 1.749 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.783 1.860 -0.039 1.749 1.744 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.769 1.863 -0.039 1.742 1.742 1.716 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.783 1.860 -0.039 1.749 1.744 1.728 -0.098 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.769 1.863 -0.039 1.742 1.742 1.716 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.773 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 56 6.783 1.860 -0.039 1.744 1.749 1.728 -0.097 -0.098 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.755 1.821 -0.023 1.736 1.736 1.720 -0.086 -0.086 -0.088 0.005 0.005 0.005 0.005 0.005 61 6.773 1.863 -0.039 1.746 1.746 1.715 -0.097 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 62 6.773 1.863 -0.039 1.746 1.746 1.715 -0.096 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 63 6.774 1.862 -0.039 1.746 1.746 1.716 -0.097 -0.097 -0.094 0.005 0.005 0.007 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 11.253 0.487 0.159 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.224 0.224 0.237 2 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 3 11.238 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.237 4 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 9 11.239 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.006 0.221 0.216 0.235 10 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.238 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.237 12 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 17 11.238 0.479 0.162 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 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 19 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 20 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 25 11.223 0.454 0.172 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.221 0.234 26 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 28 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 33 11.239 0.487 0.158 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.005 0.008 0.005 0.216 0.221 0.235 34 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 35 11.238 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.237 36 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.231 0.471 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.237 42 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.238 0.476 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.237 44 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.223 0.454 0.172 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.223 0.234 50 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 51 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 52 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.216 0.445 0.183 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.221 0.221 0.231 59 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.132 0.540 0.029 0.212 0.212 0.231 0.093 0.093 0.091 0.131 0.123 0.122 0.131 0.125 mulliken: Qtot = 567.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0133 * Maximum dynamic memory allocated = 89 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 0.00000074 0.00000322 0.00000464 2 1 Zn 0.24751299 0.24960120 -0.00349191 2 2 Zn -0.00307507 0.25055925 0.25055922 2 3 Zn 0.24751481 -0.00349235 0.24960074 2 4 Zn 0.12484624 0.12577622 0.12577635 1 5 O 0.37489565 0.37370871 0.12322762 1 6 O 0.37489560 0.12322846 0.37371007 1 7 O 0.12704993 0.37499433 0.37499377 1 8 O -0.00000275 -0.00000412 0.50000128 2 9 Zn 0.25363557 0.25047985 0.49557804 2 10 Zn 0.00307688 0.25055918 0.74944082 2 11 Zn 0.24751390 0.00349443 0.75039330 2 12 Zn 0.12764381 0.12808993 0.62201051 1 13 O 0.38933091 0.38641600 0.61358445 1 14 O 0.37665196 0.12726105 0.87273900 1 15 O 0.12764428 0.37798860 0.87190945 1 16 O 0.50000208 0.00000126 -0.00000520 2 17 Zn 0.75248672 0.24960121 0.00349216 2 18 Zn 0.49555605 0.24970872 0.24970788 2 19 Zn 0.75248782 0.00349111 0.24960092 2 20 Zn 0.62334747 0.12726063 0.12726064 1 21 O 0.87235654 0.37798760 0.12809059 1 22 O 0.87235644 0.12809034 0.37798775 1 23 O 0.61066971 0.38641586 0.38641510 1 24 O 0.50000153 0.00000514 0.49999831 2 25 Zn 0.74636515 0.25048098 0.50442199 2 26 Zn 0.50444339 0.24970893 0.75029089 2 27 Zn 0.75248649 -0.00349301 0.75039463 2 28 Zn 0.62510505 0.12322952 0.62628932 1 29 O 0.87295233 0.37499550 0.62500599 1 30 O 0.87515631 0.12577666 0.87422595 1 31 O 0.62510360 0.37370903 0.87677307 1 32 O -0.00000307 0.50000075 -0.00000360 2 33 Zn 0.24751057 0.75039948 0.00349443 2 34 Zn 0.00307627 0.74944060 0.25055984 2 35 Zn 0.25363522 0.49557746 0.25047931 2 36 Zn 0.12764277 0.62201012 0.12809053 1 37 O 0.37665391 0.87274018 0.12726061 1 38 O 0.38933028 0.61356965 0.38643037 1 39 O 0.12764419 0.87190984 0.37798784 1 40 O 0.00000520 0.50000035 0.50000001 2 41 Zn 0.25363664 0.74952213 0.50442234 2 42 Zn -0.00307065 0.74944120 0.74944092 2 43 Zn 0.25363702 0.50442308 0.74952156 2 44 Zn 0.12705201 0.62500625 0.62500453 1 45 O 0.37489820 0.87677428 0.62629055 1 46 O 0.37489684 0.62629050 0.87677470 1 47 O 0.12484505 0.87422575 0.87422664 1 48 O 0.50000229 0.49999737 0.00000407 2 49 Zn 0.75248860 0.75039454 -0.00349567 2 50 Zn 0.50444849 0.75029533 0.24970439 2 51 Zn 0.74636502 0.50442300 0.25047976 2 52 Zn 0.62510565 0.62629029 0.12322815 1 53 O 0.87515661 0.87422524 0.12577603 1 54 O 0.87295205 0.62500617 0.37499713 1 55 O 0.62510302 0.87677279 0.37370996 1 56 O 0.74636512 0.74952116 0.49557831 2 57 Zn 0.49555187 0.75029506 0.75029562 2 58 Zn 0.74636490 0.49557751 0.74952011 2 59 Zn 0.61066998 0.61356923 0.61356876 1 60 O 0.87235629 0.87190920 0.62201591 1 61 O 0.87235685 0.62201347 0.87190802 1 62 O 0.62334905 0.87273976 0.87273814 1 63 O 0.50000053 0.50000132 0.49999935 3 64 Al superc: Internal auxiliary supercell: 3 x 3 x 3 = 27 superc: Number of atoms, orbitals, and projectors: 1728 24138 27648 outcell: Unit cell vectors (Ang): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7872 -60052.7831 -60052.7973 0.0072 -3.6524 Dipole moment in 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 -60052.7928 -60052.7796 -60052.7942 0.0055 -3.6558 Dipole moment in 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 -60052.7848 -60052.7832 -60052.7972 0.0019 -3.6539 Dipole moment in 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 -60052.7841 -60052.7832 -60052.7975 0.0012 -3.6532 Dipole moment in 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 -60052.7843 -60052.7830 -60052.7974 0.0015 -3.6531 Dipole moment in 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 -60052.7840 -60052.7834 -60052.7979 0.0004 -3.6531 Dipole moment in 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) = -60052.7834 siesta: Atomic forces (eV/Ang): 1 0.000032 0.000195 0.000115 2 -0.047973 0.004820 0.034281 3 0.019770 -0.002463 -0.002427 4 -0.047937 0.034386 0.004861 5 -0.092513 0.021452 0.021522 6 -0.020690 0.025651 -0.015216 7 -0.020675 -0.015243 0.025456 8 -0.088361 0.008447 0.008533 9 -0.000164 -0.000132 -0.000034 10 0.056393 -0.017655 -0.034082 11 -0.019852 -0.002508 0.002477 12 -0.048046 -0.034492 -0.004071 13 -0.042902 0.001249 -0.009123 14 -0.006945 -0.010099 0.010032 15 -0.071401 0.011506 -0.011603 16 -0.042747 0.009079 -0.001220 17 0.000183 0.000224 -0.000196 18 0.048003 0.004717 -0.034332 19 0.020431 -0.026817 -0.026601 20 0.047967 -0.034246 0.004749 21 0.071402 0.011461 0.011534 22 0.042706 0.009141 0.001220 23 0.042776 0.001195 0.009130 24 0.006927 -0.010082 -0.010074 25 0.000162 0.000304 -0.000103 26 -0.056302 -0.017673 0.034005 27 -0.020374 -0.026713 0.026801 28 0.048086 0.034705 -0.004144 29 0.020674 -0.015254 -0.025440 30 0.088377 0.008446 -0.008558 31 0.092478 0.021376 -0.021623 32 0.020701 0.025653 0.015146 33 -0.000148 -0.000129 -0.000132 34 -0.047957 -0.004846 -0.034394 35 -0.019843 0.002435 -0.002532 36 0.056500 -0.034091 -0.017667 37 -0.042732 -0.009029 0.001239 38 -0.071309 -0.011579 0.011394 39 -0.007244 0.012746 -0.012821 40 -0.042697 -0.001300 0.009115 41 0.000334 0.000001 0.000020 42 0.056543 0.017525 0.034019 43 0.019694 0.002529 0.002579 44 0.056415 0.033958 0.017645 45 -0.088359 -0.008454 -0.008359 46 -0.020575 0.015205 -0.025714 47 -0.020539 -0.025544 0.015322 48 -0.092418 -0.021340 -0.021649 49 0.000109 -0.000154 0.000138 50 0.048092 -0.004108 0.034624 51 -0.021158 0.025973 -0.025905 52 -0.056221 0.033940 -0.017523 53 0.020664 -0.025510 -0.015283 54 0.092419 -0.021675 0.021436 55 0.088348 -0.008536 0.008378 56 0.020751 0.015227 0.025636 57 -0.056494 0.017499 -0.034132 58 0.021089 0.025894 0.025933 59 -0.056511 -0.034189 0.017611 60 0.007275 0.012776 0.012831 61 0.042813 -0.001468 -0.009270 62 0.042744 -0.009141 -0.001399 63 0.071469 -0.011754 -0.011629 64 -0.000037 -0.001655 -0.000002 ---------------------------------------- Tot 0.001204 0.001834 0.000523 ---------------------------------------- Max 0.092513 Res 0.031659 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.092513 constrained Stress-tensor-Voigt (kbar): 63.09 20.60 20.59 0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60071.1669 Target enthalpy (eV/cell) -60052.7979 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 6.770 1.863 -0.039 1.742 1.742 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.781 1.861 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.781 1.861 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.774 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 13 6.774 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 14 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.773 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 16 6.774 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 21 6.773 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 22 6.774 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 23 6.774 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 24 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.781 1.861 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.774 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 31 6.770 1.863 -0.039 1.742 1.742 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.781 1.861 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.774 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 38 6.773 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 39 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.774 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 45 6.774 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 46 6.781 1.861 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.781 1.861 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.770 1.863 -0.039 1.742 1.742 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.781 1.861 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.770 1.863 -0.039 1.742 1.742 1.718 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.774 1.861 -0.038 1.750 1.750 1.708 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 56 6.781 1.861 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.774 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 62 6.774 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 63 6.773 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.094 0.005 0.005 0.007 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 11.253 0.485 0.160 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.225 0.225 0.237 2 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 3 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 9 11.236 0.481 0.161 1.975 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.006 0.222 0.216 0.235 10 11.222 0.458 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 17 11.235 0.477 0.162 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.231 18 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 19 11.217 0.448 0.182 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 20 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 25 11.226 0.458 0.170 1.975 1.975 1.984 1.974 1.983 0.007 0.006 0.004 0.007 0.005 0.222 0.221 0.234 26 11.222 0.458 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.217 0.448 0.182 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 28 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 33 11.236 0.481 0.161 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.005 0.008 0.005 0.216 0.222 0.235 34 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 35 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.222 0.458 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.235 0.477 0.161 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.237 42 11.222 0.458 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.222 0.458 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.226 0.458 0.170 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.222 0.234 50 11.236 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 51 11.217 0.448 0.182 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 52 11.222 0.458 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.222 0.458 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.217 0.448 0.182 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 59 11.222 0.458 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.135 0.541 0.029 0.213 0.213 0.230 0.093 0.093 0.091 0.131 0.123 0.122 0.131 0.125 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 90 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 0.00000066 0.00000571 0.00000720 2 1 Zn 0.24574120 0.24928024 -0.00396423 2 2 Zn -0.00403130 0.25088113 0.25088119 2 3 Zn 0.24574469 -0.00396656 0.24927897 2 4 Zn 0.12411394 0.12582573 0.12582647 1 5 O 0.37498419 0.37216728 0.12267752 1 6 O 0.37498351 0.12267947 0.37216954 1 7 O 0.12774715 0.37464625 0.37464663 1 8 O -0.00000441 -0.00000664 0.50000158 2 9 Zn 0.25331538 0.25046307 0.49481334 2 10 Zn 0.00403343 0.25088100 0.74911887 2 11 Zn 0.24574601 0.00397249 0.75070463 2 12 Zn 0.12756025 0.12819021 0.62084918 1 13 O 0.38833658 0.38687076 0.61313031 1 14 O 0.37569485 0.12666921 0.87333048 1 15 O 0.12756130 0.37914985 0.87180741 1 16 O 0.50000377 0.00000081 -0.00000815 2 17 Zn 0.75425861 0.24928064 0.00396489 2 18 Zn 0.49578646 0.25000803 0.25000504 2 19 Zn 0.75426011 0.00396433 0.24928020 2 20 Zn 0.62430376 0.12666860 0.12666899 1 21 O 0.87244024 0.37914831 0.12819277 1 22 O 0.87244016 0.12819143 0.37914768 1 23 O 0.61166469 0.38687056 0.38686955 1 24 O 0.50000300 0.00000706 0.49999750 2 25 Zn 0.74668484 0.25046523 0.50518663 2 26 Zn 0.50421170 0.25000797 0.74999204 2 27 Zn 0.75425554 -0.00397448 0.75070851 2 28 Zn 0.62501750 0.12268143 0.62782975 1 29 O 0.87225682 0.37464811 0.62535301 1 30 O 0.87588980 0.12582690 0.87417748 1 31 O 0.62501477 0.37216747 0.87732328 1 32 O -0.00000508 0.50000036 -0.00000568 2 33 Zn 0.24573821 0.75072038 0.00396778 2 34 Zn 0.00403330 0.74911801 0.25088229 2 35 Zn 0.25331350 0.49481261 0.25046254 2 36 Zn 0.12755791 0.62084922 0.12818992 1 37 O 0.37569813 0.87333167 0.12666791 1 38 O 0.38833534 0.61308832 0.38691217 1 39 O 0.12756004 0.87180841 0.37914803 1 40 O 0.00000803 0.50000066 0.50000032 2 41 Zn 0.25331665 0.74953962 0.50518813 2 42 Zn -0.00402704 0.74911923 0.74911892 2 43 Zn 0.25331788 0.50518940 0.74954019 2 44 Zn 0.12775174 0.62535330 0.62535191 1 45 O 0.37498948 0.87732347 0.62783286 1 46 O 0.37498689 0.62783241 0.87732425 1 47 O 0.12411243 0.87417663 0.87417811 1 48 O 0.50000483 0.49999753 0.00000626 2 49 Zn 0.75425809 0.75070704 -0.00397535 2 50 Zn 0.50422326 0.75000508 0.24999493 2 51 Zn 0.74668369 0.50518869 0.25046181 2 52 Zn 0.62501675 0.62783230 0.12267982 1 53 O 0.87589024 0.87417569 0.12582587 1 54 O 0.87225533 0.62535313 0.37465082 1 55 O 0.62501176 0.87732189 0.37216807 1 56 O 0.74668570 0.74953744 0.49481273 2 57 Zn 0.49577725 0.75000437 0.75000474 2 58 Zn 0.74668733 0.49481275 0.74953657 2 59 Zn 0.61166534 0.61308723 0.61308674 1 60 O 0.87244090 0.87180732 0.62085865 1 61 O 0.87244179 0.62085559 0.87180726 1 62 O 0.62430770 0.87333070 0.87332936 1 63 O 0.50000094 0.50000349 0.49999949 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7589 -60052.7619 -60052.7764 0.0165 -3.6532 Dipole moment in 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 -60052.7703 -60052.7388 -60052.7538 0.0088 -3.6583 Dipole moment in 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 -60052.7526 -60052.7537 -60052.7679 0.0070 -3.6555 Dipole moment in 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 -60052.7508 -60052.7512 -60052.7658 0.0037 -3.6542 Dipole moment in 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 -60052.7514 -60052.7488 -60052.7635 0.0027 -3.6539 Dipole moment in 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 -60052.7505 -60052.7488 -60052.7636 0.0006 -3.6541 Dipole moment in 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 -60052.7505 -60052.7488 -60052.7636 0.0006 -3.6541 Dipole moment in 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 -60052.7505 -60052.7495 -60052.7643 0.0002 -3.6543 Dipole moment in 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) = -60052.7495 siesta: Atomic forces (eV/Ang): 1 -0.000034 0.000235 0.000163 2 0.192375 0.028736 0.053744 3 0.151450 -0.031723 -0.031644 4 0.192019 0.054138 0.028933 5 -0.168586 0.044895 0.045018 6 -0.070611 0.185783 -0.011499 7 -0.070389 -0.011576 0.185291 8 -0.263786 0.046602 0.046650 9 -0.000326 -0.000159 -0.000138 10 0.208524 -0.081443 0.008585 11 -0.151671 -0.031858 0.031791 12 0.191592 -0.054606 -0.026782 13 -0.068676 0.020851 0.035698 14 0.078576 -0.050320 0.050104 15 -0.076416 0.087606 -0.087759 16 -0.068385 -0.035981 -0.020587 17 0.000363 0.000566 -0.000411 18 -0.192324 0.028474 -0.053917 19 0.063155 -0.113980 -0.113547 20 -0.193981 -0.051692 0.030418 21 0.076536 0.087558 0.087634 22 0.068238 -0.035783 0.020542 23 0.068302 0.020567 -0.035775 24 -0.078629 -0.050305 -0.050239 25 0.000224 0.000629 -0.000261 26 -0.208286 -0.081322 -0.008935 27 -0.062878 -0.113725 0.113898 28 -0.191777 0.055472 -0.027191 29 0.070369 -0.011690 -0.185260 30 0.263708 0.046602 -0.046701 31 0.168063 0.044530 -0.045637 32 0.070776 0.185819 0.011374 33 -0.000221 -0.000275 -0.000226 34 0.192597 -0.028684 -0.054232 35 -0.151861 0.031713 -0.032013 36 0.208670 0.008455 -0.081533 37 -0.068120 0.035930 0.020900 38 -0.076403 -0.087970 0.087771 39 0.077703 0.054201 -0.054252 40 -0.067954 -0.020760 -0.035864 41 0.000715 -0.000000 0.000023 42 0.208708 0.081302 -0.008655 43 0.151723 0.031859 0.031948 44 0.208588 -0.008933 0.081307 45 -0.264022 -0.046567 -0.046393 46 -0.070468 0.011539 -0.186102 47 -0.070318 -0.185629 0.011777 48 -0.168207 -0.044649 -0.045567 49 0.000182 -0.000378 0.000296 50 -0.191947 -0.026936 0.055169 51 -0.065158 0.112122 -0.112035 52 -0.208033 -0.008907 -0.081047 53 0.070499 -0.185515 -0.011734 54 0.167945 -0.045583 0.044690 55 0.263648 -0.046694 0.046343 56 0.070947 0.011531 0.185845 57 -0.208593 0.081335 0.008400 58 0.064939 0.111931 0.112139 59 -0.208805 0.008196 0.081464 60 -0.077527 0.054243 0.054441 61 0.068226 -0.021119 0.035128 62 0.068222 0.035324 -0.021139 63 0.076367 -0.088164 -0.087920 64 -0.000117 -0.004627 -0.000046 ---------------------------------------- Tot -0.000561 0.001192 0.002439 ---------------------------------------- Max 0.264022 Res 0.098682 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.264022 constrained Stress-tensor-Voigt (kbar): 62.98 20.53 20.53 0.01 -0.00 -0.00 (Free)E + p*V (eV/cell) -60071.0909 Target enthalpy (eV/cell) -60052.7643 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 6.772 1.863 -0.039 1.741 1.741 1.722 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.779 1.861 -0.039 1.750 1.742 1.723 -0.097 -0.096 -0.095 0.005 0.005 0.008 0.005 0.008 7 6.779 1.861 -0.039 1.742 1.750 1.723 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 8 6.775 1.861 -0.039 1.751 1.751 1.708 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 13 6.777 1.863 -0.040 1.747 1.745 1.720 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 14 6.752 1.822 -0.022 1.734 1.734 1.718 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.770 1.862 -0.039 1.746 1.746 1.710 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 16 6.777 1.863 -0.040 1.745 1.747 1.720 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 21 6.770 1.862 -0.039 1.746 1.746 1.710 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 22 6.777 1.863 -0.040 1.745 1.747 1.720 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 23 6.777 1.863 -0.040 1.747 1.745 1.720 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 24 6.752 1.822 -0.022 1.734 1.734 1.718 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.779 1.861 -0.039 1.742 1.750 1.723 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 30 6.775 1.861 -0.039 1.751 1.751 1.708 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 31 6.772 1.863 -0.039 1.741 1.741 1.722 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.779 1.861 -0.039 1.750 1.742 1.723 -0.097 -0.096 -0.095 0.005 0.005 0.008 0.005 0.008 37 6.777 1.863 -0.040 1.745 1.747 1.720 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 38 6.770 1.862 -0.039 1.746 1.746 1.710 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 39 6.753 1.822 -0.022 1.734 1.734 1.718 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.777 1.863 -0.040 1.747 1.745 1.720 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 45 6.775 1.861 -0.039 1.751 1.751 1.708 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 46 6.779 1.861 -0.039 1.742 1.750 1.723 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 47 6.779 1.861 -0.039 1.750 1.742 1.723 -0.097 -0.096 -0.095 0.005 0.005 0.008 0.005 0.008 48 6.772 1.863 -0.039 1.741 1.741 1.722 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.779 1.861 -0.039 1.750 1.742 1.723 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 54 6.772 1.863 -0.039 1.741 1.741 1.722 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.775 1.861 -0.039 1.751 1.751 1.708 -0.097 -0.097 -0.094 0.005 0.005 0.007 0.005 0.008 56 6.779 1.861 -0.039 1.742 1.750 1.723 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 60 6.753 1.822 -0.022 1.734 1.734 1.718 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.777 1.863 -0.040 1.747 1.745 1.720 -0.097 -0.097 -0.095 0.005 0.005 0.008 0.005 0.008 62 6.777 1.863 -0.040 1.745 1.747 1.720 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 63 6.770 1.862 -0.039 1.746 1.746 1.710 -0.096 -0.096 -0.093 0.005 0.005 0.007 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 11.253 0.480 0.163 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.227 0.227 0.237 2 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.224 0.235 3 11.241 0.479 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.236 4 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.222 0.235 9 11.231 0.473 0.165 1.974 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.006 0.222 0.215 0.235 10 11.221 0.456 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.241 0.479 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.236 12 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.222 0.235 17 11.231 0.475 0.162 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.232 18 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.224 0.235 19 11.218 0.451 0.180 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 20 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.222 0.235 25 11.230 0.465 0.167 1.975 1.975 1.984 1.974 1.983 0.007 0.006 0.005 0.007 0.005 0.222 0.222 0.234 26 11.221 0.456 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.218 0.451 0.180 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 28 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.224 0.222 0.235 33 11.231 0.473 0.165 1.975 1.976 1.984 1.974 1.982 0.007 0.006 0.005 0.008 0.005 0.215 0.222 0.235 34 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.224 0.235 35 11.241 0.479 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.236 36 11.221 0.456 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.242 0.487 0.157 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.237 42 11.221 0.456 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.241 0.479 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.236 44 11.221 0.456 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.230 0.465 0.167 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.234 50 11.235 0.468 0.168 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.224 0.235 51 11.218 0.451 0.180 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 52 11.221 0.456 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.221 0.456 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.218 0.451 0.180 1.974 1.972 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 59 11.221 0.456 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.140 0.543 0.029 0.214 0.214 0.229 0.092 0.092 0.093 0.132 0.122 0.122 0.132 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 90 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 0.00000073 0.00000339 0.00000482 2 1 Zn 0.24739113 0.24957912 -0.00352439 2 2 Zn -0.00314084 0.25058139 0.25058137 2 3 Zn 0.24739307 -0.00352496 0.24957861 2 4 Zn 0.12479587 0.12577963 0.12577980 1 5 O 0.37490174 0.37360270 0.12318979 1 6 O 0.37490164 0.12319071 0.37360412 1 7 O 0.12709788 0.37497039 0.37496989 1 8 O -0.00000286 -0.00000429 0.50000130 2 9 Zn 0.25361355 0.25047869 0.49552545 2 10 Zn 0.00314267 0.25058132 0.74941868 2 11 Zn 0.24739231 0.00352731 0.75041471 2 12 Zn 0.12763807 0.12809682 0.62193064 1 13 O 0.38926253 0.38644728 0.61355321 1 14 O 0.37658614 0.12722035 0.87277968 1 15 O 0.12763857 0.37806846 0.87190243 1 16 O 0.50000220 0.00000123 -0.00000541 2 17 Zn 0.75260858 0.24957916 0.00352468 2 18 Zn 0.49557190 0.24972930 0.24972831 2 19 Zn 0.75260971 0.00352365 0.24957886 2 20 Zn 0.62341324 0.12721991 0.12721995 1 21 O 0.87236230 0.37806743 0.12809762 1 22 O 0.87236220 0.12809729 0.37806753 1 23 O 0.61073814 0.38644713 0.38644635 1 24 O 0.50000163 0.00000527 0.49999826 2 25 Zn 0.74638714 0.25047990 0.50447458 2 26 Zn 0.50442745 0.24972949 0.75027033 2 27 Zn 0.75260816 -0.00352613 0.75041622 2 28 Zn 0.62509903 0.12319182 0.62639526 1 29 O 0.87290450 0.37497161 0.62502986 1 30 O 0.87520676 0.12578012 0.87422262 1 31 O 0.62509749 0.37360301 0.87681091 1 32 O -0.00000321 0.50000072 -0.00000374 2 33 Zn 0.24738867 0.75042155 0.00352698 2 34 Zn 0.00314209 0.74941842 0.25058201 2 35 Zn 0.25361309 0.49552485 0.25047815 2 36 Zn 0.12763693 0.62193028 0.12809736 1 37 O 0.37658817 0.87278086 0.12721985 1 38 O 0.38926186 0.61353655 0.38646351 1 39 O 0.12763841 0.87190286 0.37806763 1 40 O 0.00000539 0.50000038 0.50000003 2 41 Zn 0.25361463 0.74952333 0.50447501 2 42 Zn -0.00313643 0.74941906 0.74941878 2 43 Zn 0.25361507 0.50447579 0.74952284 2 44 Zn 0.12710013 0.62503011 0.62502842 1 45 O 0.37490448 0.87681205 0.62639662 1 46 O 0.37490303 0.62639654 0.87681250 1 47 O 0.12479466 0.87422237 0.87422331 1 48 O 0.50000246 0.49999738 0.00000422 2 49 Zn 0.75261029 0.75041603 -0.00352866 2 50 Zn 0.50443300 0.75027536 0.24972437 2 51 Zn 0.74638693 0.50447566 0.25047852 2 52 Zn 0.62509954 0.62639634 0.12319044 1 53 O 0.87520707 0.87422183 0.12577946 1 54 O 0.87290413 0.62503003 0.37497332 1 55 O 0.62509674 0.87681055 0.37360392 1 56 O 0.74638717 0.74952228 0.49552566 2 57 Zn 0.49556737 0.75027507 0.75027562 2 58 Zn 0.74638707 0.49552491 0.74952124 2 59 Zn 0.61073844 0.61353608 0.61353561 1 60 O 0.87236211 0.87190220 0.62193632 1 61 O 0.87236269 0.62193384 0.87190109 1 62 O 0.62341499 0.87278040 0.87277880 1 63 O 0.50000056 0.50000147 0.49999936 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7922 -60052.7652 -60052.7800 0.0191 -3.6549 Dipole moment in 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 -60052.8010 -60052.7745 -60052.7886 0.0081 -3.6507 Dipole moment in 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 -60052.7880 -60052.7756 -60052.7905 0.0063 -3.6517 Dipole moment in 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 -60052.7852 -60052.7794 -60052.7941 0.0030 -3.6531 Dipole moment in 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 -60052.7854 -60052.7800 -60052.7946 0.0029 -3.6535 Dipole moment in 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 -60052.7846 -60052.7822 -60052.7967 0.0005 -3.6533 Dipole moment in 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 -60052.7846 -60052.7822 -60052.7966 0.0006 -3.6533 Dipole moment in 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 -60052.7844 -60052.7832 -60052.7977 0.0002 -3.6531 Dipole moment in 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) = -60052.7835 siesta: Atomic forces (eV/Ang): 1 0.000020 0.000176 0.000099 2 -0.032815 0.008082 0.033700 3 0.032122 -0.010082 -0.010038 4 -0.032997 0.033943 0.008216 5 -0.098050 0.023742 0.023817 6 -0.027213 0.036551 -0.014652 7 -0.027162 -0.014660 0.036358 8 -0.102619 0.010349 0.010458 9 -0.000166 -0.000138 -0.000041 10 0.067511 -0.021372 -0.032609 11 -0.032231 -0.010131 0.010100 12 -0.033057 -0.034056 -0.007317 13 -0.046468 0.001856 -0.006151 14 -0.000613 -0.013891 0.013796 15 -0.070939 0.016317 -0.016420 16 -0.046328 0.006099 -0.001813 17 0.000192 0.000236 -0.000214 18 0.032889 0.008011 -0.033760 19 0.026734 -0.032912 -0.032754 20 0.032804 -0.033679 0.008005 21 0.070975 0.016242 0.016306 22 0.046288 0.006147 0.001791 23 0.046326 0.001766 0.006104 24 0.000585 -0.013916 -0.013881 25 0.000174 0.000299 -0.000123 26 -0.067385 -0.021387 0.032547 27 -0.026642 -0.032804 0.032895 28 0.032956 0.034188 -0.007373 29 0.027160 -0.014704 -0.036348 30 0.102636 0.010356 -0.010474 31 0.097965 0.023517 -0.023924 32 0.027223 0.036580 0.014665 33 -0.000149 -0.000132 -0.000144 34 -0.032776 -0.008107 -0.033845 35 -0.032222 0.010037 -0.010179 36 0.067613 -0.032629 -0.021365 37 -0.046176 -0.005937 0.001918 38 -0.070936 -0.016462 0.016287 39 -0.000989 0.015729 -0.015831 40 -0.046199 -0.001832 0.006092 41 0.000356 0.000007 0.000023 42 0.067595 0.021241 0.032579 43 0.032149 0.010124 0.010167 44 0.067508 0.032483 0.021339 45 -0.102622 -0.010377 -0.010276 46 -0.027080 0.014734 -0.036656 47 -0.027046 -0.036472 0.014856 48 -0.097976 -0.023558 -0.023935 49 0.000117 -0.000160 0.000141 50 0.032943 -0.007323 0.034081 51 -0.027486 0.032160 -0.032095 52 -0.067303 0.032456 -0.021202 53 0.027192 -0.036410 -0.014728 54 0.097888 -0.023988 0.023574 55 0.102564 -0.010444 0.010188 56 0.027304 0.014695 0.036553 57 -0.067574 0.021228 -0.032674 58 0.027399 0.032073 0.032125 59 -0.067632 -0.032733 0.021299 60 0.001043 0.015762 0.015856 61 0.046318 -0.002048 -0.006306 62 0.046321 -0.006178 -0.002010 63 0.070955 -0.016580 -0.016388 64 -0.000041 -0.001843 -0.000002 ---------------------------------------- Tot 0.000930 0.000242 0.000408 ---------------------------------------- Max 0.102636 Res 0.034534 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.102636 constrained Stress-tensor-Voigt (kbar): 63.07 20.58 20.58 0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60071.1569 Target enthalpy (eV/cell) -60052.7979 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 6.770 1.863 -0.039 1.742 1.742 1.719 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.781 1.860 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.781 1.860 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.774 1.861 -0.038 1.751 1.751 1.708 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 13 6.775 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 14 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.772 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 16 6.775 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 21 6.772 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 22 6.775 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 23 6.775 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 24 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.781 1.860 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.774 1.861 -0.038 1.751 1.751 1.708 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 31 6.770 1.863 -0.039 1.742 1.742 1.719 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.781 1.860 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.775 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 38 6.772 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 39 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.775 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 45 6.774 1.861 -0.038 1.751 1.751 1.708 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 46 6.781 1.860 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.781 1.860 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.770 1.863 -0.039 1.742 1.742 1.719 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.781 1.860 -0.039 1.750 1.744 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.770 1.863 -0.039 1.742 1.742 1.719 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.774 1.861 -0.038 1.751 1.751 1.708 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 56 6.781 1.860 -0.039 1.744 1.750 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.754 1.822 -0.023 1.735 1.735 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.775 1.863 -0.040 1.746 1.746 1.717 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 62 6.775 1.863 -0.040 1.746 1.746 1.717 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 63 6.772 1.862 -0.039 1.746 1.746 1.714 -0.097 -0.097 -0.093 0.005 0.005 0.007 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 11.253 0.484 0.160 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.225 0.225 0.237 2 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 3 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 9 11.236 0.481 0.161 1.975 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.006 0.222 0.216 0.235 10 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 17 11.234 0.477 0.162 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.231 18 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 19 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 20 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 25 11.226 0.459 0.170 1.975 1.975 1.984 1.974 1.983 0.007 0.006 0.004 0.007 0.005 0.222 0.221 0.234 26 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 28 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 33 11.236 0.481 0.161 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.005 0.008 0.005 0.216 0.222 0.235 34 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 35 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.235 0.478 0.160 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.237 42 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.239 0.477 0.163 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.226 0.459 0.170 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.222 0.234 50 11.236 0.469 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 51 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 52 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.222 0.457 0.177 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.217 0.448 0.181 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 59 11.222 0.457 0.177 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.135 0.541 0.029 0.213 0.213 0.230 0.093 0.093 0.092 0.131 0.123 0.122 0.131 0.125 mulliken: Qtot = 567.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0148 * Maximum dynamic memory allocated = 91 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 0.00000087 0.00000635 0.00000708 2 1 Zn 0.24618961 0.24948982 -0.00344902 2 2 Zn -0.00335577 0.25065220 0.25065264 2 3 Zn 0.24619083 -0.00344827 0.24949016 2 4 Zn 0.12356426 0.12603036 0.12603155 1 5 O 0.37471077 0.37315236 0.12276644 1 6 O 0.37471079 0.12276785 0.37315242 1 7 O 0.12656560 0.37488857 0.37488959 1 8 O -0.00000516 -0.00000691 0.50000106 2 9 Zn 0.25403533 0.25026736 0.49482087 2 10 Zn 0.00335682 0.25065163 0.74934800 2 11 Zn 0.24619070 0.00345154 0.75050629 2 12 Zn 0.12719061 0.12816627 0.62127189 1 13 O 0.38874311 0.38655067 0.61344924 1 14 O 0.37547415 0.12706909 0.87292978 1 15 O 0.12719263 0.37872668 0.87183248 1 16 O 0.50000474 0.00000324 -0.00000896 2 17 Zn 0.75381080 0.24948939 0.00344895 2 18 Zn 0.49592360 0.24957196 0.24957136 2 19 Zn 0.75381140 0.00344895 0.24948896 2 20 Zn 0.62452511 0.12706784 0.12706868 1 21 O 0.87280826 0.37872583 0.12816743 1 22 O 0.87280850 0.12816630 0.37872511 1 23 O 0.61125765 0.38655026 0.38654968 1 24 O 0.50000390 0.00000910 0.49999667 2 25 Zn 0.74596620 0.25026895 0.50517854 2 26 Zn 0.50407590 0.24957304 0.75042775 2 27 Zn 0.75380948 -0.00345086 0.75050858 2 28 Zn 0.62529004 0.12276902 0.62684702 1 29 O 0.87343781 0.37489020 0.62510995 1 30 O 0.87643824 0.12602910 0.87397069 1 31 O 0.62528839 0.37315287 0.87723444 1 32 O -0.00000554 0.49999927 -0.00000618 2 33 Zn 0.24618720 0.75051058 0.00345077 2 34 Zn 0.00335657 0.74934681 0.25065220 2 35 Zn 0.25403497 0.49482001 0.25026689 2 36 Zn 0.12719134 0.62127378 0.12816694 1 37 O 0.37547690 0.87293056 0.12706786 1 38 O 0.38873886 0.61343684 0.38656248 1 39 O 0.12719298 0.87183305 0.37872523 1 40 O 0.00000996 0.50000060 0.50000041 2 41 Zn 0.25403725 0.74973380 0.50517987 2 42 Zn -0.00335121 0.74934860 0.74934871 2 43 Zn 0.25403737 0.50518001 0.74973482 2 44 Zn 0.12656912 0.62511115 0.62511057 1 45 O 0.37471609 0.87723571 0.62684642 1 46 O 0.37471430 0.62684789 0.87723749 1 47 O 0.12356353 0.87397359 0.87397124 1 48 O 0.50000479 0.49999594 0.00000669 2 49 Zn 0.75381174 0.75050815 -0.00345348 2 50 Zn 0.50407743 0.75043026 0.24957024 2 51 Zn 0.74596618 0.50517930 0.25026819 2 52 Zn 0.62529014 0.62684832 0.12276728 1 53 O 0.87643795 0.87396875 0.12602878 1 54 O 0.87343619 0.62511038 0.37489087 1 55 O 0.62528710 0.87723379 0.37315335 1 56 O 0.74596504 0.74973200 0.49482001 2 57 Zn 0.49592226 0.75042891 0.75042986 2 58 Zn 0.74596539 0.49481913 0.74973172 2 59 Zn 0.61126213 0.61343635 0.61343675 1 60 O 0.87280881 0.87183011 0.62127821 1 61 O 0.87280958 0.62127662 0.87182994 1 62 O 0.62452790 0.87292871 0.87292907 1 63 O 0.50000041 0.49998511 0.49999941 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7985 -60052.7778 -60052.7923 0.0075 -3.6532 Dipole moment in 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 -60052.8305 -60052.7755 -60052.7898 0.0105 -3.6572 Dipole moment in 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 -60052.7919 -60052.7820 -60052.7967 0.0040 -3.6536 Dipole moment in 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 -60052.7914 -60052.7837 -60052.7980 0.0027 -3.6534 Dipole moment in 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 -60052.7916 -60052.7873 -60052.8016 0.0010 -3.6532 Dipole moment in 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 -60052.7912 -60052.7903 -60052.8047 0.0003 -3.6533 Dipole moment in 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) = -60052.7903 siesta: Atomic forces (eV/Ang): 1 0.000096 0.000193 0.000272 2 0.048803 0.024902 -0.009168 3 0.007243 0.025332 0.025341 4 0.048876 -0.009346 0.024778 5 -0.042016 0.001363 0.001240 6 0.010699 0.035770 -0.011349 7 0.010651 -0.011209 0.035914 8 -0.028739 0.005897 0.005903 9 -0.000359 -0.000415 -0.000034 10 -0.031597 0.001843 0.036925 11 -0.007308 0.025276 -0.025412 12 0.048666 0.008928 -0.024578 13 0.017991 0.013338 0.013774 14 0.070993 -0.017418 0.017127 15 -0.028603 0.020625 -0.020512 16 0.018014 -0.013948 -0.013354 17 0.000412 0.000092 -0.000534 18 -0.048790 0.024825 0.009121 19 -0.012907 -0.034326 -0.034325 20 -0.048905 0.008986 0.024880 21 0.028720 0.020610 0.020457 22 -0.018085 -0.013889 0.013297 23 -0.018099 0.013375 -0.013800 24 -0.071014 -0.017433 -0.017145 25 0.000417 0.000480 -0.000171 26 0.031633 0.001874 -0.036809 27 0.012940 -0.034296 0.034338 28 -0.048546 -0.008935 -0.024650 29 -0.010496 -0.011234 -0.035863 30 0.028853 0.005957 -0.006021 31 0.041962 0.001271 -0.001312 32 -0.010555 0.035803 0.011375 33 -0.000299 0.000003 -0.000315 34 0.049064 -0.024819 0.009067 35 -0.007305 -0.025280 0.025286 36 -0.031432 0.037059 0.001988 37 0.017879 0.013622 0.013239 38 -0.028678 -0.020256 0.020457 39 0.071710 0.017294 -0.017615 40 0.017987 -0.013413 -0.013796 41 0.000886 0.000118 0.000070 42 -0.031279 -0.001966 -0.036974 43 0.007288 -0.025245 -0.025261 44 -0.031397 -0.036803 -0.001930 45 -0.028863 -0.006001 -0.005840 46 0.010691 0.011501 -0.035978 47 0.010689 -0.036122 0.011392 48 -0.042139 -0.001204 -0.001281 49 0.000384 -0.000133 0.000392 50 -0.048818 -0.024593 -0.008844 51 0.012517 0.033721 -0.033705 52 0.031464 -0.036750 0.001944 53 -0.010450 -0.036056 -0.011274 54 0.042022 -0.001088 0.001197 55 0.028958 -0.006080 0.005983 56 -0.010489 0.011484 0.035871 57 0.031300 -0.002041 0.036948 58 -0.012595 0.033650 0.033612 59 0.031412 0.037015 -0.002081 60 -0.071659 0.017178 0.017496 61 -0.018262 -0.013388 0.013738 62 -0.018157 0.013675 -0.013416 63 0.028595 -0.020438 -0.020568 64 0.000018 0.000885 -0.000021 ---------------------------------------- Tot 0.001992 -0.000180 -0.000515 ---------------------------------------- Max 0.071710 Res 0.024643 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.071710 constrained Stress-tensor-Voigt (kbar): 63.26 21.00 21.00 0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60071.3474 Target enthalpy (eV/cell) -60052.8046 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 6.772 1.863 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.780 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.780 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 13 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 14 6.753 1.822 -0.023 1.734 1.734 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.771 1.863 -0.039 1.746 1.746 1.711 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 16 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 21 6.771 1.863 -0.039 1.746 1.746 1.711 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 22 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 23 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 24 6.753 1.822 -0.023 1.734 1.734 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.780 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 31 6.772 1.863 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.780 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 38 6.771 1.863 -0.039 1.746 1.746 1.711 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 39 6.753 1.822 -0.023 1.734 1.734 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 45 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 46 6.780 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.780 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.772 1.863 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.780 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.772 1.863 -0.039 1.742 1.742 1.721 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 56 6.780 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.753 1.822 -0.023 1.734 1.734 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 62 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 63 6.771 1.863 -0.039 1.746 1.746 1.711 -0.096 -0.096 -0.093 0.005 0.005 0.007 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 0.478 0.163 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 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 3 11.237 0.473 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 9 11.232 0.474 0.164 1.974 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.006 0.222 0.216 0.235 10 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.237 0.473 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 17 11.238 0.483 0.159 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.232 18 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 19 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 20 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 25 11.227 0.461 0.169 1.975 1.975 1.984 1.974 1.983 0.007 0.006 0.004 0.007 0.005 0.222 0.221 0.234 26 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 28 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 33 11.232 0.474 0.164 1.975 1.976 1.984 1.974 1.982 0.007 0.006 0.005 0.008 0.005 0.216 0.222 0.235 34 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 35 11.237 0.473 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.232 0.474 0.162 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.219 0.219 0.237 42 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.237 0.473 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.227 0.461 0.169 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.222 0.234 50 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 51 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 52 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 59 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.141 0.544 0.029 0.214 0.214 0.229 0.092 0.092 0.092 0.132 0.123 0.122 0.132 0.126 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 91 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 0.00000083 0.00000552 0.00000645 2 1 Zn 0.24652679 0.24951488 -0.00347017 2 2 Zn -0.00329546 0.25063233 0.25063264 2 3 Zn 0.24652821 -0.00346979 0.24951498 2 4 Zn 0.12390988 0.12596000 0.12596090 1 5 O 0.37476436 0.37327874 0.12288524 1 6 O 0.37476435 0.12288652 0.37327918 1 7 O 0.12671497 0.37491153 0.37491212 1 8 O -0.00000452 -0.00000617 0.50000113 2 9 Zn 0.25391697 0.25032667 0.49501860 2 10 Zn 0.00329673 0.25063190 0.74936784 2 11 Zn 0.24652790 0.00347280 0.75048059 2 12 Zn 0.12731618 0.12814678 0.62145675 1 13 O 0.38888887 0.38652166 0.61347842 1 14 O 0.37578620 0.12711154 0.87288766 1 15 O 0.12731778 0.37854197 0.87185211 1 16 O 0.50000403 0.00000267 -0.00000796 2 17 Zn 0.75347342 0.24951458 0.00347020 2 18 Zn 0.49582490 0.24961611 0.24961540 2 19 Zn 0.75347417 0.00346992 0.24951419 2 20 Zn 0.62421309 0.12711052 0.12711113 1 21 O 0.87268311 0.37854106 0.12814784 1 22 O 0.87268326 0.12814693 0.37854057 1 23 O 0.61111186 0.38652132 0.38652069 1 24 O 0.50000326 0.00000802 0.49999711 2 25 Zn 0.74608432 0.25032815 0.50498099 2 26 Zn 0.50417455 0.24961694 0.75038358 2 27 Zn 0.75347236 -0.00347198 0.75048266 2 28 Zn 0.62523644 0.12288767 0.62672024 1 29 O 0.87328815 0.37491305 0.62508747 1 30 O 0.87609265 0.12595923 0.87404139 1 31 O 0.62523482 0.37327920 0.87711559 1 32 O -0.00000489 0.49999968 -0.00000550 2 33 Zn 0.24652436 0.75048560 0.00347216 2 34 Zn 0.00329638 0.74936691 0.25063250 2 35 Zn 0.25391658 0.49501781 0.25032618 2 36 Zn 0.12731639 0.62145801 0.12814741 1 37 O 0.37578876 0.87288855 0.12711051 1 38 O 0.38888562 0.61346482 0.38653471 1 39 O 0.12731798 0.87185264 0.37854069 1 40 O 0.00000868 0.50000054 0.50000030 2 41 Zn 0.25391865 0.74967473 0.50498207 2 42 Zn -0.00329094 0.74936837 0.74936837 2 43 Zn 0.25391886 0.50498238 0.74967534 2 44 Zn 0.12671814 0.62508841 0.62508752 1 45 O 0.37476895 0.87711682 0.62672020 1 46 O 0.37476727 0.62672123 0.87711823 1 47 O 0.12390902 0.87404340 0.87404198 1 48 O 0.50000414 0.49999634 0.00000600 2 49 Zn 0.75347458 0.75048230 -0.00347458 2 50 Zn 0.50417722 0.75038680 0.24961350 2 51 Zn 0.74608425 0.50498184 0.25032722 2 52 Zn 0.62523665 0.62672148 0.12288603 1 53 O 0.87609253 0.87403977 0.12595881 1 54 O 0.87328688 0.62508783 0.37491401 1 55 O 0.62523368 0.87711502 0.37327980 1 56 O 0.74608350 0.74967314 0.49501803 2 57 Zn 0.49582267 0.75038574 0.75038657 2 58 Zn 0.74608373 0.49501719 0.74967266 2 59 Zn 0.61111517 0.61346433 0.61346449 1 60 O 0.87268345 0.87185034 0.62146289 1 61 O 0.87268417 0.62146105 0.87184991 1 62 O 0.62421559 0.87288709 0.87288690 1 63 O 0.50000045 0.49998970 0.49999940 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7928 -60052.7934 -60052.8077 0.0021 -3.6534 Dipole moment in 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 -60052.7955 -60052.7908 -60052.8052 0.0031 -3.6530 Dipole moment in 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 -60052.7922 -60052.7929 -60052.8072 0.0011 -3.6532 Dipole moment in 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 -60052.7923 -60052.7925 -60052.8069 0.0003 -3.6532 Dipole moment in 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) = -60052.7923 siesta: Atomic forces (eV/Ang): 1 0.000049 0.000188 0.000216 2 0.014821 0.024271 0.004858 3 0.010757 0.018170 0.018181 4 0.014852 0.004769 0.024208 5 -0.058790 0.007842 0.007762 6 0.000272 0.033233 -0.012167 7 0.000288 -0.012126 0.033244 8 -0.047926 0.007023 0.007044 9 -0.000283 -0.000325 -0.000052 10 -0.002061 -0.002629 0.016509 11 -0.010797 0.018096 -0.018208 12 0.014684 -0.005127 -0.023774 13 0.001624 0.011713 0.008309 14 0.050311 -0.015911 0.015742 15 -0.041370 0.019501 -0.019456 16 0.001561 -0.008433 -0.011812 17 0.000324 0.000120 -0.000437 18 -0.014789 0.024178 -0.004909 19 -0.003932 -0.035234 -0.035192 20 -0.014891 -0.004995 0.024218 21 0.041471 0.019497 0.019407 22 -0.001624 -0.008404 0.011767 23 -0.001624 0.011809 -0.008338 24 -0.050331 -0.015911 -0.015770 25 0.000292 0.000397 -0.000163 26 0.002115 -0.002610 -0.016408 27 0.003995 -0.035167 0.035237 28 -0.014593 0.005169 -0.023885 29 -0.000182 -0.012187 -0.033185 30 0.048023 0.007065 -0.007140 31 0.058764 0.007727 -0.007754 32 -0.000106 0.033232 0.012163 33 -0.000243 -0.000016 -0.000260 34 0.015027 -0.024196 -0.004964 35 -0.010797 -0.018128 0.018088 36 -0.001894 0.016597 -0.002510 37 0.001537 0.008309 0.011669 38 -0.041428 -0.019277 0.019393 39 0.050767 0.016460 -0.016678 40 0.001583 -0.011841 -0.008340 41 0.000696 0.000087 0.000057 42 -0.001753 0.002471 -0.016496 43 0.010762 -0.018085 -0.018074 44 -0.001891 -0.016452 0.002475 45 -0.048031 -0.007099 -0.006940 46 0.000227 0.012319 -0.033376 47 0.000268 -0.033429 0.012229 48 -0.058804 -0.007647 -0.007793 49 0.000282 -0.000155 0.000330 50 -0.014790 -0.023811 0.005235 51 0.003266 0.034082 -0.034058 52 0.002028 -0.016396 -0.002499 53 -0.000142 -0.033363 -0.012187 54 0.058792 -0.007767 0.007636 55 0.048085 -0.007151 0.007054 56 -0.000019 0.012270 0.033272 57 0.001809 0.002429 0.016482 58 -0.003360 0.034015 0.033999 59 0.001890 0.016555 0.002446 60 -0.050785 0.016487 0.016689 61 -0.001708 -0.011844 0.008212 62 -0.001682 0.008195 -0.011900 63 0.041371 -0.019433 -0.019489 64 -0.000078 -0.000142 -0.000015 ---------------------------------------- Tot 0.001894 -0.001013 -0.000097 ---------------------------------------- Max 0.058804 Res 0.020343 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.058804 constrained Stress-tensor-Voigt (kbar): 63.18 20.87 20.87 0.00 0.00 -0.00 (Free)E + p*V (eV/cell) -60071.2870 Target enthalpy (eV/cell) -60052.8067 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 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.781 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.781 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 13 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 14 6.753 1.822 -0.022 1.735 1.735 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.771 1.862 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 16 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 21 6.771 1.862 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 22 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 23 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 24 6.753 1.822 -0.022 1.735 1.735 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.781 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 31 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.781 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 38 6.771 1.862 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 39 6.753 1.822 -0.022 1.734 1.735 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 45 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 46 6.781 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.781 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.781 1.861 -0.039 1.750 1.743 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.772 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 56 6.781 1.861 -0.039 1.743 1.750 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.753 1.822 -0.022 1.734 1.734 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.775 1.863 -0.040 1.746 1.745 1.718 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 62 6.775 1.863 -0.040 1.745 1.746 1.718 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 63 6.771 1.862 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093 0.005 0.005 0.007 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 11.250 0.479 0.163 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 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 3 11.238 0.474 0.164 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 9 11.233 0.475 0.164 1.974 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.006 0.222 0.216 0.235 10 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.238 0.474 0.164 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 17 11.237 0.482 0.160 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.232 18 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 19 11.219 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 20 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 25 11.227 0.460 0.169 1.975 1.975 1.984 1.974 1.983 0.007 0.006 0.004 0.007 0.005 0.222 0.221 0.234 26 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.219 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 28 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 33 11.233 0.475 0.164 1.975 1.976 1.984 1.974 1.982 0.007 0.006 0.005 0.008 0.005 0.216 0.222 0.235 34 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 35 11.238 0.474 0.164 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.233 0.475 0.161 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.237 42 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.238 0.474 0.164 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.227 0.460 0.169 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.222 0.234 50 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 51 11.219 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 52 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.222 0.458 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.219 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 59 11.222 0.458 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.139 0.544 0.029 0.214 0.214 0.230 0.092 0.092 0.092 0.131 0.122 0.122 0.131 0.125 mulliken: Qtot = 567.000 cgvc: Finished line minimization 6. Mean atomic displacement = 0.0106 * Maximum dynamic memory allocated = 91 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 0.00000161 0.00000890 0.00001028 2 1 Zn 0.24670650 0.24992927 -0.00338300 2 2 Zn -0.00313509 0.25094882 0.25094933 2 3 Zn 0.24670838 -0.00338407 0.24992831 2 4 Zn 0.12292391 0.12610663 0.12610620 1 5 O 0.37475997 0.37383118 0.12265620 1 6 O 0.37476022 0.12265819 0.37383176 1 7 O 0.12593269 0.37502889 0.37502990 1 8 O -0.00000910 -0.00001189 0.50000022 2 9 Zn 0.25390357 0.25027171 0.49527114 2 10 Zn 0.00313571 0.25094708 0.74905070 2 11 Zn 0.24670545 0.00338095 0.75007489 2 12 Zn 0.12732149 0.12835189 0.62157001 1 13 O 0.38966099 0.38625205 0.61374509 1 14 O 0.37508122 0.12744085 0.87255907 1 15 O 0.12732215 0.37842655 0.87164529 1 16 O 0.50000926 0.00000483 -0.00001566 2 17 Zn 0.75329425 0.24992734 0.00338212 2 18 Zn 0.49577873 0.24900150 0.24900153 2 19 Zn 0.75329336 0.00338040 0.24992763 2 20 Zn 0.62491967 0.12743973 0.12743882 1 21 O 0.87267774 0.37842615 0.12835389 1 22 O 0.87267790 0.12835368 0.37842676 1 23 O 0.61033943 0.38625169 0.38625350 1 24 O 0.50000799 0.00001504 0.49999423 2 25 Zn 0.74609862 0.25027354 0.50473016 2 26 Zn 0.50422174 0.24900352 0.75099826 2 27 Zn 0.75329625 -0.00337944 0.75007508 2 28 Zn 0.62524226 0.12265831 0.62616868 1 29 O 0.87407201 0.37503115 0.62496803 1 30 O 0.87707820 0.12610379 0.87389624 1 31 O 0.62524184 0.37383163 0.87734457 1 32 O -0.00000883 0.49999934 -0.00001008 2 33 Zn 0.24670734 0.75007249 0.00338311 2 34 Zn 0.00313537 0.74905111 0.25094754 2 35 Zn 0.25390583 0.49527185 0.25027328 2 36 Zn 0.12732040 0.62157136 0.12835176 1 37 O 0.37508288 0.87256303 0.12743794 1 38 O 0.38966479 0.61374407 0.38625167 1 39 O 0.12732274 0.87164531 0.37842686 1 40 O 0.00001990 0.50000204 0.50000130 2 41 Zn 0.25391018 0.74972693 0.50472977 2 42 Zn -0.00313050 0.74905337 0.74905358 2 43 Zn 0.25390818 0.50473080 0.74972766 2 44 Zn 0.12593425 0.62496971 0.62497162 1 45 O 0.37476397 0.87734850 0.62616525 1 46 O 0.37476291 0.62616545 0.87734841 1 47 O 0.12292285 0.87390023 0.87389614 1 48 O 0.50000871 0.49999361 0.00001180 2 49 Zn 0.75329535 0.75007599 -0.00338091 2 50 Zn 0.50421269 0.75098144 0.24901931 2 51 Zn 0.74609717 0.50473120 0.25027455 2 52 Zn 0.62524308 0.62616687 0.12265666 1 53 O 0.87707850 0.87389434 0.12610181 1 54 O 0.87407167 0.62496821 0.37503187 1 55 O 0.62524205 0.87734584 0.37383291 1 56 O 0.74609288 0.74972457 0.49527006 2 57 Zn 0.49578569 0.75097918 0.75097976 2 58 Zn 0.74609442 0.49527046 0.74972441 2 59 Zn 0.61033575 0.61374404 0.61374772 1 60 O 0.87267678 0.87164285 0.62157450 1 61 O 0.87267792 0.62157241 0.87164151 1 62 O 0.62492064 0.87255880 0.87255774 1 63 O 0.49999921 0.49998651 0.49999915 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7983 -60052.7848 -60052.7992 0.0178 -3.6552 Dipole moment in 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 -60052.8118 -60052.7781 -60052.7922 0.0089 -3.6532 Dipole moment in 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 -60052.7911 -60052.7865 -60052.8011 0.0091 -3.6538 Dipole moment in 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 -60052.7902 -60052.7871 -60052.8014 0.0063 -3.6539 Dipole moment in 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 -60052.7908 -60052.7874 -60052.8017 0.0027 -3.6539 Dipole moment in 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 -60052.7900 -60052.7886 -60052.8028 0.0005 -3.6541 Dipole moment in 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) = -60052.7886 siesta: Atomic forces (eV/Ang): 1 0.000311 0.000611 0.000652 2 -0.069879 -0.043640 0.027291 3 -0.014203 -0.033881 -0.033924 4 -0.069778 0.027232 -0.043674 5 0.074174 0.007709 0.007751 6 -0.000470 -0.041918 0.020202 7 -0.000451 0.020233 -0.042020 8 0.075548 -0.004237 -0.004484 9 -0.000742 -0.000485 0.000146 10 -0.015706 0.038051 -0.010537 11 0.014213 -0.033901 0.033752 12 -0.069756 -0.027306 0.042955 13 0.007468 -0.016297 -0.011711 14 -0.033170 -0.012618 0.012541 15 0.026908 -0.042891 0.043035 16 0.007694 0.011724 0.016050 17 0.001178 -0.000031 -0.001183 18 0.069994 -0.043497 -0.027259 19 -0.031809 0.068500 0.068493 20 0.069930 -0.027315 -0.043624 21 -0.026890 -0.043053 -0.043107 22 -0.007694 0.011692 -0.016133 23 -0.007711 -0.016295 0.011631 24 0.033134 -0.012597 -0.012498 25 0.000984 0.001124 -0.000480 26 0.015734 0.038371 0.010562 27 0.031795 0.068448 -0.068517 28 0.069669 0.026839 0.043236 29 0.000677 0.020300 0.042045 30 -0.074891 -0.004064 0.004273 31 -0.073741 0.007617 -0.007376 32 0.000478 -0.041963 -0.020134 33 -0.000881 -0.000146 -0.000808 34 -0.069717 0.043580 -0.027318 35 0.014208 0.033749 -0.033904 36 -0.016132 -0.010732 0.037817 37 0.007648 -0.011856 -0.016135 38 0.027474 0.042813 -0.042839 39 -0.033269 0.011692 -0.011773 40 0.007688 0.015974 0.011773 41 0.003472 0.000182 0.000120 42 -0.016108 -0.037785 0.010674 43 -0.014359 0.033894 0.033872 44 -0.015823 0.010429 -0.037810 45 0.075660 0.004595 0.004318 46 -0.000121 -0.020174 0.042039 47 -0.000086 0.041972 -0.020193 48 0.073646 -0.007669 -0.007167 49 0.000998 -0.000400 0.000665 50 0.069759 0.043089 0.027091 51 0.032942 -0.066494 0.066508 52 0.015838 0.010455 0.038231 53 0.000431 0.042273 0.020499 54 -0.073824 -0.007255 0.007803 55 -0.074904 0.004297 -0.004087 56 0.000294 -0.020488 -0.042163 57 0.016182 -0.038136 -0.010607 58 -0.032940 -0.066600 -0.066626 59 0.016103 -0.010795 -0.038133 60 0.033137 0.011564 0.011601 61 -0.007920 0.015978 -0.011631 62 -0.008012 -0.011472 0.016184 63 -0.026991 0.042736 0.042604 64 0.000261 0.000681 0.000009 ---------------------------------------- Tot 0.007653 0.002410 -0.001433 ---------------------------------------- Max 0.075660 Res 0.033429 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.075660 constrained Stress-tensor-Voigt (kbar): 63.19 21.05 21.05 -0.00 0.00 0.00 (Free)E + p*V (eV/cell) -60071.3473 Target enthalpy (eV/cell) -60052.8028 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 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.781 1.861 -0.039 1.744 1.749 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 13 6.775 1.863 -0.040 1.746 1.747 1.718 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 14 6.753 1.822 -0.022 1.735 1.735 1.720 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 16 6.775 1.863 -0.040 1.747 1.746 1.718 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 21 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 22 6.775 1.863 -0.040 1.747 1.746 1.718 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 23 6.775 1.863 -0.040 1.746 1.747 1.718 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 24 6.753 1.822 -0.022 1.735 1.735 1.720 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.781 1.861 -0.039 1.744 1.749 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 31 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.781 1.861 -0.039 1.749 1.744 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.775 1.863 -0.040 1.747 1.746 1.718 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 38 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 39 6.753 1.822 -0.022 1.735 1.735 1.720 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.775 1.863 -0.040 1.746 1.747 1.718 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 45 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 46 6.781 1.861 -0.039 1.744 1.749 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 56 6.781 1.861 -0.039 1.744 1.749 1.726 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.753 1.822 -0.022 1.735 1.735 1.720 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.775 1.863 -0.040 1.746 1.747 1.718 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 62 6.775 1.863 -0.040 1.747 1.746 1.718 -0.097 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 63 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093 0.005 0.005 0.007 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 11.246 0.474 0.165 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 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 3 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 9 11.234 0.477 0.162 1.974 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.006 0.222 0.216 0.235 10 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 17 11.244 0.492 0.156 1.975 1.976 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.232 18 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 19 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 20 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 25 11.223 0.455 0.172 1.975 1.975 1.983 1.974 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.221 0.234 26 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 28 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 33 11.234 0.477 0.162 1.975 1.976 1.984 1.974 1.982 0.007 0.006 0.005 0.008 0.005 0.216 0.222 0.235 34 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 35 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.229 0.467 0.164 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.237 42 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.234 0.469 0.166 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.223 0.455 0.172 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.222 0.234 50 11.237 0.471 0.166 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 51 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 52 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.224 0.460 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.220 0.453 0.179 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 59 11.224 0.460 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.134 0.541 0.029 0.213 0.213 0.231 0.092 0.092 0.091 0.131 0.122 0.122 0.131 0.125 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 92 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 0.00000117 0.00000699 0.00000811 2 1 Zn 0.24660476 0.24969466 -0.00343235 2 2 Zn -0.00322588 0.25076963 0.25077003 2 3 Zn 0.24660638 -0.00343260 0.24969430 2 4 Zn 0.12348213 0.12602361 0.12602394 1 5 O 0.37476246 0.37351841 0.12278587 1 6 O 0.37476256 0.12278746 0.37351891 1 7 O 0.12637559 0.37496244 0.37496322 1 8 O -0.00000650 -0.00000866 0.50000073 2 9 Zn 0.25391116 0.25030282 0.49512816 2 10 Zn 0.00322687 0.25076864 0.74923025 2 11 Zn 0.24660493 0.00343295 0.75030458 2 12 Zn 0.12731848 0.12823576 0.62150589 1 13 O 0.38922385 0.38640469 0.61359411 1 14 O 0.37548035 0.12725441 0.87274510 1 15 O 0.12731968 0.37849189 0.87176238 1 16 O 0.50000630 0.00000361 -0.00001130 2 17 Zn 0.75339569 0.24969365 0.00343199 2 18 Zn 0.49580487 0.24934947 0.24934908 2 19 Zn 0.75339573 0.00343108 0.24969355 2 20 Zn 0.62451963 0.12725334 0.12725330 1 21 O 0.87268078 0.37849121 0.12823723 1 22 O 0.87268093 0.12823663 0.37849120 1 23 O 0.61077675 0.38640435 0.38640477 1 24 O 0.50000531 0.00001107 0.49999586 2 25 Zn 0.74609052 0.25030446 0.50487217 2 26 Zn 0.50419502 0.24935081 0.75065025 2 27 Zn 0.75339596 -0.00343183 0.75030584 2 28 Zn 0.62523896 0.12278816 0.62648095 1 29 O 0.87362822 0.37496428 0.62503565 1 30 O 0.87652022 0.12602194 0.87397842 1 31 O 0.62523786 0.37351887 0.87721493 1 32 O -0.00000660 0.49999953 -0.00000749 2 33 Zn 0.24660375 0.75030637 0.00343353 2 34 Zn 0.00322653 0.74922990 0.25076918 2 35 Zn 0.25391192 0.49512802 0.25030323 2 36 Zn 0.12731813 0.62150719 0.12823607 1 37 O 0.37548252 0.87274733 0.12725256 1 38 O 0.38922366 0.61358597 0.38641191 1 39 O 0.12732005 0.87176269 0.37849131 1 40 O 0.00001354 0.50000119 0.50000073 2 41 Zn 0.25391498 0.74969738 0.50487261 2 42 Zn -0.00322133 0.74923171 0.74923180 2 43 Zn 0.25391423 0.50487324 0.74969804 2 44 Zn 0.12637806 0.62503691 0.62503724 1 45 O 0.37476679 0.87721733 0.62647944 1 46 O 0.37476538 0.62648011 0.87721809 1 47 O 0.12348118 0.87398129 0.87397871 1 48 O 0.50000612 0.49999516 0.00000851 2 49 Zn 0.75339682 0.75030603 -0.00343394 2 50 Zn 0.50419261 0.75064477 0.24935571 2 51 Zn 0.74608986 0.50487310 0.25030437 2 52 Zn 0.62523944 0.62648087 0.12278652 1 53 O 0.87652028 0.87397668 0.12602085 1 54 O 0.87362735 0.62503593 0.37496514 1 55 O 0.62523731 0.87721516 0.37351976 1 56 O 0.74608757 0.74969546 0.49512737 2 57 Zn 0.49580662 0.75064320 0.75064392 2 58 Zn 0.74608837 0.49512707 0.74969511 2 59 Zn 0.61077702 0.61358568 0.61358737 1 60 O 0.87268056 0.87176032 0.62151131 1 61 O 0.87268146 0.62150936 0.87175949 1 62 O 0.62452147 0.87274466 0.87274409 1 63 O 0.49999991 0.49998832 0.49999929 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): 10.019703 0.000000 0.000000 0.000000 9.192388 0.000000 0.000000 0.000000 9.192388 outcell: Cell vector modules (Ang) : 10.019703 9.192388 9.192388 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 846.6649 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 -60052.7974 -60052.7919 -60052.8061 0.0078 -3.6531 Dipole moment in 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 -60052.8032 -60052.7908 -60052.8052 0.0049 -3.6544 Dipole moment in 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 -60052.7951 -60052.7929 -60052.8071 0.0031 -3.6535 Dipole moment in 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 -60052.7949 -60052.7935 -60052.8078 0.0010 -3.6535 Dipole moment in 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 -60052.7950 -60052.7938 -60052.8080 0.0008 -3.6535 Dipole moment in 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 -60052.7948 -60052.7945 -60052.8088 0.0004 -3.6534 Dipole moment in 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) = -60052.7945 siesta: Atomic forces (eV/Ang): 1 0.000164 0.000319 0.000372 2 -0.022613 -0.007912 0.014530 3 -0.002376 -0.008709 -0.008720 4 -0.022549 0.014456 -0.007991 5 -0.001417 0.006850 0.006888 6 -0.000502 0.000814 0.002739 7 -0.000530 0.002747 0.000818 8 0.008355 0.003611 0.003501 9 -0.000475 -0.000577 0.000004 10 -0.008297 0.014924 0.004149 11 0.002362 -0.008773 0.008635 12 -0.022609 -0.014650 0.007880 13 0.002182 -0.001220 0.000302 14 0.012711 -0.013210 0.013049 15 -0.011419 -0.007742 0.007832 16 0.002321 -0.000344 0.001134 17 0.000667 0.000101 -0.000794 18 0.022654 -0.007916 -0.014531 19 -0.011876 0.017677 0.017711 20 0.022581 -0.014613 -0.007949 21 0.011481 -0.007822 -0.007912 22 -0.002347 -0.000342 -0.001186 23 -0.002367 -0.001224 -0.000367 24 -0.012734 -0.013177 -0.013034 25 0.000581 0.000684 -0.000293 26 0.008335 0.015078 -0.004130 27 0.011899 0.017711 -0.017732 28 0.022686 0.014576 0.007970 29 0.000636 0.002774 -0.000742 30 -0.008095 0.003711 -0.003655 31 0.001528 0.006819 -0.006733 32 0.000611 0.000786 -0.002731 33 -0.000449 -0.000102 -0.000405 34 -0.022426 0.007939 -0.014588 35 0.002364 0.008684 -0.008770 36 -0.008345 0.004142 0.014899 37 0.002235 0.000152 -0.001207 38 -0.011097 0.007806 -0.007757 39 0.012863 0.012975 -0.013170 40 0.002321 0.001071 -0.000277 41 0.001525 0.000134 0.000101 42 -0.008244 -0.014837 -0.004086 43 -0.002425 0.008748 0.008742 44 -0.008201 -0.004139 -0.014822 45 0.008348 -0.003449 -0.003509 46 -0.000338 -0.002629 -0.000936 47 -0.000307 -0.000956 -0.002689 48 -0.001662 -0.006806 -0.006622 49 0.000583 -0.000219 0.000492 50 0.022559 0.007920 0.014611 51 0.013167 -0.015743 0.015765 52 0.008339 -0.004176 0.015065 53 0.000555 -0.000679 0.002866 54 0.001500 -0.006645 0.006877 55 -0.008079 -0.003645 0.003684 56 0.000491 -0.002768 0.000808 57 0.008304 -0.015072 0.004118 58 -0.013197 -0.015842 -0.015852 59 0.008314 0.004101 -0.015086 60 -0.012920 0.012911 0.013078 61 -0.002490 0.001214 0.000317 62 -0.002522 0.000335 0.001266 63 0.011378 0.007707 0.007611 64 0.000120 0.000364 -0.000003 ---------------------------------------- Tot 0.003812 0.003905 -0.000468 ---------------------------------------- Max 0.022686 Res 0.009180 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.022686 constrained Stress-tensor-Voigt (kbar): 63.27 20.99 20.99 -0.00 0.00 0.00 (Free)E + p*V (eV/cell) -60071.3484 Target enthalpy (eV/cell) -60052.8089 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 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 6 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 7 6.781 1.861 -0.039 1.744 1.749 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 8 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 13 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 14 6.753 1.822 -0.022 1.735 1.734 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 15 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 16 6.775 1.863 -0.040 1.746 1.746 1.718 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 21 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 22 6.775 1.863 -0.040 1.746 1.746 1.718 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 23 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 24 6.753 1.822 -0.022 1.735 1.734 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 29 6.781 1.861 -0.039 1.744 1.749 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 30 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 31 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 32 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 37 6.775 1.863 -0.040 1.746 1.746 1.718 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 38 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093 0.005 0.005 0.007 0.005 0.008 39 6.753 1.822 -0.022 1.734 1.734 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 40 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 45 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 46 6.781 1.861 -0.039 1.744 1.749 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 47 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 48 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 53 6.781 1.861 -0.039 1.749 1.744 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 54 6.771 1.863 -0.039 1.742 1.742 1.720 -0.096 -0.096 -0.094 0.005 0.005 0.007 0.005 0.008 55 6.774 1.861 -0.038 1.751 1.751 1.707 -0.097 -0.097 -0.093 0.005 0.005 0.007 0.005 0.008 56 6.781 1.861 -0.039 1.744 1.749 1.725 -0.097 -0.097 -0.096 0.005 0.005 0.008 0.005 0.008 60 6.753 1.822 -0.022 1.734 1.734 1.719 -0.086 -0.086 -0.087 0.005 0.005 0.005 0.005 0.005 61 6.775 1.863 -0.040 1.746 1.746 1.718 -0.097 -0.096 -0.095 0.005 0.005 0.007 0.005 0.008 62 6.775 1.863 -0.040 1.746 1.746 1.718 -0.096 -0.097 -0.095 0.005 0.005 0.007 0.005 0.008 63 6.771 1.863 -0.039 1.746 1.746 1.712 -0.096 -0.096 -0.093 0.005 0.005 0.007 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 11.248 0.477 0.164 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 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 3 11.236 0.472 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 4 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 9 11.233 0.476 0.163 1.974 1.976 1.984 1.975 1.982 0.008 0.006 0.004 0.007 0.006 0.222 0.216 0.235 10 11.223 0.459 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 11 11.236 0.472 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 12 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 17 11.241 0.486 0.158 1.975 1.975 1.984 1.975 1.983 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.232 18 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 19 11.220 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 20 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 25 11.226 0.458 0.171 1.975 1.975 1.983 1.974 1.983 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.234 26 11.223 0.459 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 27 11.220 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 28 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.223 0.222 0.235 33 11.233 0.476 0.163 1.975 1.976 1.984 1.974 1.982 0.007 0.006 0.005 0.008 0.005 0.216 0.222 0.235 34 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 35 11.236 0.472 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 36 11.223 0.459 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 41 11.231 0.471 0.163 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.220 0.220 0.237 42 11.223 0.459 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 43 11.236 0.472 0.165 1.975 1.976 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.221 0.221 0.236 44 11.223 0.459 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 49 11.226 0.458 0.171 1.974 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.222 0.234 50 11.237 0.470 0.167 1.975 1.975 1.984 1.975 1.982 0.007 0.006 0.004 0.007 0.005 0.222 0.223 0.235 51 11.220 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 52 11.223 0.459 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 57 11.223 0.459 0.176 1.973 1.975 1.982 1.974 1.981 0.008 0.006 0.005 0.007 0.006 0.221 0.216 0.233 58 11.220 0.452 0.180 1.974 1.973 1.982 1.974 1.981 0.007 0.008 0.005 0.007 0.006 0.220 0.220 0.231 59 11.223 0.459 0.176 1.974 1.975 1.983 1.973 1.980 0.007 0.006 0.005 0.008 0.006 0.216 0.221 0.233 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 64 2.138 0.542 0.029 0.214 0.214 0.230 0.092 0.092 0.092 0.131 0.122 0.122 0.131 0.125 mulliken: Qtot = 567.000 * Maximum dynamic memory allocated = 92 MB outcoor: Relaxed atomic coordinates (fractional): 0.00000117 0.00000699 0.00000811 2 1 Zn 0.24660476 0.24969466 -0.00343235 2 2 Zn -0.00322588 0.25076963 0.25077003 2 3 Zn 0.24660638 -0.00343260 0.24969430 2 4 Zn 0.12348213 0.12602361 0.12602394 1 5 O 0.37476246 0.37351841 0.12278587 1 6 O 0.37476256 0.12278746 0.37351891 1 7 O 0.12637559 0.37496244 0.37496322 1 8 O -0.00000650 -0.00000866 0.50000073 2 9 Zn 0.25391116 0.25030282 0.49512816 2 10 Zn 0.00322687 0.25076864 0.74923025 2 11 Zn 0.24660493 0.00343295 0.75030458 2 12 Zn 0.12731848 0.12823576 0.62150589 1 13 O 0.38922385 0.38640469 0.61359411 1 14 O 0.37548035 0.12725441 0.87274510 1 15 O 0.12731968 0.37849189 0.87176238 1 16 O 0.50000630 0.00000361 -0.00001130 2 17 Zn 0.75339569 0.24969365 0.00343199 2 18 Zn 0.49580487 0.24934947 0.24934908 2 19 Zn 0.75339573 0.00343108 0.24969355 2 20 Zn 0.62451963 0.12725334 0.12725330 1 21 O 0.87268078 0.37849121 0.12823723 1 22 O 0.87268093 0.12823663 0.37849120 1 23 O 0.61077675 0.38640435 0.38640477 1 24 O 0.50000531 0.00001107 0.49999586 2 25 Zn 0.74609052 0.25030446 0.50487217 2 26 Zn 0.50419502 0.24935081 0.75065025 2 27 Zn 0.75339596 -0.00343183 0.75030584 2 28 Zn 0.62523896 0.12278816 0.62648095 1 29 O 0.87362822 0.37496428 0.62503565 1 30 O 0.87652022 0.12602194 0.87397842 1 31 O 0.62523786 0.37351887 0.87721493 1 32 O -0.00000660 0.49999953 -0.00000749 2 33 Zn 0.24660375 0.75030637 0.00343353 2 34 Zn 0.00322653 0.74922990 0.25076918 2 35 Zn 0.25391192 0.49512802 0.25030323 2 36 Zn 0.12731813 0.62150719 0.12823607 1 37 O 0.37548252 0.87274733 0.12725256 1 38 O 0.38922366 0.61358597 0.38641191 1 39 O 0.12732005 0.87176269 0.37849131 1 40 O 0.00001354 0.50000119 0.50000073 2 41 Zn 0.25391498 0.74969738 0.50487261 2 42 Zn -0.00322133 0.74923171 0.74923180 2 43 Zn 0.25391423 0.50487324 0.74969804 2 44 Zn 0.12637806 0.62503691 0.62503724 1 45 O 0.37476679 0.87721733 0.62647944 1 46 O 0.37476538 0.62648011 0.87721809 1 47 O 0.12348118 0.87398129 0.87397871 1 48 O 0.50000612 0.49999516 0.00000851 2 49 Zn 0.75339682 0.75030603 -0.00343394 2 50 Zn 0.50419261 0.75064477 0.24935571 2 51 Zn 0.74608986 0.50487310 0.25030437 2 52 Zn 0.62523944 0.62648087 0.12278652 1 53 O 0.87652028 0.87397668 0.12602085 1 54 O 0.87362735 0.62503593 0.37496514 1 55 O 0.62523731 0.87721516 0.37351976 1 56 O 0.74608757 0.74969546 0.49512737 2 57 Zn 0.49580662 0.75064320 0.75064392 2 58 Zn 0.74608837 0.49512707 0.74969511 2 59 Zn 0.61077702 0.61358568 0.61358737 1 60 O 0.87268056 0.87176032 0.62151131 1 61 O 0.87268146 0.62150936 0.87175949 1 62 O 0.62452147 0.87274466 0.87274409 1 63 O 0.49999991 0.49998832 0.49999929 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 0.165919 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 0.165919 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 0.165919 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 0.165919 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 -23.32 -22.83 -22.79 -22.79 -22.77 -22.52 -22.52 -22.51 -22.45 -22.45 -22.37 -22.36 -22.35 -22.35 -22.34 -22.31 -22.31 -22.31 -22.29 -22.29 -22.28 -22.27 -22.27 -22.21 -22.19 -22.19 -22.18 -22.12 -22.12 -22.12 -22.06 -22.06 -11.72 -11.53 -11.52 -11.49 -11.47 -11.46 -11.46 -11.45 -11.43 -11.39 -11.31 -11.31 -11.29 -11.29 -11.26 -11.26 -11.26 -11.26 -11.25 -11.25 -11.23 -11.22 -11.22 -11.22 -11.21 -11.20 -11.20 -11.20 -11.19 -11.19 -11.19 -11.19 -11.16 -11.16 -11.16 -11.14 -11.12 -11.12 -11.11 -11.11 -11.11 -11.09 -11.07 -11.07 -11.07 -11.06 -11.06 -11.06 -11.06 -11.04 -11.04 -11.04 -11.04 -11.03 -11.02 -11.02 -11.00 -11.00 -11.00 -11.00 -10.99 -10.98 -10.98 -10.98 -10.98 -10.96 -10.96 -10.96 -10.95 -10.95 -10.92 -10.89 -10.89 -10.83 -10.83 -10.80 -10.80 -10.80 -10.80 -10.75 -10.75 -10.75 -10.75 -10.74 -10.73 -10.70 -10.70 -10.68 -10.68 -10.68 -10.66 -10.65 -10.65 -10.64 -10.63 -10.60 -10.56 -10.56 -10.56 -10.55 -10.54 -10.54 -10.54 -10.54 -10.54 -10.52 -10.52 -10.52 -10.50 -10.50 -10.50 -10.50 -10.49 -10.48 -10.47 -10.47 -10.47 -10.45 -10.45 -10.45 -10.45 -10.45 -10.45 -10.43 -10.43 -10.43 -10.42 -10.42 -10.42 -10.42 -10.40 -10.40 -10.39 -10.39 -10.39 -10.39 -10.38 -10.38 -10.36 -10.36 -10.35 -10.35 -10.35 -10.35 -10.32 -10.32 -10.32 -10.32 -10.31 -10.20 -10.18 -10.18 -10.14 -10.12 -10.12 -10.11 -10.04 -10.03 -10.03 -9.68 -9.28 -9.26 -9.25 -9.25 -9.22 -9.19 -9.19 -9.10 -9.08 -9.07 -9.07 -8.94 -8.90 -8.88 -8.88 -8.87 -8.87 -8.86 -8.74 -8.68 -8.47 -8.45 -8.45 -8.18 -8.17 -8.12 -8.12 -8.09 -8.08 -7.99 -7.99 -7.92 -7.88 -7.85 -7.80 -7.80 -7.79 -7.77 -7.75 -7.69 -7.69 -7.69 -7.64 -7.64 -7.64 -7.59 -7.55 -7.54 -7.54 -7.49 -7.49 -7.49 -7.48 -7.48 -7.40 -7.40 -7.13 -6.96 -6.96 -6.85 -6.83 -6.83 -6.68 -6.67 -6.62 -6.61 -6.61 -6.59 -6.54 -6.54 -6.53 -6.53 -6.52 -6.52 -6.50 -6.47 -6.47 -6.45 -6.45 -6.45 -6.36 -6.35 -6.35 -6.29 -6.22 -6.22 -6.20 -6.20 -5.95 -5.69 -5.69 -5.02 -2.13 -2.11 -1.87 -1.86 -1.86 -1.82 -0.57 -0.57 -0.47 -0.47 -0.33 -0.28 -0.28 -0.24 -0.24 -0.18 -0.18 -0.12 -0.11 -0.09 -0.09 -0.01 -0.01 0.09 0.15 1.58 1.58 1.73 1.94 1.94 1.96 1.97 2.07 2.07 2.09 2.42 2.43 2.49 2.49 2.58 2.88 2.91 3.02 3.22 3.22 3.43 3.43 3.57 3.57 3.61 3.69 3.76 3.81 3.81 3.81 3.91 4.45 4.45 4.62 4.79 4.79 4.81 4.88 4.89 4.89 4.96 5.05 5.17 5.33 5.38 5.40 5.40 5.42 5.42 5.43 5.51 5.53 5.62 5.62 5.69 6.04 6.06 6.06 6.17 6.89 6.89 6.93 7.06 7.17 7.24 7.24 7.29 7.30 7.42 7.52 7.52 7.76 7.76 7.85 7.97 8.00 8.00 8.08 8.08 8.10 8.15 8.15 8.31 8.36 8.38 8.39 8.39 8.39 8.42 8.42 8.42 8.47 8.66 8.66 8.70 8.71 8.78 8.78 8.82 8.88 9.00 9.00 9.03 9.05 9.50 11.88 11.88 14.77 14.77 14.90 16.47 16.47 16.53 18.61 18.80 19.51 19.78 19.78 20.02 20.42 21.38 21.48 21.78 22.32 22.32 22.73 25.44 25.44 25.57 25.60 25.66 25.84 25.84 26.16 26.26 26.26 26.35 27.01 27.53 27.53 27.69 28.16 28.16 28.26 28.33 28.41 28.63 28.69 28.69 28.78 29.02 29.09 29.19 29.19 29.19 29.36 29.41 29.41 29.42 29.53 29.53 29.74 29.75 29.77 29.77 29.92 30.05 30.05 30.06 30.10 30.14 30.16 30.18 30.18 30.24 30.33 30.39 30.47 30.47 30.50 30.59 30.65 30.71 30.71 30.96 30.96 30.98 31.10 31.11 31.11 31.32 31.36 31.36 31.43 31.44 31.44 31.52 31.52 31.54 31.58 31.70 31.70 31.75 31.75 31.80 31.81 31.81 31.88 31.88 31.91 31.91 31.98 31.98 32.02 32.04 32.04 32.18 32.19 32.19 32.55 32.55 32.68 32.68 33.05 33.14 33.14 33.15 33.17 33.33 33.33 33.43 33.44 33.48 33.48 33.52 33.55 33.55 33.62 33.62 33.70 33.76 33.76 33.86 33.86 33.88 33.89 34.11 34.17 34.26 34.46 34.62 34.62 34.84 34.88 34.99 34.99 35.16 35.16 35.16 35.17 35.27 35.54 35.54 36.57 36.57 37.11 37.29 37.29 37.34 37.68 37.68 38.02 38.46 39.34 39.34 39.54 39.98 40.32 40.32 41.07 41.92 42.26 42.26 42.28 42.64 42.64 42.71 42.97 42.97 43.63 44.12 44.48 44.48 44.63 44.80 44.80 44.93 45.06 45.10 45.10 45.47 45.47 45.48 45.52 45.71 45.76 45.95 45.95 46.34 46.47 46.49 46.52 46.65 46.67 46.67 46.76 46.76 46.79 46.98 46.98 47.38 47.42 47.53 47.60 47.60 47.78 47.80 47.85 47.91 47.91 47.96 48.08 48.17 48.21 48.30 48.38 48.38 48.46 48.48 48.61 48.77 48.82 48.88 48.88 49.02 49.16 49.16 49.19 49.25 49.25 49.28 49.50 49.50 49.55 49.66 49.66 49.69 49.72 49.93 50.02 50.30 50.30 50.33 50.48 50.48 50.63 50.63 50.73 50.80 50.84 50.84 51.03 51.15 51.23 51.23 51.25 51.44 51.58 51.67 51.67 51.81 51.82 51.96 51.98 51.99 52.02 52.02 52.35 52.52 52.73 52.73 52.80 53.50 53.50 53.58 53.95 54.22 54.61 54.61 55.25 55.67 55.80 55.99 55.99 56.14 56.21 56.49 56.49 57.22 57.29 57.29 58.06 59.57 60.35 60.38 60.67 60.67 61.49 61.83 62.98 63.45 63.45 64.20 64.72 64.73 64.73 65.85 66.04 67.17 68.78 96.32 97.25 97.44 101.81 102.17 103.25 103.25 103.43 103.63 104.12 104.19 104.19 104.22 104.36 104.54 104.54 104.78 104.84 104.84 104.92 104.97 104.98 105.04 105.04 105.10 105.10 105.12 105.15 105.29 105.29 105.29 105.31 105.37 105.48 105.66 105.75 105.86 105.88 105.88 105.93 105.93 106.03 106.31 106.45 106.45 106.52 107.77 107.80 108.28 108.45 108.55 108.95 108.95 109.07 109.56 109.63 109.80 110.19 110.19 110.41 110.58 111.22 112.90 113.35 113.66 113.66 113.69 113.86 114.10 114.10 114.40 114.52 114.97 114.97 115.61 115.61 115.63 115.64 115.96 116.03 116.35 116.35 116.66 116.88 116.98 117.07 117.07 117.20 117.26 117.82 118.05 118.05 118.29 118.30 118.77 118.77 119.45 120.34 120.34 120.62 120.62 120.65 120.77 121.11 121.55 121.72 121.75 121.77 121.77 121.85 122.15 122.15 122.21 122.40 122.40 122.63 122.63 122.70 122.70 122.73 122.75 122.75 122.88 122.93 123.15 123.16 123.27 123.27 123.36 123.49 123.69 123.69 123.79 123.88 123.88 123.97 123.97 124.11 124.11 124.21 124.21 124.33 124.39 124.71 124.71 124.74 124.78 124.89 125.25 125.53 125.75 125.75 125.85 125.85 126.96 2 1 -23.31 -22.86 -22.79 -22.79 -22.69 -22.68 -22.49 -22.46 -22.44 -22.44 -22.39 -22.39 -22.36 -22.35 -22.33 -22.32 -22.29 -22.29 -22.27 -22.27 -22.27 -22.25 -22.24 -22.22 -22.20 -22.17 -22.17 -22.14 -22.13 -22.13 -22.06 -22.06 -11.71 -11.54 -11.48 -11.45 -11.43 -11.39 -11.38 -11.38 -11.38 -11.35 -11.34 -11.34 -11.34 -11.33 -11.33 -11.29 -11.28 -11.28 -11.27 -11.27 -11.26 -11.26 -11.24 -11.22 -11.21 -11.21 -11.21 -11.21 -11.21 -11.20 -11.20 -11.19 -11.19 -11.19 -11.19 -11.19 -11.18 -11.18 -11.18 -11.16 -11.13 -11.13 -11.13 -11.12 -11.09 -11.09 -11.07 -11.07 -11.06 -11.06 -11.04 -11.04 -11.03 -11.02 -11.02 -11.01 -11.01 -11.00 -11.00 -10.99 -10.98 -10.96 -10.94 -10.94 -10.93 -10.92 -10.92 -10.91 -10.91 -10.90 -10.89 -10.88 -10.88 -10.87 -10.85 -10.84 -10.84 -10.83 -10.83 -10.77 -10.76 -10.76 -10.71 -10.71 -10.69 -10.68 -10.68 -10.67 -10.63 -10.59 -10.59 -10.58 -10.58 -10.58 -10.57 -10.57 -10.57 -10.56 -10.56 -10.55 -10.55 -10.54 -10.54 -10.54 -10.53 -10.52 -10.52 -10.52 -10.51 -10.49 -10.49 -10.48 -10.48 -10.48 -10.47 -10.46 -10.46 -10.46 -10.45 -10.45 -10.45 -10.43 -10.43 -10.43 -10.43 -10.41 -10.40 -10.40 -10.40 -10.40 -10.39 -10.39 -10.39 -10.39 -10.38 -10.37 -10.37 -10.37 -10.35 -10.35 -10.35 -10.35 -10.32 -10.31 -10.30 -10.30 -10.30 -10.28 -10.28 -10.27 -10.27 -10.27 -10.26 -10.22 -10.22 -9.90 -9.70 -9.67 -9.67 -9.63 -9.63 -9.63 -9.53 -9.47 -9.45 -9.42 -9.42 -9.32 -9.32 -9.31 -9.29 -9.07 -8.90 -8.87 -8.87 -8.78 -8.71 -8.62 -8.62 -8.48 -8.30 -8.30 -8.29 -8.28 -8.27 -8.16 -8.07 -8.06 -8.06 -8.02 -7.95 -7.95 -7.92 -7.92 -7.92 -7.91 -7.84 -7.82 -7.82 -7.82 -7.77 -7.51 -7.48 -7.48 -7.48 -7.29 -7.29 -7.19 -7.17 -7.16 -7.16 -7.13 -7.13 -7.10 -7.10 -7.09 -7.08 -7.05 -7.04 -7.04 -7.04 -7.03 -6.98 -6.98 -6.98 -6.97 -6.93 -6.93 -6.92 -6.91 -6.86 -6.57 -6.57 -6.52 -6.51 -6.44 -6.41 -6.41 -6.41 -6.35 -6.35 -6.32 -6.30 -6.22 -6.22 -6.21 -6.21 -5.98 -5.98 -5.88 -5.88 -3.81 -3.79 -1.49 -1.49 -1.42 -1.41 -1.37 -1.37 -1.37 -1.36 -0.70 -0.60 -0.36 -0.28 -0.28 -0.25 -0.25 -0.20 -0.19 -0.08 0.53 0.53 0.69 0.69 1.20 1.21 1.21 1.24 1.24 1.25 1.40 1.44 2.22 2.26 2.42 2.42 2.43 2.45 2.53 2.53 2.56 2.56 2.57 2.58 2.66 2.77 2.77 2.80 3.04 3.07 3.08 3.15 3.17 3.58 4.38 4.38 4.59 4.65 4.68 4.69 4.69 4.73 5.20 5.20 5.25 5.25 5.28 5.33 5.33 5.36 5.81 5.81 5.91 6.02 6.04 6.04 6.05 6.07 6.27 6.27 6.32 6.34 6.34 6.49 6.49 6.53 6.55 6.59 6.59 6.62 6.85 7.08 7.12 7.20 7.20 7.20 7.22 7.29 7.29 7.40 7.49 7.53 7.69 7.69 7.74 7.85 7.85 7.89 8.20 8.23 8.23 8.33 8.33 8.41 8.45 8.46 8.48 8.48 8.56 8.62 8.62 8.80 8.80 8.87 8.96 8.96 8.96 8.97 9.27 9.99 11.10 12.17 12.97 13.32 14.57 15.24 15.24 15.35 16.22 16.32 16.32 18.42 20.94 20.94 21.04 21.58 21.58 21.93 22.15 22.44 22.84 22.96 24.60 24.89 24.96 24.96 25.26 25.26 25.51 26.11 26.77 26.80 26.91 26.91 27.00 27.00 27.29 27.89 27.92 28.15 28.17 28.17 28.20 28.24 28.24 28.67 28.88 29.19 29.25 29.25 29.34 29.37 29.48 29.48 29.50 29.52 29.55 29.55 29.64 29.69 29.69 29.71 29.77 29.77 29.77 29.77 29.79 29.80 29.80 29.84 30.04 30.40 30.40 30.49 30.73 30.74 30.82 30.86 30.86 30.95 30.99 31.25 31.25 31.28 31.36 31.36 31.42 31.52 31.52 31.59 31.78 31.86 31.87 31.87 31.87 31.89 31.89 32.10 32.14 32.15 32.16 32.16 32.18 32.30 32.30 32.36 32.37 32.39 32.43 32.52 32.52 32.54 32.57 32.58 32.69 32.70 32.72 32.72 32.80 32.80 32.87 32.97 32.97 33.04 33.05 33.06 33.06 33.12 33.12 33.14 33.29 33.32 33.36 33.36 33.38 33.45 33.49 33.49 33.51 33.51 33.59 33.72 33.87 33.91 33.91 34.18 34.23 34.23 34.36 34.36 34.38 34.56 34.67 34.83 34.83 35.13 35.27 35.27 35.38 35.38 35.52 35.52 35.63 36.43 36.93 36.93 37.20 37.20 39.22 39.22 39.32 40.24 40.35 40.44 40.44 40.84 40.84 40.91 41.25 43.55 43.55 43.60 43.65 44.05 44.05 44.18 44.41 44.41 44.50 44.92 44.92 44.98 45.05 45.19 45.20 45.47 45.55 45.55 45.76 45.91 45.91 46.15 46.15 46.25 46.51 46.53 46.53 46.70 46.82 46.85 46.86 46.86 47.08 47.26 47.29 47.29 47.39 47.43 47.43 47.43 47.69 47.69 47.71 47.77 47.89 47.90 47.92 47.92 48.00 48.07 48.09 48.09 48.24 48.31 48.39 48.39 48.43 48.59 48.75 48.77 48.83 48.99 48.99 49.05 49.06 49.25 49.29 49.31 49.42 49.57 49.64 49.99 50.01 50.01 50.23 50.23 50.27 50.27 50.35 50.41 50.60 50.62 50.62 50.79 50.80 50.80 50.85 50.85 50.98 50.98 51.13 51.15 51.15 51.52 51.52 51.58 51.60 51.66 51.98 51.98 52.07 52.10 52.22 52.22 52.34 52.36 52.36 52.37 53.28 53.28 53.72 54.21 54.38 54.45 54.45 54.64 55.08 55.08 55.56 57.27 57.85 57.85 57.90 58.20 58.30 59.37 59.37 59.48 60.76 60.87 61.31 61.31 61.40 61.64 61.77 61.77 62.21 62.63 62.85 63.07 63.30 63.45 64.24 64.24 67.73 68.75 97.75 98.21 98.91 99.04 99.69 99.77 103.60 103.91 103.91 103.97 104.00 104.09 104.09 104.16 104.37 104.37 104.38 104.46 104.63 104.78 104.81 104.81 104.81 104.81 105.09 105.09 105.13 105.20 105.27 105.30 105.31 105.40 105.47 105.47 105.62 105.74 105.74 105.90 106.01 106.19 106.25 106.25 106.33 106.51 106.98 106.98 107.34 107.35 107.77 107.77 107.77 107.90 107.90 108.10 108.99 109.28 109.34 109.75 109.83 110.09 110.53 110.89 113.15 113.73 114.15 114.27 114.27 114.48 114.48 114.52 115.66 115.70 115.70 115.74 115.86 115.96 115.96 116.15 116.71 117.06 117.06 117.20 117.24 117.42 117.42 117.60 118.18 118.32 118.62 118.62 118.64 118.64 118.65 119.22 119.23 119.49 119.61 119.81 119.84 119.84 119.87 120.19 120.46 120.46 120.57 120.57 120.87 121.05 121.40 121.40 121.60 121.60 121.69 121.89 121.89 121.92 122.22 122.24 122.24 122.78 122.78 122.86 122.96 122.96 123.11 123.38 123.49 123.55 123.55 123.65 123.78 123.78 123.78 123.85 123.86 123.93 123.95 124.01 124.15 124.15 124.56 124.56 124.67 124.69 124.90 124.90 125.03 125.18 125.19 125.41 125.41 125.64 125.64 126.05 126.47 3 1 -23.31 -22.84 -22.83 -22.79 -22.67 -22.66 -22.48 -22.47 -22.46 -22.46 -22.41 -22.41 -22.38 -22.35 -22.31 -22.31 -22.30 -22.30 -22.27 -22.26 -22.23 -22.22 -22.21 -22.21 -22.21 -22.16 -22.15 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4.22 4.24 4.34 4.34 4.36 4.56 4.57 4.68 4.78 4.80 4.80 4.81 4.92 6.09 6.14 6.20 6.39 6.40 6.45 6.50 6.58 6.75 6.78 6.78 6.82 6.87 6.87 6.88 6.93 7.01 7.03 7.06 7.06 7.12 7.12 7.14 7.16 7.19 7.20 7.26 7.32 7.38 7.39 7.73 7.73 7.77 7.83 7.96 7.96 7.96 8.04 8.09 8.12 8.19 8.20 8.23 8.26 8.28 8.30 8.33 8.34 8.35 8.40 8.42 8.42 8.46 8.51 8.51 8.52 8.66 8.70 9.40 10.32 11.08 12.97 13.76 14.13 15.28 15.39 15.65 15.76 16.06 16.21 16.62 18.29 21.74 21.75 21.88 21.93 22.02 22.07 22.20 22.28 22.31 22.40 22.42 22.73 23.38 23.54 23.56 23.68 23.72 23.90 24.32 24.48 25.00 26.27 26.32 26.39 26.70 27.96 28.15 28.30 28.33 28.56 28.69 28.72 28.81 28.84 28.93 28.98 29.23 29.25 29.31 29.37 29.41 29.47 29.55 29.55 29.59 29.65 29.74 29.92 30.00 30.09 30.18 30.19 30.33 30.33 30.35 30.39 30.48 30.50 30.55 30.67 30.67 30.68 30.73 30.74 30.78 30.81 30.84 30.85 30.92 30.93 30.95 30.97 31.02 31.04 31.05 31.08 31.19 31.20 31.27 31.27 31.28 31.43 31.53 31.62 31.63 31.64 31.65 31.66 31.68 31.74 31.87 32.05 32.18 32.37 32.53 32.63 32.67 32.72 32.75 32.90 32.96 33.02 33.05 33.07 33.11 33.13 33.14 33.14 33.15 33.20 33.21 33.24 33.28 33.33 33.36 33.39 33.44 33.47 33.49 33.84 33.94 33.94 33.95 34.03 34.06 34.09 34.19 34.23 34.23 34.24 34.30 34.32 34.39 34.39 34.42 34.46 34.56 34.59 34.94 35.26 35.30 35.33 35.51 35.71 35.74 35.85 35.92 36.03 36.09 36.20 36.50 36.72 36.92 36.94 37.22 37.22 37.46 37.49 37.54 38.08 38.30 38.41 38.62 40.38 40.41 40.42 40.52 42.50 42.57 42.79 42.86 43.40 43.51 44.19 44.24 44.52 44.59 44.63 44.65 44.72 44.96 45.06 45.10 45.25 45.32 45.36 45.41 45.68 45.82 45.84 45.97 46.02 46.06 46.25 46.33 46.46 46.48 46.51 46.58 46.69 46.74 46.80 46.81 46.88 46.92 46.96 47.01 47.05 47.19 47.22 47.23 47.30 47.44 47.57 47.61 47.69 48.06 48.23 48.41 48.47 48.69 48.79 48.85 48.87 49.11 49.20 49.21 49.27 49.27 49.27 49.46 49.48 49.59 49.61 49.62 49.77 49.79 49.91 49.93 49.95 49.95 50.04 50.04 50.06 50.07 50.14 50.22 50.28 50.32 50.35 50.48 50.61 50.62 50.66 50.84 50.96 50.96 50.98 50.99 50.99 51.10 51.24 51.38 51.54 51.54 51.67 51.71 51.73 51.86 51.91 52.09 52.30 52.56 52.65 53.15 53.23 53.25 53.34 53.52 53.97 54.64 54.68 55.07 56.09 56.37 56.49 56.73 56.89 57.13 57.18 57.19 57.87 58.22 58.58 58.67 59.71 59.88 60.30 60.40 60.52 60.73 61.42 62.98 63.35 63.39 63.65 63.84 64.32 64.71 64.75 65.72 65.89 67.48 68.74 98.31 98.34 98.77 99.24 99.30 99.55 102.74 102.97 103.02 103.07 103.60 103.70 103.88 103.95 104.13 104.22 104.29 104.39 104.41 104.45 104.68 104.76 104.76 104.89 104.94 104.97 105.01 105.16 105.18 105.23 105.23 105.31 105.45 105.48 105.57 105.58 105.66 105.78 105.89 105.95 105.99 106.12 106.52 106.57 106.77 107.36 107.41 107.70 107.75 107.78 108.12 108.18 108.37 108.65 108.66 108.66 109.31 109.71 109.83 110.00 110.07 110.18 112.44 112.66 112.75 113.04 113.25 113.52 113.87 113.93 114.20 114.66 115.52 115.57 115.88 116.46 116.65 116.68 116.78 116.86 117.07 117.32 117.34 117.43 117.59 118.05 118.49 118.59 118.64 118.82 118.96 119.00 119.32 119.38 119.65 119.86 119.87 120.04 120.20 120.25 120.34 120.48 120.53 120.67 120.78 120.81 120.88 121.44 121.49 121.60 121.71 121.79 121.87 121.87 122.32 122.33 122.42 122.47 122.65 122.70 122.74 122.77 123.02 123.12 123.39 123.44 123.50 123.55 123.57 123.65 123.65 123.73 123.74 123.75 123.86 124.01 124.19 124.25 124.30 124.44 124.48 124.50 124.52 124.68 124.72 124.75 125.08 125.10 125.11 125.29 125.36 125.39 125.64 126.12 126.18 4 1 -23.31 -22.85 -22.83 -22.79 -22.65 -22.62 -22.61 -22.58 -22.41 -22.39 -22.38 -22.38 -22.37 -22.36 -22.34 -22.30 -22.27 -22.27 -22.26 -22.25 -22.23 -22.22 -22.22 -22.21 -22.21 -22.19 -22.18 -22.16 -22.14 -22.12 -22.10 -22.09 -11.69 -11.44 -11.43 -11.42 -11.40 -11.39 -11.39 -11.39 -11.38 -11.35 -11.35 -11.34 -11.34 -11.32 -11.32 -11.32 -11.29 -11.29 -11.29 -11.29 -11.28 -11.28 -11.27 -11.26 -11.25 -11.25 -11.25 -11.24 -11.23 -11.23 -11.21 -11.21 -11.21 -11.20 -11.20 -11.18 -11.18 -11.17 -11.17 -11.17 -11.16 -11.16 -11.15 -11.15 -11.13 -11.12 -11.11 -11.11 -11.08 -11.06 -11.05 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-7.51 -7.51 -7.46 -7.46 -7.46 -7.43 -7.42 -7.41 -7.38 -7.34 -7.30 -7.27 -7.23 -7.22 -7.21 -7.19 -7.19 -7.17 -7.13 -7.05 -6.90 -6.89 -6.89 -6.81 -6.79 -6.78 -6.77 -6.75 -6.75 -6.68 -6.67 -6.66 -6.64 -6.62 -6.61 -6.55 -6.48 -6.48 -6.47 -6.38 -6.38 -6.37 -6.37 -6.30 -6.24 -6.23 -6.21 -5.99 -5.99 -5.95 -5.91 -3.03 -3.01 -3.00 -3.00 -1.23 -1.19 -1.17 -1.15 -1.14 -1.11 -1.11 -1.11 -0.09 -0.05 -0.05 0.06 0.07 0.12 0.13 0.15 0.86 0.89 0.93 0.97 0.99 1.03 1.04 1.10 1.20 1.34 1.34 1.36 1.93 2.04 2.04 2.07 2.14 2.14 2.19 2.24 2.37 2.39 2.41 2.59 2.92 3.09 3.17 3.21 3.34 3.34 3.36 3.36 3.37 3.41 3.50 3.53 3.54 3.54 3.60 3.88 5.15 5.23 5.34 5.36 5.38 5.42 5.48 5.57 5.62 5.66 5.73 5.76 5.79 5.95 5.97 5.98 6.02 6.06 6.08 6.14 6.61 6.63 6.67 6.81 6.85 6.92 7.02 7.08 7.16 7.30 7.30 7.32 7.33 7.41 7.44 7.48 7.56 7.61 7.67 7.67 7.70 7.75 7.93 7.94 7.99 8.02 8.04 8.08 8.09 8.11 8.11 8.15 8.15 8.21 8.22 8.23 8.24 8.25 8.28 8.30 8.31 8.33 8.36 8.37 8.42 8.46 8.47 8.48 9.83 10.33 13.60 13.68 14.21 14.55 15.15 15.19 15.73 15.84 15.98 16.32 17.00 17.15 17.35 17.71 18.88 19.15 20.18 20.80 21.67 21.71 21.71 21.80 22.26 22.69 22.99 23.70 23.76 23.98 24.49 25.89 26.32 26.33 26.34 26.55 26.55 26.64 26.72 28.09 28.21 28.24 28.28 28.29 28.40 28.40 28.48 28.68 28.72 28.86 29.29 29.36 29.36 29.41 29.44 29.48 29.63 29.70 29.74 29.84 29.92 30.11 30.19 30.32 30.41 30.41 30.48 30.49 30.53 30.58 30.59 30.65 30.70 30.75 30.76 30.77 30.79 30.80 30.80 30.83 30.85 30.97 31.03 31.04 31.09 31.15 31.16 31.26 31.26 31.26 31.28 31.29 31.45 31.55 31.56 31.59 31.69 31.76 31.80 31.82 31.82 31.84 31.85 31.89 31.93 32.03 32.12 32.12 32.22 32.31 32.32 32.40 32.46 32.48 32.51 32.71 32.96 33.07 33.11 33.12 33.12 33.16 33.22 33.23 33.39 33.41 33.61 33.64 33.69 33.70 33.72 33.75 33.80 33.90 33.94 33.96 34.02 34.06 34.12 34.14 34.14 34.17 34.19 34.26 34.27 34.30 34.32 34.36 34.38 34.39 34.45 34.46 34.49 34.55 34.58 34.66 35.36 35.49 35.57 35.66 35.70 35.72 35.88 35.99 36.04 36.23 36.33 36.47 36.59 36.71 36.80 37.44 37.46 38.40 39.01 39.04 39.15 39.41 39.59 40.48 40.83 41.14 41.85 42.92 43.02 43.29 43.31 43.66 43.75 43.99 44.14 44.25 44.25 44.29 44.60 44.84 45.47 45.51 45.60 45.61 45.68 45.91 45.97 46.21 46.25 46.31 46.31 46.40 46.46 46.62 46.74 46.87 47.10 47.11 47.14 47.33 47.34 47.41 47.56 47.62 47.64 47.72 47.75 47.77 47.90 47.94 47.97 47.99 48.06 48.10 48.15 48.17 48.18 48.31 48.35 48.39 48.40 48.43 48.44 48.48 48.61 48.62 48.64 48.85 48.87 48.91 49.06 49.17 49.20 49.40 49.50 49.52 49.65 49.70 49.84 49.86 49.95 50.03 50.03 50.22 50.31 50.40 50.41 50.51 50.51 50.53 50.77 50.78 51.00 51.10 51.18 51.28 51.39 51.44 51.54 51.61 51.62 51.64 51.69 51.80 51.91 51.95 51.96 51.97 52.05 52.10 52.25 52.30 52.53 52.79 52.84 53.09 53.62 54.46 54.96 56.71 56.74 57.07 57.16 57.41 57.68 57.71 57.94 58.60 59.41 59.48 59.61 59.70 59.75 60.23 60.34 60.51 60.55 60.74 60.85 61.05 61.29 61.50 62.06 62.22 62.22 62.87 62.97 63.20 64.65 64.94 67.71 68.73 99.41 99.44 99.50 99.66 99.87 100.10 100.25 100.42 100.50 100.65 101.07 101.09 103.20 103.41 103.52 103.53 103.83 103.87 104.04 104.05 104.23 104.34 104.39 104.45 104.47 104.64 104.65 105.08 105.48 105.51 105.52 105.60 105.64 105.73 106.08 106.11 106.18 106.33 106.43 106.82 106.93 106.99 106.99 107.00 107.04 107.14 107.90 108.11 108.13 108.13 108.42 108.55 108.82 108.84 108.93 109.17 109.18 109.19 109.42 109.52 109.54 109.75 112.00 112.20 112.92 112.96 113.93 115.06 115.31 115.52 115.65 115.68 115.96 116.01 116.25 116.32 116.33 116.35 116.83 117.16 117.25 117.35 117.38 117.57 117.60 117.60 117.75 118.03 118.29 118.36 118.76 118.87 118.97 118.99 119.07 119.20 119.65 119.99 120.11 120.56 120.62 120.68 120.72 120.88 121.06 121.40 121.44 121.63 121.79 121.86 122.00 122.06 122.27 122.29 122.37 122.41 122.49 122.50 122.59 122.59 122.66 122.70 122.73 122.76 122.80 122.91 122.98 123.04 123.11 123.27 123.45 123.59 123.66 123.85 123.90 123.92 123.98 124.20 124.37 124.41 124.45 124.58 124.62 124.63 124.70 124.93 124.97 125.24 125.27 125.27 125.38 125.89 126.01 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30.67 30.67 30.68 30.73 30.74 30.78 30.81 30.84 30.85 30.92 30.93 30.95 30.97 31.02 31.04 31.05 31.08 31.19 31.20 31.27 31.27 31.28 31.43 31.53 31.62 31.63 31.64 31.65 31.66 31.68 31.74 31.87 32.05 32.18 32.37 32.53 32.63 32.67 32.72 32.75 32.90 32.96 33.02 33.05 33.07 33.11 33.13 33.14 33.14 33.15 33.20 33.21 33.24 33.28 33.33 33.36 33.39 33.44 33.47 33.49 33.84 33.94 33.94 33.95 34.03 34.06 34.09 34.19 34.23 34.23 34.24 34.30 34.32 34.39 34.39 34.42 34.46 34.56 34.59 34.94 35.26 35.30 35.33 35.51 35.71 35.74 35.85 35.92 36.03 36.09 36.20 36.50 36.72 36.92 36.94 37.22 37.22 37.46 37.49 37.54 38.08 38.30 38.41 38.62 40.38 40.41 40.42 40.52 42.50 42.57 42.79 42.86 43.40 43.51 44.19 44.24 44.52 44.59 44.63 44.65 44.72 44.96 45.06 45.10 45.25 45.32 45.36 45.41 45.68 45.82 45.84 45.97 46.02 46.06 46.25 46.33 46.46 46.48 46.51 46.58 46.69 46.74 46.80 46.81 46.88 46.92 46.96 47.01 47.05 47.19 47.22 47.23 47.30 47.44 47.57 47.61 47.69 48.06 48.23 48.41 48.47 48.69 48.79 48.85 48.87 49.11 49.20 49.21 49.27 49.27 49.27 49.46 49.48 49.59 49.61 49.62 49.77 49.79 49.91 49.93 49.95 49.95 50.04 50.04 50.06 50.07 50.14 50.22 50.28 50.32 50.35 50.48 50.61 50.62 50.66 50.84 50.96 50.96 50.98 50.99 50.99 51.10 51.24 51.38 51.54 51.54 51.67 51.71 51.73 51.86 51.91 52.09 52.30 52.56 52.65 53.15 53.23 53.25 53.34 53.52 53.97 54.64 54.68 55.07 56.09 56.37 56.49 56.73 56.89 57.13 57.18 57.19 57.87 58.22 58.58 58.67 59.71 59.88 60.30 60.40 60.52 60.73 61.42 62.98 63.35 63.39 63.65 63.84 64.32 64.71 64.75 65.72 65.89 67.48 68.74 98.31 98.34 98.77 99.24 99.30 99.55 102.74 102.97 103.02 103.07 103.60 103.70 103.88 103.95 104.13 104.22 104.29 104.39 104.41 104.45 104.68 104.76 104.76 104.89 104.94 104.97 105.01 105.16 105.18 105.23 105.23 105.31 105.45 105.48 105.57 105.58 105.66 105.78 105.89 105.95 105.99 106.12 106.52 106.57 106.77 107.36 107.41 107.70 107.75 107.78 108.12 108.18 108.37 108.65 108.66 108.66 109.31 109.71 109.83 110.00 110.07 110.18 112.44 112.66 112.75 113.04 113.25 113.52 113.87 113.93 114.20 114.66 115.52 115.57 115.88 116.46 116.65 116.68 116.78 116.86 117.07 117.32 117.34 117.43 117.59 118.05 118.49 118.59 118.64 118.82 118.96 119.00 119.32 119.38 119.65 119.86 119.87 120.04 120.20 120.25 120.34 120.48 120.53 120.67 120.78 120.81 120.88 121.44 121.49 121.60 121.71 121.79 121.87 121.87 122.32 122.33 122.42 122.47 122.65 122.70 122.74 122.77 123.02 123.12 123.39 123.44 123.50 123.55 123.57 123.65 123.65 123.73 123.74 123.75 123.86 124.01 124.19 124.25 124.30 124.44 124.48 124.50 124.52 124.68 124.72 124.75 125.08 125.10 125.11 125.29 125.36 125.39 125.64 126.12 126.18 6 1 -23.31 -22.85 -22.83 -22.79 -22.65 -22.62 -22.61 -22.58 -22.41 -22.39 -22.38 -22.38 -22.37 -22.36 -22.34 -22.30 -22.27 -22.27 -22.26 -22.25 -22.23 -22.22 -22.22 -22.21 -22.21 -22.19 -22.18 -22.16 -22.14 -22.12 -22.10 -22.09 -11.69 -11.44 -11.43 -11.42 -11.40 -11.39 -11.39 -11.39 -11.38 -11.35 -11.35 -11.34 -11.34 -11.32 -11.32 -11.32 -11.29 -11.29 -11.29 -11.29 -11.28 -11.28 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7.48 7.56 7.61 7.67 7.67 7.70 7.75 7.93 7.94 7.99 8.02 8.04 8.08 8.09 8.11 8.11 8.15 8.15 8.21 8.22 8.23 8.24 8.25 8.28 8.30 8.31 8.33 8.36 8.37 8.42 8.46 8.47 8.48 9.83 10.33 13.60 13.68 14.21 14.55 15.15 15.19 15.73 15.84 15.98 16.32 17.00 17.15 17.35 17.71 18.88 19.15 20.18 20.80 21.67 21.71 21.71 21.80 22.26 22.69 22.99 23.70 23.76 23.98 24.49 25.89 26.32 26.33 26.34 26.55 26.55 26.64 26.72 28.09 28.21 28.24 28.28 28.29 28.40 28.40 28.48 28.68 28.72 28.86 29.29 29.36 29.36 29.41 29.44 29.48 29.63 29.70 29.74 29.84 29.92 30.11 30.19 30.32 30.41 30.41 30.48 30.49 30.53 30.58 30.59 30.65 30.70 30.75 30.76 30.77 30.79 30.80 30.80 30.83 30.85 30.97 31.03 31.04 31.09 31.15 31.16 31.26 31.26 31.26 31.28 31.29 31.45 31.55 31.56 31.59 31.69 31.76 31.80 31.82 31.82 31.84 31.85 31.89 31.93 32.03 32.12 32.12 32.22 32.31 32.32 32.40 32.46 32.48 32.51 32.71 32.96 33.07 33.11 33.12 33.12 33.16 33.22 33.23 33.39 33.41 33.61 33.64 33.69 33.70 33.72 33.75 33.80 33.90 33.94 33.96 34.02 34.06 34.12 34.14 34.14 34.17 34.19 34.26 34.27 34.30 34.32 34.36 34.38 34.39 34.45 34.46 34.49 34.55 34.58 34.66 35.36 35.49 35.57 35.66 35.70 35.72 35.88 35.99 36.04 36.23 36.33 36.47 36.59 36.71 36.80 37.44 37.46 38.40 39.01 39.04 39.15 39.41 39.59 40.48 40.83 41.14 41.85 42.92 43.02 43.29 43.31 43.66 43.75 43.99 44.14 44.25 44.25 44.29 44.60 44.84 45.47 45.51 45.60 45.61 45.68 45.91 45.97 46.21 46.25 46.31 46.31 46.40 46.46 46.62 46.74 46.87 47.10 47.11 47.14 47.33 47.34 47.41 47.56 47.62 47.64 47.72 47.75 47.77 47.90 47.94 47.97 47.99 48.06 48.10 48.15 48.17 48.18 48.31 48.35 48.39 48.40 48.43 48.44 48.48 48.61 48.62 48.64 48.85 48.87 48.91 49.06 49.17 49.20 49.40 49.50 49.52 49.65 49.70 49.84 49.86 49.95 50.03 50.03 50.22 50.31 50.40 50.41 50.51 50.51 50.53 50.77 50.78 51.00 51.10 51.18 51.28 51.39 51.44 51.54 51.61 51.62 51.64 51.69 51.80 51.91 51.95 51.96 51.97 52.05 52.10 52.25 52.30 52.53 52.79 52.84 53.09 53.62 54.46 54.96 56.71 56.74 57.07 57.16 57.41 57.68 57.71 57.94 58.60 59.41 59.48 59.61 59.70 59.75 60.23 60.34 60.51 60.55 60.74 60.85 61.05 61.29 61.50 62.06 62.22 62.22 62.87 62.97 63.20 64.65 64.94 67.71 68.73 99.41 99.44 99.50 99.66 99.87 100.10 100.25 100.42 100.50 100.65 101.07 101.09 103.20 103.41 103.52 103.53 103.83 103.87 104.04 104.05 104.23 104.34 104.39 104.45 104.47 104.64 104.65 105.08 105.48 105.51 105.52 105.60 105.64 105.73 106.08 106.11 106.18 106.33 106.43 106.82 106.93 106.99 106.99 107.00 107.04 107.14 107.90 108.11 108.13 108.13 108.42 108.55 108.82 108.84 108.93 109.17 109.18 109.19 109.42 109.52 109.54 109.75 112.00 112.20 112.92 112.96 113.93 115.06 115.31 115.52 115.65 115.68 115.96 116.01 116.25 116.32 116.33 116.35 116.83 117.16 117.25 117.35 117.38 117.57 117.60 117.60 117.75 118.03 118.29 118.36 118.76 118.87 118.97 118.99 119.07 119.20 119.65 119.99 120.11 120.56 120.62 120.68 120.72 120.88 121.06 121.40 121.44 121.63 121.79 121.86 122.00 122.06 122.27 122.29 122.37 122.41 122.49 122.50 122.59 122.59 122.66 122.70 122.73 122.76 122.80 122.91 122.98 123.04 123.11 123.27 123.45 123.59 123.66 123.85 123.90 123.92 123.98 124.20 124.37 124.41 124.45 124.58 124.62 124.63 124.70 124.93 124.97 125.24 125.27 125.27 125.38 125.89 126.01 126.16 126.38 7 1 -23.31 -22.83 -22.83 -22.83 -22.62 -22.61 -22.61 -22.52 -22.46 -22.46 -22.41 -22.41 -22.40 -22.40 -22.30 -22.28 -22.26 -22.25 -22.23 -22.23 -22.23 -22.22 -22.20 -22.18 -22.18 -22.18 -22.16 -22.16 -22.16 -22.14 -22.14 -22.13 -11.68 -11.43 -11.43 -11.41 -11.40 -11.40 -11.40 -11.37 -11.37 -11.37 -11.35 -11.35 -11.35 -11.34 -11.33 -11.33 -11.32 -11.32 -11.32 -11.31 -11.31 -11.30 -11.27 -11.26 -11.26 -11.26 -11.25 -11.24 -11.23 -11.21 -11.19 -11.19 -11.17 -11.17 -11.17 -11.16 -11.15 -11.14 -11.13 -11.13 -11.12 -11.12 -11.12 -11.11 -11.09 -11.09 -11.08 -11.08 -11.07 -11.06 -11.06 -11.05 -11.04 -11.04 -11.03 -11.02 -11.01 -11.00 -11.00 -11.00 -10.99 -10.99 -10.99 -10.98 -10.98 -10.98 -10.95 -10.95 -10.95 -10.89 -10.86 -10.86 -10.82 -10.81 -10.79 -10.79 -10.77 -10.76 -10.76 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-6.64 -6.60 -6.50 -6.49 -6.49 -6.42 -6.41 -6.41 -6.38 -6.38 -6.38 -6.38 -6.36 -6.35 -5.85 -5.85 -5.80 -5.77 -2.96 -2.95 -2.93 -2.93 -1.35 -1.29 -1.29 -1.24 -1.23 -1.19 -1.19 -1.16 0.02 0.02 0.06 0.14 0.19 0.19 0.20 0.22 0.85 0.85 0.96 1.01 1.05 1.05 1.11 1.16 1.29 1.48 1.56 1.56 1.84 1.84 1.95 1.96 2.02 2.04 2.04 2.10 2.31 2.31 2.33 2.47 3.07 3.07 3.11 3.11 3.17 3.17 3.24 3.50 3.58 3.62 3.62 3.66 3.73 3.73 3.82 3.97 4.69 4.88 4.88 4.89 5.15 5.23 5.23 5.40 5.66 5.72 5.78 5.78 5.91 5.98 6.05 6.05 6.07 6.12 6.20 6.20 6.21 6.27 6.27 6.38 6.40 6.77 7.15 7.15 7.26 7.27 7.30 7.30 7.51 7.51 7.60 7.62 7.62 7.65 7.69 7.70 7.79 7.90 7.90 7.98 7.98 8.03 8.04 8.04 8.09 8.09 8.11 8.12 8.16 8.28 8.28 8.44 8.45 8.45 8.49 8.49 8.52 8.52 8.54 8.57 8.72 8.72 8.75 8.88 9.89 10.27 13.90 13.90 14.85 14.85 14.88 16.03 16.37 16.37 16.45 16.77 17.30 17.30 17.71 18.31 18.70 19.77 20.59 20.59 22.06 22.15 22.15 22.33 22.42 22.52 22.54 22.54 22.68 22.84 22.86 22.86 23.27 23.27 23.45 24.14 24.38 24.38 25.22 27.37 28.02 28.02 28.04 28.13 28.16 28.18 28.18 28.29 28.32 28.64 28.64 28.93 28.93 29.48 29.84 29.97 29.97 29.97 30.06 30.09 30.12 30.12 30.13 30.18 30.20 30.20 30.24 30.56 30.56 30.57 30.60 30.77 30.83 30.91 30.92 30.92 30.93 31.04 31.04 31.25 31.31 31.41 31.50 31.50 31.62 31.62 31.64 31.76 31.76 31.77 31.80 31.89 31.99 32.18 32.18 32.18 32.19 32.20 32.22 32.22 32.23 32.31 32.31 32.32 32.37 32.37 32.39 32.48 32.48 32.50 32.58 32.58 32.59 32.61 32.71 32.85 32.87 32.87 33.02 33.03 33.05 33.05 33.16 33.18 33.19 33.22 33.22 33.22 33.28 33.28 33.35 33.50 33.55 33.55 33.63 33.64 33.64 33.76 33.77 33.79 33.79 33.97 34.00 34.05 34.05 34.09 34.16 34.19 34.64 34.64 34.77 34.80 34.88 34.89 35.18 35.18 35.33 35.33 35.45 35.46 35.52 35.53 35.66 35.66 36.40 36.40 36.51 36.63 36.91 36.91 37.01 37.96 38.29 39.22 39.22 40.75 40.84 41.10 41.10 41.31 41.79 41.79 42.51 42.81 42.81 43.17 43.41 43.49 43.65 43.65 43.99 43.99 44.17 44.21 44.63 45.08 45.08 45.13 45.15 45.27 45.34 45.34 45.48 45.61 45.83 45.86 45.86 45.98 46.02 46.14 46.14 46.15 46.46 46.57 46.57 46.60 46.68 46.79 46.79 47.03 47.14 47.38 47.38 47.49 47.58 47.60 47.70 47.74 47.74 47.84 47.88 47.88 48.09 48.09 48.28 48.34 48.48 48.56 48.56 48.69 48.77 48.77 48.80 48.87 48.99 49.04 49.12 49.12 49.27 49.39 49.69 49.75 49.75 49.79 49.79 49.88 50.04 50.13 50.13 50.21 50.21 50.23 50.26 50.27 50.43 50.52 50.52 51.05 51.05 51.18 51.19 51.23 51.39 51.39 51.50 51.53 51.65 51.67 51.67 52.14 52.20 52.35 52.35 52.48 52.48 52.75 52.75 52.91 52.95 52.95 53.25 54.12 54.12 54.17 55.10 55.66 56.06 56.06 56.18 56.18 56.24 56.84 56.97 57.94 58.32 58.63 58.63 59.36 59.36 59.84 59.86 61.17 61.49 61.64 61.64 61.72 62.26 62.55 62.57 62.57 64.59 64.67 64.67 64.73 65.22 65.22 67.88 68.65 98.97 99.07 99.07 99.43 100.21 100.28 100.28 100.36 100.65 100.65 100.98 101.24 103.15 103.29 103.29 103.46 103.54 103.54 103.57 103.71 103.71 103.84 103.84 103.91 104.24 104.24 104.69 104.83 105.23 105.23 105.38 105.39 105.53 105.53 106.09 106.61 107.25 107.25 107.40 107.49 107.51 107.73 107.73 107.73 107.77 107.84 107.84 108.00 108.00 108.11 108.22 108.26 108.41 108.46 108.46 108.51 108.87 108.87 108.89 109.15 109.22 109.22 112.83 112.97 113.48 113.77 113.77 114.43 114.43 114.81 114.81 114.82 114.88 115.17 115.65 115.73 116.10 116.10 116.31 116.31 116.35 116.99 117.37 117.86 117.87 117.87 118.21 118.24 118.50 118.53 118.53 119.49 119.49 119.66 119.68 119.94 119.94 120.42 120.61 120.72 120.80 120.80 120.81 120.98 120.98 121.19 121.29 121.32 121.53 121.53 121.56 121.71 122.01 122.13 122.17 122.30 122.30 122.41 122.42 122.46 122.54 122.54 122.58 123.00 123.00 123.27 123.33 123.50 123.50 123.53 123.54 123.69 123.69 123.91 123.91 123.93 124.07 124.38 124.41 124.47 124.47 124.48 124.61 124.84 124.90 124.96 124.96 125.10 125.10 125.36 125.45 125.77 125.78 125.78 125.99 8 1 -23.30 -22.84 -22.82 -22.82 -22.60 -22.60 -22.58 -22.54 -22.53 -22.53 -22.50 -22.36 -22.29 -22.29 -22.27 -22.27 -22.26 -22.25 -22.24 -22.24 -22.23 -22.22 -22.21 -22.21 -22.18 -22.18 -22.17 -22.17 -22.17 -22.16 -22.14 -22.14 -11.68 -11.41 -11.41 -11.39 -11.39 -11.38 -11.37 -11.37 -11.36 -11.34 -11.34 -11.34 -11.34 -11.34 -11.31 -11.31 -11.31 -11.31 -11.29 -11.29 -11.29 -11.29 -11.27 -11.27 -11.26 -11.26 -11.26 -11.26 -11.25 -11.25 -11.24 -11.23 -11.21 -11.21 -11.21 -11.20 -11.19 -11.19 -11.19 -11.18 -11.18 -11.17 -11.15 -11.15 -11.14 -11.14 -11.12 -11.12 -11.04 -11.04 -11.04 -11.01 -11.00 -10.99 -10.99 -10.99 -10.98 -10.97 -10.95 -10.94 -10.94 -10.93 -10.93 -10.93 -10.91 -10.89 -10.88 -10.87 -10.87 -10.87 -10.86 -10.84 -10.84 -10.80 -10.80 -10.80 -10.78 -10.78 -10.78 -10.77 -10.77 -10.75 -10.75 -10.75 -10.74 -10.74 -10.73 -10.73 -10.72 -10.71 -10.70 -10.70 -10.70 -10.68 -10.68 -10.64 -10.56 -10.56 -10.56 -10.56 -10.56 -10.53 -10.53 -10.52 -10.52 -10.52 -10.50 -10.50 -10.48 -10.48 -10.48 -10.47 -10.47 -10.46 -10.45 -10.45 -10.44 -10.44 -10.41 -10.41 -10.41 -10.41 -10.39 -10.39 -10.39 -10.39 -10.39 -10.39 -10.39 -10.38 -10.38 -10.38 -10.37 -10.37 -10.37 -10.36 -10.36 -10.34 -10.33 -10.33 -10.33 -10.33 -10.32 -10.29 -10.29 -10.29 -10.29 -10.27 -10.27 -10.27 -10.25 -10.25 -10.23 -10.23 -10.23 -9.93 -9.61 -9.56 -9.55 -9.55 -9.46 -9.46 -9.41 -9.32 -9.31 -9.30 -9.30 -9.30 -9.27 -9.27 -9.27 -9.25 -9.25 -9.23 -9.21 -9.21 -9.19 -9.19 -9.19 -8.43 -8.42 -8.42 -8.15 -8.14 -8.14 -8.11 -8.08 -8.01 -7.92 -7.89 -7.86 -7.86 -7.69 -7.68 -7.68 -7.64 -7.58 -7.58 -7.58 -7.54 -7.52 -7.52 -7.46 -7.46 -7.44 -7.43 -7.43 -7.43 -7.40 -7.39 -7.39 -7.29 -7.29 -7.23 -7.21 -7.12 -7.10 -7.10 -7.09 -7.05 -7.04 -7.02 -7.02 -7.01 -7.01 -7.00 -6.98 -6.96 -6.96 -6.85 -6.84 -6.81 -6.79 -6.79 -6.76 -6.44 -6.35 -6.35 -6.23 -6.16 -6.16 -6.15 -6.15 -6.08 -6.08 -6.00 -6.00 -5.93 -5.93 -5.93 -5.92 -2.57 -2.55 -2.55 -2.53 -2.53 -2.50 -2.49 -2.49 0.17 0.17 0.19 0.24 0.25 0.27 0.27 0.30 0.39 0.43 0.43 0.48 0.49 0.49 0.51 0.52 0.54 0.54 0.55 0.57 0.61 0.61 0.67 0.86 2.33 2.35 2.35 2.43 2.54 2.56 2.56 2.62 2.62 2.65 2.71 2.78 2.80 2.81 2.81 2.81 2.83 2.90 2.90 2.95 2.96 2.96 2.96 3.33 4.44 4.45 4.45 4.54 4.71 4.71 4.75 4.78 5.30 5.38 5.48 5.56 5.63 5.63 5.66 5.66 5.79 5.83 5.83 5.91 6.03 6.06 6.14 6.17 6.18 6.18 6.20 6.24 6.24 6.28 6.28 6.42 7.29 7.51 7.51 7.55 7.86 7.89 7.92 7.92 7.92 7.97 7.97 7.97 7.97 8.08 8.08 8.08 8.10 8.13 8.16 8.16 8.19 8.21 8.21 8.23 8.24 8.24 8.27 8.43 8.43 8.46 8.48 8.53 8.56 8.56 8.56 8.69 8.69 8.69 8.70 8.82 9.78 10.26 14.30 14.30 14.81 14.95 14.95 15.45 18.03 18.03 18.06 18.19 18.19 18.21 18.22 18.25 18.25 18.31 18.45 18.51 18.67 18.72 18.72 19.88 19.88 20.12 21.21 21.55 22.28 22.32 22.32 22.89 23.04 23.04 23.04 23.82 23.84 24.82 24.82 27.36 28.32 28.39 28.39 28.46 28.46 28.57 28.88 29.70 29.99 29.99 30.07 30.11 30.11 30.14 30.20 30.23 30.23 30.24 30.25 30.29 30.30 30.30 30.30 30.35 30.35 30.36 30.48 30.55 30.57 30.57 30.58 30.78 30.91 31.12 31.17 31.17 31.20 31.23 31.23 31.28 31.28 31.28 31.46 31.46 31.46 31.52 31.52 31.54 31.56 31.59 31.59 31.67 31.67 31.71 31.80 31.84 31.86 31.93 31.93 31.94 31.94 32.02 32.09 32.17 32.18 32.20 32.20 32.35 32.39 32.44 32.53 32.53 32.55 32.55 32.57 32.85 32.87 33.01 33.01 33.12 33.19 33.19 33.24 33.25 33.25 33.25 33.28 33.39 33.42 33.46 33.46 33.48 33.49 33.51 33.51 33.82 34.04 34.04 34.29 34.34 34.34 34.34 34.37 34.45 34.48 34.49 34.55 34.55 34.64 34.72 34.72 35.10 35.13 35.13 35.19 35.25 35.25 35.26 35.28 35.30 35.36 35.42 35.43 35.46 35.48 35.48 35.64 35.64 37.91 37.91 38.27 40.70 40.76 40.94 40.94 41.14 41.18 41.27 41.27 41.37 41.47 41.47 41.48 41.70 41.72 41.72 41.74 41.74 41.79 41.80 42.16 43.24 43.24 43.50 43.89 44.43 45.53 45.53 45.53 45.95 46.15 46.30 46.37 46.37 46.47 46.54 46.57 46.62 46.62 46.68 46.86 46.86 46.88 47.01 47.03 47.03 47.08 47.15 47.15 47.20 47.20 47.22 47.36 47.36 47.37 47.41 47.42 47.47 47.66 47.75 47.77 47.77 47.89 48.10 48.10 48.39 48.39 48.39 48.40 48.75 48.77 48.78 48.78 48.84 49.00 49.00 49.04 49.12 49.28 49.28 49.29 49.50 49.71 50.04 50.12 50.12 50.19 50.27 50.27 50.33 50.44 50.44 50.44 50.49 50.50 50.64 50.70 50.70 51.01 51.04 51.04 51.08 51.10 51.42 51.42 51.53 51.71 51.85 51.85 51.87 51.90 52.07 52.07 52.10 52.19 52.19 52.33 52.83 52.83 53.34 53.95 54.01 54.08 54.08 54.74 55.47 55.49 56.19 56.19 58.88 59.77 59.94 59.94 59.99 59.99 60.00 60.25 60.51 60.54 60.64 60.64 60.77 60.77 60.83 60.90 60.90 60.93 61.04 61.14 61.82 61.84 62.14 62.14 62.41 65.09 65.09 67.82 68.71 100.15 100.23 100.23 100.36 100.49 100.56 100.56 100.88 100.91 100.91 101.03 101.04 101.04 101.04 101.11 101.18 101.26 101.26 101.40 101.77 101.77 101.96 103.33 103.36 106.02 106.14 106.14 106.15 106.32 106.32 106.53 106.68 106.98 107.12 107.33 107.33 107.37 107.44 107.46 107.48 107.58 107.58 107.62 107.69 107.69 107.76 107.76 107.82 107.82 107.91 108.00 108.01 108.13 108.14 108.16 108.16 108.36 108.36 108.36 108.64 108.64 108.74 112.87 113.89 113.89 114.42 114.46 114.53 114.60 114.60 114.79 114.94 114.95 114.95 114.96 115.16 115.22 115.30 115.37 115.37 115.42 115.42 115.67 116.51 116.78 116.78 118.46 118.73 118.73 119.27 119.64 119.64 119.65 119.99 120.42 120.81 120.98 120.98 121.12 121.20 121.21 121.27 121.29 121.31 121.34 121.35 121.35 121.50 121.50 121.55 121.70 121.70 121.89 121.89 122.26 122.36 122.36 122.36 122.52 122.65 122.65 122.77 122.87 122.87 122.89 122.95 123.01 123.04 123.13 123.18 123.18 123.21 123.34 123.41 123.44 123.44 123.57 123.57 123.81 124.02 124.02 124.69 124.74 125.09 125.09 125.22 125.49 125.49 125.66 125.82 125.87 125.88 126.32 126.35 126.35 siesta: Fermi energy = -3.653438 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 = -6265.320773 siesta: Eions = 70769.615775 siesta: Ena = 5966.484051 siesta: Ekin = 58035.157360 siesta: Enl = -43183.251582 siesta: DEna = -87.131530 siesta: DUscf = 25.217370 siesta: DUext = 0.000000 siesta: Exc = -10039.654438 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -60052.794805 siesta: Etot = -60052.794543 siesta: FreeEng = -60052.808857 siesta: Final energy (eV): siesta: Band Struct. = -6265.320773 siesta: Kinetic = 58035.157360 siesta: Hartree = 19160.473566 siesta: Ext. field = 0.000000 siesta: Exch.-corr. = -10039.654438 siesta: Ion-electron = -89652.521986 siesta: Ion-ion = -37556.249045 siesta: Ekinion = 0.000000 siesta: Total = -60052.794543 siesta: Stress tensor (static) (eV/Ang**3): siesta: 0.039491 -0.000000 0.000001 siesta: -0.000000 0.013100 0.000001 siesta: 0.000001 0.000001 0.013100 siesta: Cell volume = 846.664868 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: -0.00023849 -0.00023948 Ry/Bohr**3 siesta: -0.02189711 -0.02198833 eV/Ang**3 siesta: -35.08341780 -35.22957663 kBar (Free)E+ p_basis*V_orbitals = -60025.783041 (Free)Eharris+ p_basis*V_orbitals = -60025.783351 Hirshfeld Net Atomic Populations: Atom # Qatom Species 1 0.332 Zn 2 0.342 Zn 3 0.344 Zn 4 0.342 Zn 5 -0.353 O 6 -0.350 O 7 -0.350 O 8 -0.354 O 9 0.356 Zn 10 0.356 Zn 11 0.344 Zn 12 0.342 Zn 13 -0.351 O 14 -0.325 O 15 -0.353 O 16 -0.351 O 17 0.355 Zn 18 0.342 Zn 19 0.351 Zn 20 0.342 Zn 21 -0.353 O 22 -0.351 O 23 -0.351 O 24 -0.325 O 25 0.343 Zn 26 0.356 Zn 27 0.351 Zn 28 0.342 Zn 29 -0.350 O 30 -0.354 O 31 -0.353 O 32 -0.350 O 33 0.356 Zn 34 0.342 Zn 35 0.344 Zn 36 0.356 Zn 37 -0.351 O 38 -0.353 O 39 -0.325 O 40 -0.351 O 41 0.347 Zn 42 0.356 Zn 43 0.344 Zn 44 0.356 Zn 45 -0.354 O 46 -0.350 O 47 -0.350 O 48 -0.353 O 49 0.343 Zn 50 0.342 Zn 51 0.351 Zn 52 0.356 Zn 53 -0.350 O 54 -0.353 O 55 -0.354 O 56 -0.350 O 57 0.356 Zn 58 0.351 Zn 59 0.356 Zn 60 -0.325 O 61 -0.351 O 62 -0.351 O 63 -0.353 O 64 0.344 Al Voronoi Net Atomic Populations: Atom # Qatom Species 1 0.411 Zn 2 0.421 Zn 3 0.423 Zn 4 0.421 Zn 5 -0.433 O 6 -0.431 O 7 -0.431 O 8 -0.435 O 9 0.434 Zn 10 0.434 Zn 11 0.423 Zn 12 0.421 Zn 13 -0.430 O 14 -0.404 O 15 -0.434 O 16 -0.430 O 17 0.434 Zn 18 0.421 Zn 19 0.429 Zn 20 0.421 Zn 21 -0.434 O 22 -0.430 O 23 -0.430 O 24 -0.404 O 25 0.423 Zn 26 0.434 Zn 27 0.429 Zn 28 0.421 Zn 29 -0.431 O 30 -0.435 O 31 -0.433 O 32 -0.431 O 33 0.434 Zn 34 0.421 Zn 35 0.423 Zn 36 0.434 Zn 37 -0.430 O 38 -0.434 O 39 -0.404 O 40 -0.430 O 41 0.429 Zn 42 0.434 Zn 43 0.423 Zn 44 0.434 Zn 45 -0.435 O 46 -0.431 O 47 -0.431 O 48 -0.433 O 49 0.423 Zn 50 0.421 Zn 51 0.429 Zn 52 0.434 Zn 53 -0.431 O 54 -0.433 O 55 -0.435 O 56 -0.431 O 57 0.434 Zn 58 0.429 Zn 59 0.434 Zn 60 -0.404 O 61 -0.430 O 62 -0.430 O 63 -0.434 O 64 0.478 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 = 102 MB * Maximum dynamic memory allocated : Node 1 = 99 MB * Maximum dynamic memory allocated : Node 2 = 95 MB * Maximum dynamic memory allocated : Node 3 = 96 MB * Maximum dynamic memory allocated : Node 4 = 97 MB * Maximum dynamic memory allocated : Node 5 = 97 MB * Maximum dynamic memory allocated : Node 6 = 95 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 24971.645 24971.645 100.00 timer: Setup 1 26.427 26.427 0.11 timer: bands 1 0.012 0.012 0.00 timer: writewave 2 43.059 86.117 0.34 timer: KSV_init 1 0.003 0.003 0.00 timer: IterMD 18 1340.411 24127.400 96.62 timer: hsparse 18 1.378 24.796 0.10 timer: overlap 18 1.384 24.917 0.10 timer: IterSCF 132 170.046 22446.109 89.89 timer: kinefsm 36 0.894 32.175 0.13 timer: nlefsm 36 14.815 533.337 2.14 timer: DHSCF 151 42.428 6406.686 25.66 timer: DHSCF1 1 2.109 2.109 0.01 timer: DHSCF2 18 85.267 1534.800 6.15 timer: REORD 1257 0.002 2.569 0.01 timer: POISON 169 0.315 53.219 0.21 timer: DHSCF3 151 28.645 4325.415 17.32 timer: rhoofd 151 12.485 1885.181 7.55 timer: cellXC 151 2.298 346.928 1.39 timer: vmat 150 12.415 1862.298 7.46 timer: MolMec 36 0.000 0.001 0.00 timer: diagon 132 120.437 15897.659 63.66 timer: c-eigval 1056 5.606 5920.045 23.71 timer: c-buildHS 1056 0.040 42.638 0.17 timer: cdiag 2129 6.212 13224.549 52.96 timer: cdiag1 2129 0.737 1569.075 6.28 timer: cdiag2 2129 2.343 4988.887 19.98 timer: cdiag3 2129 2.782 5922.774 23.72 timer: cdiag4 2128 0.145 308.139 1.23 timer: c-eigvec 1064 6.863 7302.032 29.24 timer: c-buildD 1056 2.583 2727.410 10.92 timer: DHSCF4 18 30.145 542.617 2.17 timer: dfscf 18 25.449 458.090 1.83 timer: overfsm 18 0.410 7.380 0.03 timer: pdos 1 554.784 554.784 2.22 timer: optical 1 122.589 122.589 0.49 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 2085.761 2085.761 100.00 elaps: Setup 1 2.280 2.280 0.11 elaps: bands 1 0.001 0.001 0.00 elaps: writewave 2 3.631 7.262 0.35 elaps: KSV_init 1 0.001 0.001 0.00 elaps: IterMD 18 111.950 2015.108 96.61 elaps: hsparse 18 0.139 2.495 0.12 elaps: overlap 18 0.136 2.453 0.12 elaps: IterSCF 132 14.203 1874.768 89.88 elaps: kinefsm 36 0.090 3.253 0.16 elaps: nlefsm 36 1.404 50.527 2.42 elaps: DHSCF 151 3.553 536.519 25.72 elaps: DHSCF1 1 0.181 0.181 0.01 elaps: DHSCF2 18 7.110 127.989 6.14 elaps: REORD 1257 0.000 0.232 0.01 elaps: POISON 169 0.026 4.458 0.21 elaps: DHSCF3 151 2.389 360.803 17.30 elaps: rhoofd 151 1.090 164.551 7.89 elaps: cellXC 151 0.191 28.865 1.38 elaps: vmat 150 1.036 155.330 7.45 elaps: MolMec 36 0.000 0.000 0.00 elaps: diagon 132 10.056 1327.440 63.64 elaps: c-eigval 1056 0.468 493.977 23.68 elaps: c-buildHS 1056 0.004 4.282 0.21 elaps: cdiag 2129 0.511 1088.645 52.19 elaps: cdiag1 2129 0.062 131.176 6.29 elaps: cdiag2 2129 0.195 416.080 19.95 elaps: cdiag3 2129 0.232 494.371 23.70 elaps: cdiag4 2128 0.010 21.636 1.04 elaps: c-eigvec 1064 0.560 595.718 28.56 elaps: c-buildD 1056 0.229 241.645 11.59 elaps: DHSCF4 18 2.633 47.396 2.27 elaps: dfscf 18 2.227 40.083 1.92 elaps: overfsm 18 0.044 0.796 0.04 elaps: pdos 1 56.451 56.451 2.71 elaps: optical 1 0.004 0.004 0.00 >> End of run: 31-MAY-2017 17:50:10