Siesta Version: siesta-3.2-pl-5 Architecture : i686-apple-darwin15.0.0--Gfortran Compiler flags: gfortran -g -O2 SERIAL version * Running in serial mode >> Start of run: 4-SEP-2016 15:16:55 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel pos9 NumberOfAtoms 97 NumberOfSpecies 3 %block ChemicalSpeciesLabel 1 30 Zn 2 8 O 3 13 Al %endblock ChemicalSpeciesLabel LatticeConstant 1.0 Ang %block LatticeVectors 10.4000000000 0.0000000000 0.0000000000 -0.0000000000 9.7440000000 0.0000000000 -0.0000000001 -0.0000000001 30.0000000000 %endblock LatticeVectors AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.991100000 0.664614122 0.375054168 1 0.491100000 0.664614122 0.375054168 1 0.991100000 0.331280788 0.375054168 1 0.491100000 0.331280788 0.375054168 1 0.991100000 0.997947455 0.375054168 1 0.491100000 0.997947455 0.375054168 1 0.681405000 0.664614122 0.375046667 2 0.181405000 0.664614122 0.375046667 2 0.681405000 0.331280788 0.375046667 2 0.181405000 0.331280788 0.375046667 2 0.681405000 0.997947455 0.375046667 2 0.181405000 0.997947455 0.375046667 2 0.241100000 0.164614122 0.343801529 1 0.431395000 0.164614122 0.343801529 2 0.741100000 0.831280788 0.343801529 1 0.931395000 0.831280788 0.343801529 2 0.241100000 0.831280788 0.343801529 1 0.431395000 0.831280788 0.343801529 2 0.741100000 0.497947455 0.343801529 1 0.931395000 0.497947455 0.343801529 2 0.241100000 0.497947455 0.343801529 1 0.431395000 0.497947455 0.343801529 2 0.741100000 0.164614122 0.343801529 1 0.931395000 0.164614122 0.343801529 2 0.491100000 0.164614122 0.281292501 1 0.991100000 0.831280788 0.281292501 1 0.491100000 0.831280788 0.281292501 1 0.991100000 0.497947455 0.281292501 1 0.491100000 0.497947455 0.281292501 1 0.991100000 0.164614122 0.281292501 1 0.181405000 0.164614122 0.281285000 2 0.681405000 0.831280788 0.281285000 2 0.181405000 0.831280788 0.281285000 2 0.681405000 0.497947455 0.281285000 2 0.181405000 0.497947455 0.281285000 2 0.681405000 0.164614122 0.281285000 2 0.241100000 0.997947455 0.250039862 1 0.431395000 0.997947455 0.250039862 2 0.741100000 0.664614122 0.250039862 1 0.931395000 0.664614122 0.250039862 2 0.241100000 0.664614122 0.250039862 1 0.431395000 0.664614122 0.250039862 2 0.741100000 0.331280788 0.250039862 1 0.931395000 0.331280788 0.250039862 2 0.241100000 0.331280788 0.250039862 1 0.431395000 0.331280788 0.250039862 2 0.741100000 0.997947455 0.250039862 1 0.931395000 0.997947455 0.250039862 2 0.491100000 0.997947455 0.187530834 1 0.991100000 0.664614122 0.187530834 1 0.491100000 0.664614122 0.187530834 1 0.991100000 0.331280788 0.187530834 1 0.491100000 0.331280788 0.187530834 1 0.991100000 0.997947455 0.187530834 1 0.181405000 0.997947455 0.187523333 2 0.681405000 0.664614122 0.187523333 2 0.181405000 0.664614122 0.187523333 2 0.681405000 0.331280788 0.187523333 2 0.181405000 0.331280788 0.187523333 2 0.681405000 0.997947455 0.187523333 2 0.241100000 0.164614122 0.156278196 1 0.431395000 0.164614122 0.156278196 2 0.741100000 0.831280788 0.156278196 1 0.931395000 0.831280788 0.156278196 2 0.241100000 0.831280788 0.156278196 1 0.431395000 0.831280788 0.156278196 2 0.741100000 0.497947455 0.156278196 1 0.931395000 0.497947455 0.156278196 2 0.241100000 0.497947455 0.156278196 1 0.431395000 0.497947455 0.156278196 2 0.741100000 0.164614122 0.156278196 1 0.931395000 0.164614122 0.156278196 2 0.491100000 0.164614122 0.093769168 1 0.991100000 0.831280788 0.093769168 1 0.491100000 0.831280788 0.093769168 1 0.991100000 0.497947455 0.093769168 1 0.491100000 0.497947455 0.093769168 1 0.991100000 0.164614122 0.093769168 1 0.181405000 0.164614122 0.093761667 2 0.681405000 0.831280788 0.093761667 2 0.181405000 0.831280788 0.093761667 2 0.681405000 0.497947455 0.093761667 2 0.181405000 0.497947455 0.093761667 2 0.681405000 0.164614122 0.093761667 2 0.241100000 0.997947455 0.062516529 1 0.431395000 0.997947455 0.062516529 2 0.741100000 0.664614122 0.062516529 1 0.931395000 0.664614122 0.062516529 2 0.241100000 0.664614122 0.062516529 1 0.431395000 0.664614122 0.062516529 2 0.741100000 0.331280788 0.062516529 1 0.931395000 0.331280788 0.062516529 2 0.241100000 0.331280788 0.062516529 1 0.431395000 0.331280788 0.062516529 2 0.741100000 0.000000000 0.062516529 1 0.931395000 0.997947455 0.062516529 2 0.334791542 0.412319668 0.429889687 3 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_Monkhorst_Pack # k points 3 0 0 0.000 0 3 0 0.000 0 0 1 0.000 %endblock kgrid_Monkhorst_Pack MeshCutoff 250.0 Ry %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 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 %block GeometryConstraints position from 49 to 96 %endblock GeometryConstraints ################################################### # 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. ########################### WriteEigenvalues .true. WriteKpoints .true. COOP.Write .true. WriteCoorXmol .true. WriteCoorStep .true. WriteDenchar .true. DM.UseSaveDM .true. ################################ # Proprietes SaveRho .true. SaveDeltaRho .false. SaveTotalPotential .false. SaveElectrostaticPotential .true. SaveIonicCharge .false. SaveTotalCharge .false. SaveNeutralAtomPotential .false. WriteMullikenPop = 1 %block ProjectedDensityOfStates -15.00 10.00 0.01 2500 eV %endblock ProjectedDensityOfStates ************************** End of input data file ***************************** reinit: ----------------------------------------------------------------------- reinit: System Name: reinit: ----------------------------------------------------------------------- reinit: System Label: pos9 reinit: ----------------------------------------------------------------------- initatom: Reading input for the pseudopotentials and atomic orbitals ---------- Species number: 1 Label: Zn Atomic number: 30 Species number: 2 Label: O Atomic number: 8 Species number: 3 Label: Al Atomic number: 13 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: 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: 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 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 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 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. =============================================================================== 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: _________________________________________________________________________ =============================================================================== 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: _________________________________________________________________________ =============================================================================== 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 30 Zn # Species index, atomic number, species label 2 8 O # Species index, atomic number, species label 3 13 Al # Species index, atomic number, species label %endblock ChemicalSpeciesLabel %block PAO.Basis # Define Basis set 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 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 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: 19.47825 12.23787 21.26250 1 1 siesta: 9.65167 12.23787 21.26250 1 2 siesta: 19.47825 6.10004 21.26250 1 3 siesta: 9.65167 6.10004 21.26250 1 4 siesta: 19.47825 18.37570 21.26250 1 5 siesta: 9.65167 18.37570 21.26250 1 6 siesta: 13.39176 12.23787 21.26207 2 7 siesta: 3.56518 12.23787 21.26207 2 8 siesta: 13.39176 6.10004 21.26207 2 9 siesta: 3.56518 6.10004 21.26207 2 10 siesta: 13.39176 18.37570 21.26207 2 11 siesta: 3.56518 18.37570 21.26207 2 12 siesta: 4.73838 3.03112 19.49073 1 13 siesta: 8.47827 3.03112 19.49073 2 14 siesta: 14.56496 15.30679 19.49073 1 15 siesta: 18.30485 15.30679 19.49073 2 16 siesta: 4.73838 15.30679 19.49073 1 17 siesta: 8.47827 15.30679 19.49073 2 18 siesta: 14.56496 9.16895 19.49073 1 19 siesta: 18.30485 9.16895 19.49073 2 20 siesta: 4.73838 9.16895 19.49073 1 21 siesta: 8.47827 9.16895 19.49073 2 22 siesta: 14.56496 3.03112 19.49073 1 23 siesta: 18.30485 3.03112 19.49073 2 24 siesta: 9.65167 3.03112 15.94698 1 25 siesta: 19.47825 15.30679 15.94698 1 26 siesta: 9.65167 15.30679 15.94698 1 27 siesta: 19.47825 9.16895 15.94698 1 28 siesta: 9.65167 9.16895 15.94698 1 29 siesta: 19.47825 3.03112 15.94698 1 30 siesta: 3.56518 3.03112 15.94655 2 31 siesta: 13.39176 15.30679 15.94655 2 32 siesta: 3.56518 15.30679 15.94655 2 33 siesta: 13.39176 9.16895 15.94655 2 34 siesta: 3.56518 9.16895 15.94655 2 35 siesta: 13.39176 3.03112 15.94655 2 36 siesta: 4.73838 18.37570 14.17521 1 37 siesta: 8.47827 18.37570 14.17521 2 38 siesta: 14.56496 12.23787 14.17521 1 39 siesta: 18.30485 12.23787 14.17521 2 40 siesta: 4.73838 12.23787 14.17521 1 41 siesta: 8.47827 12.23787 14.17521 2 42 siesta: 14.56496 6.10004 14.17521 1 43 siesta: 18.30485 6.10004 14.17521 2 44 siesta: 4.73838 6.10004 14.17521 1 45 siesta: 8.47827 6.10004 14.17521 2 46 siesta: 14.56496 18.37570 14.17521 1 47 siesta: 18.30485 18.37570 14.17521 2 48 siesta: 9.65167 18.37570 10.63146 1 49 siesta: 19.47825 12.23787 10.63146 1 50 siesta: 9.65167 12.23787 10.63146 1 51 siesta: 19.47825 6.10004 10.63146 1 52 siesta: 9.65167 6.10004 10.63146 1 53 siesta: 19.47825 18.37570 10.63146 1 54 siesta: 3.56518 18.37570 10.63104 2 55 siesta: 13.39176 12.23787 10.63104 2 56 siesta: 3.56518 12.23787 10.63104 2 57 siesta: 13.39176 6.10004 10.63104 2 58 siesta: 3.56518 6.10004 10.63104 2 59 siesta: 13.39176 18.37570 10.63104 2 60 siesta: 4.73838 3.03112 8.85969 1 61 siesta: 8.47827 3.03112 8.85969 2 62 siesta: 14.56496 15.30679 8.85969 1 63 siesta: 18.30485 15.30679 8.85969 2 64 siesta: 4.73838 15.30679 8.85969 1 65 siesta: 8.47827 15.30679 8.85969 2 66 siesta: 14.56496 9.16895 8.85969 1 67 siesta: 18.30485 9.16895 8.85969 2 68 siesta: 4.73838 9.16895 8.85969 1 69 siesta: 8.47827 9.16895 8.85969 2 70 siesta: 14.56496 3.03112 8.85969 1 71 siesta: 18.30485 3.03112 8.85969 2 72 siesta: 9.65167 3.03112 5.31594 1 73 siesta: 19.47825 15.30679 5.31594 1 74 siesta: 9.65167 15.30679 5.31594 1 75 siesta: 19.47825 9.16895 5.31594 1 76 siesta: 9.65167 9.16895 5.31594 1 77 siesta: 19.47825 3.03112 5.31594 1 78 siesta: 3.56518 3.03112 5.31552 2 79 siesta: 13.39176 15.30679 5.31552 2 80 siesta: 3.56518 15.30679 5.31552 2 81 siesta: 13.39176 9.16895 5.31552 2 82 siesta: 3.56518 9.16895 5.31552 2 83 siesta: 13.39176 3.03112 5.31552 2 84 siesta: 4.73838 18.37570 3.54417 1 85 siesta: 8.47827 18.37570 3.54417 2 86 siesta: 14.56496 12.23787 3.54417 1 87 siesta: 18.30485 12.23787 3.54417 2 88 siesta: 4.73838 12.23787 3.54417 1 89 siesta: 8.47827 12.23787 3.54417 2 90 siesta: 14.56496 6.10004 3.54417 1 91 siesta: 18.30485 6.10004 3.54417 2 92 siesta: 4.73838 6.10004 3.54417 1 93 siesta: 8.47827 6.10004 3.54417 2 94 siesta: 14.56496 -0.00000 3.54417 1 95 siesta: 18.30485 18.37570 3.54417 2 96 siesta: 6.57971 7.59225 24.37122 3 97 siesta: System type = slab initatomlists: Number of atoms, orbitals, and projectors: 97 1357 1552 siesta: ******************** Simulation parameters **************************** siesta: siesta: The following are some of the parameters of the simulation. siesta: A complete list of the parameters used, including default values, siesta: can be found in file out.fdf siesta: redata: Non-Collinear-spin run = F redata: SpinPolarized (Up/Down) run = F redata: Number of spin components = 1 redata: Long output = F redata: Number of Atomic Species = 3 redata: Charge density info will appear in .RHO file redata: Write Mulliken Pop. = Atomic and Orbital charges redata: Mesh Cutoff = 250.0000 Ry redata: Net charge of the system = 0.0000 |e| redata: Max. number of SCF Iter = 300 redata: Performing Pulay mixing using = 10 iterations redata: Mix DM in first SCF step ? = F redata: Write Pulay info on disk? = F redata: Discard 1st Pulay DM after kick = F redata: New DM Mixing Weight = 0.0100 redata: New DM Occupancy tolerance = 0.000000000001 redata: No kicks to SCF redata: DM Mixing Weight for Kicks = 0.5000 redata: DM Tolerance for SCF = 0.000500 redata: Require Energy convergence for SCF = F redata: DM Energy tolerance for SCF = 0.000100 eV redata: Require Harris convergence for SCF = F redata: DM Harris energy tolerance for SCF = 0.000100 eV redata: Using Saved Data (generic) = F redata: Use continuation files for DM = T redata: Neglect nonoverlap interactions = F redata: Method of Calculation = Diagonalization redata: Divide and Conquer = F redata: Electronic Temperature = 0.0019 Ry redata: Fix the spin of the system = F redata: Dynamics option = CG coord. optimization redata: Variable cell = F redata: Use continuation files for CG = F redata: Max atomic displ per move = 0.1890 Bohr redata: Maximum number of CG moves = 1000 redata: Force tolerance = 0.0016 Ry/Bohr redata: *********************************************************************** Total number of electrons: 867.000000 Total ionic charge: 867.000000 Kpoints in: 6 . Kpoints trimmed: 5 siesta: k-point coordinates (Bohr**-1) and weights: siesta: 1 -0.106568 0.000000 -0.000000 0.222222 siesta: 2 0.000000 0.000000 0.000000 0.111111 siesta: 3 -0.106568 0.113742 0.000000 0.222222 siesta: 4 0.000000 0.113742 0.000000 0.222222 siesta: 5 0.106568 0.113742 0.000000 0.222222 siesta: k-grid: Number of k-points = 5 siesta: k-grid: Cutoff (effective) = 14.616 Ang siesta: k-grid: Supercell and displacements siesta: k-grid: 3 0 0 0.000 siesta: k-grid: 0 3 0 0.000 siesta: k-grid: 0 0 1 0.000 Naive supercell factors: 3 3 1 superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 * Maximum dynamic memory allocated = 3 MB siesta: ============================== Begin CG move = 0 ============================== outcoor: Atomic coordinates (fractional): 0.99110000 0.66461412 0.37505417 1 1 Zn 0.49110000 0.66461412 0.37505417 1 2 Zn 0.99110000 0.33128079 0.37505417 1 3 Zn 0.49110000 0.33128079 0.37505417 1 4 Zn 0.99110000 0.99794745 0.37505417 1 5 Zn 0.49110000 0.99794745 0.37505417 1 6 Zn 0.68140500 0.66461412 0.37504667 2 7 O 0.18140500 0.66461412 0.37504667 2 8 O 0.68140500 0.33128079 0.37504667 2 9 O 0.18140500 0.33128079 0.37504667 2 10 O 0.68140500 0.99794746 0.37504667 2 11 O 0.18140500 0.99794746 0.37504667 2 12 O 0.24110000 0.16461412 0.34380153 1 13 Zn 0.43139500 0.16461412 0.34380153 2 14 O 0.74110000 0.83128079 0.34380153 1 15 Zn 0.93139500 0.83128079 0.34380153 2 16 O 0.24110000 0.83128079 0.34380153 1 17 Zn 0.43139500 0.83128079 0.34380153 2 18 O 0.74110000 0.49794745 0.34380153 1 19 Zn 0.93139500 0.49794745 0.34380153 2 20 O 0.24110000 0.49794745 0.34380153 1 21 Zn 0.43139500 0.49794745 0.34380153 2 22 O 0.74110000 0.16461412 0.34380153 1 23 Zn 0.93139500 0.16461412 0.34380153 2 24 O 0.49110000 0.16461412 0.28129250 1 25 Zn 0.99110000 0.83128079 0.28129250 1 26 Zn 0.49110000 0.83128079 0.28129250 1 27 Zn 0.99110000 0.49794745 0.28129250 1 28 Zn 0.49110000 0.49794745 0.28129250 1 29 Zn 0.99110000 0.16461412 0.28129250 1 30 Zn 0.18140500 0.16461412 0.28128500 2 31 O 0.68140500 0.83128079 0.28128500 2 32 O 0.18140500 0.83128079 0.28128500 2 33 O 0.68140500 0.49794745 0.28128500 2 34 O 0.18140500 0.49794745 0.28128500 2 35 O 0.68140500 0.16461412 0.28128500 2 36 O 0.24110000 0.99794745 0.25003986 1 37 Zn 0.43139500 0.99794745 0.25003986 2 38 O 0.74110000 0.66461412 0.25003986 1 39 Zn 0.93139500 0.66461412 0.25003986 2 40 O 0.24110000 0.66461412 0.25003986 1 41 Zn 0.43139500 0.66461412 0.25003986 2 42 O 0.74110000 0.33128079 0.25003986 1 43 Zn 0.93139500 0.33128079 0.25003986 2 44 O 0.24110000 0.33128079 0.25003986 1 45 Zn 0.43139500 0.33128079 0.25003986 2 46 O 0.74110000 0.99794745 0.25003986 1 47 Zn 0.93139500 0.99794745 0.25003986 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.33479154 0.41231967 0.42988969 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 1 Initializing Density Matrix... InitMesh: MESH = 100 x 96 x 288 = 2764800 InitMesh: Mesh cutoff (required, used) = 250.000 254.709 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 = 698 MB stepf: Fermi-Dirac step function siesta: Program's energy decomposition (eV): siesta: Ebs = -9404.902683 siesta: Eions = 108323.122126 siesta: Ena = 8942.788263 siesta: Ekin = 89294.171617 siesta: Enl = -66750.886528 siesta: DEna = -0.002313 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -15381.238223 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -92302.581945 siesta: Etot = -92218.289310 siesta: FreeEng = -92218.289310 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92302.5819 -92218.2893 -92218.2893 1.8696 -4.2654 timer: Routine,Calls,Time,% = IterSCF 1 82.619 98.16 elaps: Routine,Calls,Wall,% = IterSCF 1 62.713 97.47 Dipole moment in unit cell = 0.0000 0.0000 33.2229 D Electric field for dipole correction = -0.000000 -0.000000 -0.016012 Ry/Bohr/e siesta: 2 -92848.4816 -92084.0640 -92084.0722 17.0888 2.1904 Dipole moment in unit cell = 0.0000 0.0000 2.0405 D Electric field for dipole correction = -0.000000 -0.000000 -0.000983 Ry/Bohr/e siesta: 3 -92254.0938 -92225.0614 -92225.1412 1.5851 -3.8258 Dipole moment in unit cell = 0.0000 0.0000 6.2819 D Electric field for dipole correction = -0.000000 -0.000000 -0.003028 Ry/Bohr/e siesta: 4 -92250.7681 -92208.4647 -92208.4778 0.9490 -3.0169 Dipole moment in unit cell = 0.0000 0.0000 4.9900 D Electric field for dipole correction = -0.000000 -0.000000 -0.002405 Ry/Bohr/e siesta: 5 -92245.6545 -92209.9880 -92210.0552 0.8988 -3.3279 Dipole moment in unit cell = 0.0000 0.0000 1.8119 D Electric field for dipole correction = -0.000000 -0.000000 -0.000873 Ry/Bohr/e siesta: 6 -92243.1501 -92209.4706 -92209.5398 0.8505 -3.2866 Dipole moment in unit cell = -0.0000 -0.0000 -1.3080 D Electric field for dipole correction = 0.000000 0.000000 0.000630 Ry/Bohr/e siesta: 7 -92238.9946 -92210.5947 -92210.6194 0.8460 -3.0521 Dipole moment in unit cell = -0.0000 -0.0000 -7.5381 D Electric field for dipole correction = 0.000000 0.000000 0.003633 Ry/Bohr/e siesta: 8 -92241.8945 -92208.7676 -92208.7844 0.9926 -3.1147 Dipole moment in unit cell = -0.0000 -0.0000 -6.8139 D Electric field for dipole correction = 0.000000 0.000000 0.003284 Ry/Bohr/e siesta: 9 -92241.1277 -92207.9981 -92208.0981 0.7301 -3.1956 Dipole moment in unit cell = -0.0000 -0.0000 -6.4646 D Electric field for dipole correction = 0.000000 0.000000 0.003116 Ry/Bohr/e siesta: 10 -92239.7207 -92207.2047 -92207.2971 0.6891 -3.3468 Dipole moment in unit cell = -0.0000 -0.0000 -14.7957 D Electric field for dipole correction = 0.000000 0.000000 0.007131 Ry/Bohr/e siesta: 11 -92249.1354 -92201.0888 -92201.1554 1.3561 -3.8193 Dipole moment in unit cell = -0.0000 -0.0000 -12.0236 D Electric field for dipole correction = 0.000000 0.000000 0.005795 Ry/Bohr/e siesta: 12 -92242.3745 -92199.6970 -92199.7609 1.2669 -4.1774 Dipole moment in unit cell = -0.0000 -0.0000 -9.1187 D Electric field for dipole correction = 0.000000 0.000000 0.004395 Ry/Bohr/e siesta: 13 -92239.0825 -92198.4605 -92198.5161 1.2870 -3.9811 Dipole moment in unit cell = -0.0000 -0.0000 -5.2756 D Electric field for dipole correction = 0.000000 0.000000 0.002543 Ry/Bohr/e siesta: 14 -92236.5042 -92197.4464 -92197.4570 0.8193 -4.1041 Dipole moment in unit cell = -0.0000 -0.0000 -2.6862 D Electric field for dipole correction = 0.000000 0.000000 0.001295 Ry/Bohr/e siesta: 15 -92235.2865 -92197.2475 -92197.2598 0.5196 -4.1640 Dipole moment in unit cell = -0.0000 -0.0000 -0.7230 D Electric field for dipole correction = 0.000000 0.000000 0.000348 Ry/Bohr/e siesta: 16 -92234.5482 -92196.9020 -92196.9105 0.4119 -4.2044 Dipole moment in unit cell = -0.0000 -0.0000 -0.2879 D Electric field for dipole correction = 0.000000 0.000000 0.000139 Ry/Bohr/e siesta: 17 -92234.0858 -92197.1180 -92197.1261 0.4058 -4.1938 Dipole moment in unit cell = 0.0000 0.0000 1.0767 D Electric field for dipole correction = -0.000000 -0.000000 -0.000519 Ry/Bohr/e siesta: 18 -92229.0898 -92202.1009 -92202.1091 0.3052 -3.7077 Dipole moment in unit cell = -0.0000 -0.0000 -0.6503 D Electric field for dipole correction = 0.000000 0.000000 0.000313 Ry/Bohr/e siesta: 19 -92228.5097 -92204.6518 -92204.6605 0.2819 -3.6027 Dipole moment in unit cell = -0.0000 -0.0000 -0.4416 D Electric field for dipole correction = 0.000000 0.000000 0.000213 Ry/Bohr/e siesta: 20 -92228.4141 -92205.0760 -92205.0848 0.2814 -3.6051 Dipole moment in unit cell = 0.0000 0.0000 0.3139 D Electric field for dipole correction = -0.000000 -0.000000 -0.000151 Ry/Bohr/e siesta: 21 -92228.1733 -92208.7197 -92208.7286 0.2540 -3.6042 Dipole moment in unit cell = 0.0000 0.0000 0.3106 D Electric field for dipole correction = -0.000000 -0.000000 -0.000150 Ry/Bohr/e siesta: 22 -92228.1052 -92210.2541 -92210.2635 0.2370 -3.5844 Dipole moment in unit cell = 0.0000 0.0000 1.4299 D Electric field for dipole correction = -0.000000 -0.000000 -0.000689 Ry/Bohr/e siesta: 23 -92227.5635 -92215.5239 -92215.5335 0.1486 -3.6802 Dipole moment in unit cell = 0.0000 0.0000 1.3984 D Electric field for dipole correction = -0.000000 -0.000000 -0.000674 Ry/Bohr/e siesta: 24 -92227.5456 -92216.4162 -92216.4442 0.1346 -3.6751 Dipole moment in unit cell = 0.0000 0.0000 0.9714 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: 25 -92227.5940 -92219.7296 -92219.7577 0.1025 -3.6367 Dipole moment in unit cell = -0.0000 -0.0000 -0.1935 D Electric field for dipole correction = 0.000000 0.000000 0.000093 Ry/Bohr/e siesta: 26 -92227.6135 -92221.0290 -92221.0579 0.0896 -3.4639 Dipole moment in unit cell = -0.0000 -0.0000 -0.1862 D Electric field for dipole correction = 0.000000 0.000000 0.000090 Ry/Bohr/e siesta: 27 -92227.5811 -92223.4967 -92223.5131 0.0877 -3.4468 Dipole moment in unit cell = 0.0000 0.0000 0.9662 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: 28 -92227.4785 -92225.0835 -92225.0957 0.0478 -3.5370 Dipole moment in unit cell = 0.0000 0.0000 0.8934 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: 29 -92227.4940 -92225.0754 -92225.0958 0.0577 -3.5260 Dipole moment in unit cell = 0.0000 0.0000 1.0410 D Electric field for dipole correction = -0.000000 -0.000000 -0.000502 Ry/Bohr/e siesta: 30 -92227.4491 -92225.5310 -92225.5491 0.0296 -3.5552 Dipole moment in unit cell = 0.0000 0.0000 1.1541 D Electric field for dipole correction = -0.000000 -0.000000 -0.000556 Ry/Bohr/e siesta: 31 -92227.4428 -92226.8342 -92226.8590 0.0329 -3.5799 Dipole moment in unit cell = 0.0000 0.0000 1.0119 D Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e siesta: 32 -92227.4459 -92226.7333 -92226.7609 0.0314 -3.5582 Dipole moment in unit cell = 0.0000 0.0000 0.8013 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 33 -92227.4571 -92226.5060 -92226.5332 0.0212 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 0.7621 D Electric field for dipole correction = -0.000000 -0.000000 -0.000367 Ry/Bohr/e siesta: 34 -92227.4603 -92226.5311 -92226.5554 0.0234 -3.5142 Dipole moment in unit cell = 0.0000 0.0000 0.9184 D Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e siesta: 35 -92227.4571 -92226.0078 -92226.0317 0.0258 -3.5316 Dipole moment in unit cell = 0.0000 0.0000 0.7571 D Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e siesta: 36 -92227.4609 -92226.4893 -92226.5135 0.0252 -3.5119 Dipole moment in unit cell = 0.0000 0.0000 1.2138 D Electric field for dipole correction = -0.000000 -0.000000 -0.000585 Ry/Bohr/e siesta: 37 -92227.4440 -92227.0779 -92227.1015 0.0329 -3.5497 Dipole moment in unit cell = 0.0000 0.0000 1.4052 D Electric field for dipole correction = -0.000000 -0.000000 -0.000677 Ry/Bohr/e siesta: 38 -92227.4326 -92227.6537 -92227.6775 0.0307 -3.5641 Dipole moment in unit cell = 0.0000 0.0000 1.3049 D Electric field for dipole correction = -0.000000 -0.000000 -0.000629 Ry/Bohr/e siesta: 39 -92227.4297 -92227.5457 -92227.5704 0.0167 -3.5566 Dipole moment in unit cell = 0.0000 0.0000 1.2660 D Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e siesta: 40 -92227.4323 -92227.7448 -92227.7705 0.0206 -3.5454 Dipole moment in unit cell = 0.0000 0.0000 1.2209 D Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e siesta: 41 -92227.4335 -92227.8015 -92227.8264 0.0216 -3.5394 Dipole moment in unit cell = 0.0000 0.0000 1.2863 D Electric field for dipole correction = -0.000000 -0.000000 -0.000620 Ry/Bohr/e siesta: 42 -92227.4292 -92227.6920 -92227.7168 0.0134 -3.5562 Dipole moment in unit cell = 0.0000 0.0000 1.3072 D Electric field for dipole correction = -0.000000 -0.000000 -0.000630 Ry/Bohr/e siesta: 43 -92227.4279 -92227.6830 -92227.7083 0.0108 -3.5622 Dipole moment in unit cell = 0.0000 0.0000 1.3173 D Electric field for dipole correction = -0.000000 -0.000000 -0.000635 Ry/Bohr/e siesta: 44 -92227.4277 -92227.6762 -92227.7019 0.0107 -3.5637 Dipole moment in unit cell = 0.0000 0.0000 1.4089 D Electric field for dipole correction = -0.000000 -0.000000 -0.000679 Ry/Bohr/e siesta: 45 -92227.4263 -92227.6046 -92227.6303 0.0063 -3.5735 Dipole moment in unit cell = 0.0000 0.0000 1.4178 D Electric field for dipole correction = -0.000000 -0.000000 -0.000683 Ry/Bohr/e siesta: 46 -92227.4259 -92227.5919 -92227.6179 0.0055 -3.5753 Dipole moment in unit cell = 0.0000 0.0000 1.4283 D Electric field for dipole correction = -0.000000 -0.000000 -0.000688 Ry/Bohr/e siesta: 47 -92227.4255 -92227.5244 -92227.5505 0.0046 -3.5764 Dipole moment in unit cell = 0.0000 0.0000 1.4215 D Electric field for dipole correction = -0.000000 -0.000000 -0.000685 Ry/Bohr/e siesta: 48 -92227.4256 -92227.5026 -92227.5288 0.0048 -3.5756 Dipole moment in unit cell = 0.0000 0.0000 1.4274 D Electric field for dipole correction = -0.000000 -0.000000 -0.000688 Ry/Bohr/e siesta: 49 -92227.4251 -92227.5477 -92227.5738 0.0055 -3.5768 Dipole moment in unit cell = 0.0000 0.0000 1.4279 D Electric field for dipole correction = -0.000000 -0.000000 -0.000688 Ry/Bohr/e siesta: 50 -92227.4251 -92227.5589 -92227.5851 0.0056 -3.5766 Dipole moment in unit cell = 0.0000 0.0000 1.4418 D Electric field for dipole correction = -0.000000 -0.000000 -0.000695 Ry/Bohr/e siesta: 51 -92227.4249 -92227.6189 -92227.6451 0.0066 -3.5777 Dipole moment in unit cell = 0.0000 0.0000 1.4355 D Electric field for dipole correction = -0.000000 -0.000000 -0.000692 Ry/Bohr/e siesta: 52 -92227.4249 -92227.6384 -92227.6646 0.0069 -3.5765 Dipole moment in unit cell = 0.0000 0.0000 1.4363 D Electric field for dipole correction = -0.000000 -0.000000 -0.000692 Ry/Bohr/e siesta: 53 -92227.4249 -92227.6551 -92227.6813 0.0066 -3.5764 Dipole moment in unit cell = 0.0000 0.0000 1.4521 D Electric field for dipole correction = -0.000000 -0.000000 -0.000700 Ry/Bohr/e siesta: 54 -92227.4246 -92227.6510 -92227.6773 0.0062 -3.5785 Dipole moment in unit cell = 0.0000 0.0000 1.5025 D Electric field for dipole correction = -0.000000 -0.000000 -0.000724 Ry/Bohr/e siesta: 55 -92227.4242 -92227.5903 -92227.6166 0.0046 -3.5846 Dipole moment in unit cell = 0.0000 0.0000 1.5108 D Electric field for dipole correction = -0.000000 -0.000000 -0.000728 Ry/Bohr/e siesta: 56 -92227.4240 -92227.5791 -92227.6055 0.0038 -3.5862 Dipole moment in unit cell = 0.0000 0.0000 1.5184 D Electric field for dipole correction = -0.000000 -0.000000 -0.000732 Ry/Bohr/e siesta: 57 -92227.4237 -92227.5740 -92227.6005 0.0027 -3.5884 Dipole moment in unit cell = 0.0000 0.0000 1.5200 D Electric field for dipole correction = -0.000000 -0.000000 -0.000733 Ry/Bohr/e siesta: 58 -92227.4238 -92227.7040 -92227.7306 0.0038 -3.5894 Dipole moment in unit cell = 0.0000 0.0000 1.5254 D Electric field for dipole correction = -0.000000 -0.000000 -0.000735 Ry/Bohr/e siesta: 59 -92227.4241 -92227.6815 -92227.7081 0.0031 -3.5894 Dipole moment in unit cell = 0.0000 0.0000 1.5167 D Electric field for dipole correction = -0.000000 -0.000000 -0.000731 Ry/Bohr/e siesta: 60 -92227.4241 -92227.6780 -92227.7047 0.0029 -3.5881 Dipole moment in unit cell = 0.0000 0.0000 1.5291 D Electric field for dipole correction = -0.000000 -0.000000 -0.000737 Ry/Bohr/e siesta: 61 -92227.4235 -92227.6504 -92227.6769 0.0023 -3.5877 Dipole moment in unit cell = 0.0000 0.0000 1.5355 D Electric field for dipole correction = -0.000000 -0.000000 -0.000740 Ry/Bohr/e siesta: 62 -92227.4234 -92227.6561 -92227.6826 0.0024 -3.5884 Dipole moment in unit cell = 0.0000 0.0000 1.5485 D Electric field for dipole correction = -0.000000 -0.000000 -0.000746 Ry/Bohr/e siesta: 63 -92227.4229 -92227.4588 -92227.4853 0.0008 -3.5920 Dipole moment in unit cell = 0.0000 0.0000 1.5502 D Electric field for dipole correction = -0.000000 -0.000000 -0.000747 Ry/Bohr/e siesta: 64 -92227.4229 -92227.4555 -92227.4823 0.0009 -3.5921 Dipole moment in unit cell = 0.0000 0.0000 1.5539 D Electric field for dipole correction = -0.000000 -0.000000 -0.000749 Ry/Bohr/e siesta: 65 -92227.4229 -92227.4449 -92227.4716 0.0010 -3.5930 Dipole moment in unit cell = 0.0000 0.0000 1.5595 D Electric field for dipole correction = -0.000000 -0.000000 -0.000752 Ry/Bohr/e siesta: 66 -92227.4229 -92227.4431 -92227.4698 0.0008 -3.5937 Dipole moment in unit cell = 0.0000 0.0000 1.5640 D Electric field for dipole correction = -0.000000 -0.000000 -0.000754 Ry/Bohr/e siesta: 67 -92227.4228 -92227.4403 -92227.4670 0.0007 -3.5944 Dipole moment in unit cell = 0.0000 0.0000 1.5673 D Electric field for dipole correction = -0.000000 -0.000000 -0.000755 Ry/Bohr/e siesta: 68 -92227.4228 -92227.4480 -92227.4748 0.0005 -3.5953 Dipole moment in unit cell = 0.0000 0.0000 1.5694 D Electric field for dipole correction = -0.000000 -0.000000 -0.000756 Ry/Bohr/e siesta: 69 -92227.4227 -92227.4489 -92227.4757 0.0005 -3.5956 Dipole moment in unit cell = 0.0000 0.0000 1.5723 D Electric field for dipole correction = -0.000000 -0.000000 -0.000758 Ry/Bohr/e siesta: 70 -92227.4227 -92227.4249 -92227.4517 0.0003 -3.5963 Dipole moment in unit cell = 0.0000 0.0000 1.5721 D Electric field for dipole correction = -0.000000 -0.000000 -0.000758 Ry/Bohr/e siesta: E_KS(eV) = -92227.4252 siesta: E_KS - E_eggbox = -92227.4252 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 7.849745 -9.046008 0.701573 ---------------------------------------- Max 2.251676 Res 0.488743 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.251676 constrained Stress-tensor-Voigt (kbar): -26.28 -38.25 -34.68 0.55 0.06 2.17 (Free)E + p*V (eV/cell) -92164.7041 Target enthalpy (eV/cell) -92227.4520 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.220 0.495 0.187 1.980 1.977 1.976 1.984 1.974 0.007 0.005 0.002 0.003 0.008 0.228 0.166 0.227 2 11.246 0.487 0.200 1.978 1.972 1.975 1.980 1.972 0.009 0.006 0.003 0.005 0.009 0.229 0.183 0.238 3 11.204 0.487 0.191 1.980 1.977 1.976 1.984 1.975 0.008 0.005 0.002 0.003 0.008 0.231 0.156 0.222 4 11.344 0.415 0.294 1.973 1.962 1.966 1.960 1.962 0.011 0.008 0.007 0.008 0.010 0.226 0.277 0.264 5 11.227 0.497 0.187 1.981 1.977 1.976 1.984 1.974 0.007 0.004 0.002 0.003 0.008 0.227 0.170 0.230 6 11.230 0.504 0.183 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.226 0.171 0.230 13 11.173 0.322 0.244 1.979 1.975 1.976 1.979 1.973 0.004 0.006 0.006 0.004 0.005 0.236 0.242 0.223 15 11.191 0.338 0.235 1.980 1.975 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.247 0.246 0.217 17 11.183 0.331 0.238 1.980 1.974 1.976 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.242 0.244 0.220 19 11.192 0.336 0.237 1.980 1.975 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.246 0.217 21 11.165 0.269 0.292 1.979 1.975 1.969 1.975 1.973 0.005 0.006 0.006 0.005 0.006 0.241 0.241 0.225 23 11.191 0.338 0.237 1.980 1.974 1.977 1.979 1.972 0.004 0.005 0.006 0.004 0.005 0.248 0.246 0.216 25 11.156 0.303 0.258 1.980 1.974 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.231 0.226 0.230 26 11.155 0.302 0.257 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.226 0.230 27 11.154 0.301 0.257 1.980 1.974 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.231 28 11.156 0.302 0.257 1.980 1.974 1.975 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.229 29 11.153 0.300 0.260 1.980 1.974 1.973 1.978 1.974 0.005 0.006 0.006 0.005 0.006 0.233 0.221 0.231 30 11.157 0.303 0.257 1.980 1.974 1.975 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.234 0.226 0.229 37 11.155 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.231 0.231 0.227 39 11.157 0.300 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.234 0.232 0.226 41 11.156 0.298 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 43 11.157 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.234 0.231 0.226 45 11.157 0.297 0.258 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.228 47 11.158 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.234 0.231 0.226 49 11.158 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.235 0.230 0.226 50 11.157 0.299 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 51 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.226 52 11.157 0.299 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 53 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.230 0.226 54 11.158 0.299 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.235 0.230 0.226 61 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 63 11.152 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 65 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 67 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 69 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 71 11.151 0.298 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.231 0.226 0.230 73 11.190 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.218 74 11.190 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.218 75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 77 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 78 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 85 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 87 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 89 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 91 11.206 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 93 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 95 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.774 1.865 -0.037 1.717 1.869 1.641 -0.084 -0.139 -0.084 0.007 0.005 0.005 0.005 0.005 8 6.764 1.868 -0.038 1.700 1.854 1.652 -0.082 -0.132 -0.084 0.007 0.005 0.005 0.005 0.005 9 6.768 1.863 -0.036 1.709 1.849 1.659 -0.083 -0.135 -0.086 0.006 0.005 0.005 0.005 0.005 10 6.737 1.855 -0.035 1.740 1.747 1.659 -0.091 -0.090 -0.077 0.008 0.004 0.005 0.006 0.006 11 6.777 1.864 -0.037 1.713 1.877 1.643 -0.084 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 12 6.779 1.864 -0.038 1.704 1.883 1.650 -0.084 -0.142 -0.085 0.007 0.005 0.005 0.005 0.005 14 6.824 1.867 -0.050 1.753 1.732 1.801 -0.104 -0.103 -0.110 0.009 0.007 0.007 0.009 0.006 16 6.831 1.871 -0.051 1.759 1.720 1.815 -0.106 -0.100 -0.113 0.009 0.007 0.006 0.009 0.007 18 6.830 1.869 -0.051 1.761 1.723 1.810 -0.106 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 20 6.829 1.871 -0.051 1.758 1.717 1.816 -0.105 -0.100 -0.114 0.009 0.007 0.006 0.009 0.006 22 6.809 1.872 -0.052 1.759 1.714 1.794 -0.106 -0.102 -0.109 0.009 0.007 0.007 0.009 0.007 24 6.829 1.871 -0.052 1.757 1.718 1.816 -0.105 -0.100 -0.114 0.009 0.007 0.006 0.009 0.006 31 6.845 1.856 -0.046 1.774 1.775 1.776 -0.108 -0.110 -0.109 0.008 0.007 0.007 0.008 0.006 32 6.844 1.857 -0.047 1.771 1.782 1.771 -0.107 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 33 6.844 1.857 -0.047 1.771 1.779 1.774 -0.107 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 34 6.843 1.858 -0.047 1.773 1.782 1.768 -0.107 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 35 6.844 1.855 -0.046 1.776 1.773 1.776 -0.108 -0.108 -0.110 0.008 0.007 0.007 0.008 0.006 36 6.843 1.858 -0.047 1.771 1.781 1.771 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.844 1.855 -0.045 1.769 1.772 1.781 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 40 6.844 1.855 -0.045 1.768 1.771 1.784 -0.107 -0.108 -0.110 0.008 0.007 0.007 0.009 0.006 42 6.844 1.855 -0.045 1.770 1.771 1.782 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 44 6.844 1.855 -0.045 1.768 1.770 1.784 -0.106 -0.108 -0.110 0.008 0.007 0.007 0.009 0.006 46 6.844 1.855 -0.045 1.769 1.773 1.781 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 48 6.844 1.855 -0.045 1.768 1.771 1.784 -0.107 -0.108 -0.110 0.008 0.007 0.007 0.009 0.006 55 6.845 1.855 -0.045 1.772 1.769 1.784 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 56 6.845 1.855 -0.045 1.771 1.770 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 57 6.845 1.855 -0.045 1.772 1.769 1.784 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 58 6.845 1.855 -0.045 1.771 1.770 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.845 1.855 -0.045 1.772 1.769 1.784 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 60 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 62 6.844 1.857 -0.047 1.770 1.783 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.844 1.857 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.857 -0.047 1.770 1.783 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.844 1.857 -0.047 1.770 1.783 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.844 1.857 -0.047 1.770 1.783 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.868 -0.050 1.762 1.722 1.813 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.835 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.869 -0.051 1.764 1.723 1.817 -0.107 -0.102 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.713 1.877 1.643 -0.084 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.854 1.689 0.007 0.258 0.317 0.310 0.009 0.035 0.045 0.034 0.036 0.042 0.046 0.025 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 794 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.99269198 0.66457740 0.37479869 1 1 Zn 0.49349332 0.66465758 0.37488379 1 2 Zn 0.99160286 0.33101411 0.37475278 1 3 Zn 0.49463143 0.32990099 0.37511107 1 4 Zn 0.99302274 0.99759706 0.37482032 1 5 Zn 0.49330453 0.99788396 0.37485037 1 6 Zn 0.68056650 0.66449124 0.37521480 2 7 O 0.18088751 0.66382750 0.37539900 2 8 O 0.68101264 0.33121220 0.37508028 2 9 O 0.18198882 0.33201597 0.37604915 2 10 O 0.68069666 0.99780590 0.37521163 2 11 O 0.18057958 0.99809164 0.37525314 2 12 O 0.24070152 0.16316735 0.34407470 1 13 Zn 0.43121726 0.16429644 0.34411023 2 14 O 0.73987378 0.83114150 0.34431818 1 15 Zn 0.93170129 0.83105565 0.34435391 2 16 O 0.24026676 0.83139743 0.34422304 1 17 Zn 0.43133213 0.83104110 0.34432901 2 18 O 0.73980093 0.49759875 0.34433225 1 19 Zn 0.93198056 0.49767414 0.34439461 2 20 O 0.24019842 0.49887571 0.34369878 1 21 Zn 0.43096876 0.49837875 0.34410185 2 22 O 0.73974139 0.16444818 0.34433429 1 23 Zn 0.93197022 0.16482673 0.34438545 2 24 O 0.49160176 0.16433551 0.28118141 1 25 Zn 0.99149301 0.83108679 0.28112642 1 26 Zn 0.49161696 0.83110828 0.28114794 1 27 Zn 0.99139185 0.49776961 0.28107577 1 28 Zn 0.49168214 0.49772681 0.28106748 1 29 Zn 0.99142449 0.16432164 0.28109039 1 30 Zn 0.18147517 0.16474742 0.28126549 2 31 O 0.68151923 0.83114945 0.28112581 2 32 O 0.18149802 0.83110144 0.28119042 2 33 O 0.68146529 0.49786649 0.28113849 2 34 O 0.18154203 0.49769799 0.28131399 2 35 O 0.68155124 0.16452344 0.28111951 2 36 O 0.24119576 0.99766057 0.25004390 1 37 Zn 0.43150068 0.99782089 0.25015700 2 38 O 0.74104248 0.66442932 0.25007000 1 39 Zn 0.93163793 0.66446537 0.25019248 2 40 O 0.24117316 0.66451794 0.25002655 1 41 Zn 0.43150481 0.66446384 0.25018364 2 42 O 0.74103356 0.33102228 0.25007730 1 43 Zn 0.93165930 0.33120798 0.25019531 2 44 O 0.24120132 0.33101071 0.24999831 1 45 Zn 0.43148917 0.33125990 0.25018266 2 46 O 0.74103709 0.99773556 0.25007802 1 47 Zn 0.93163741 0.99787108 0.25018744 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.33221611 0.41225738 0.42971760 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 0.0769 D Electric field for dipole correction = -0.000000 -0.000000 -0.000037 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92228.1716 -92227.9749 -92228.0017 0.0735 -3.4269 Dipole moment in unit cell = 0.0000 0.0000 25.8829 D Electric field for dipole correction = -0.000000 -0.000000 -0.012475 Ry/Bohr/e siesta: 2 -92322.7754 -92224.6593 -92224.6691 2.4724 -1.8653 Dipole moment in unit cell = 0.0000 0.0000 0.4520 D Electric field for dipole correction = -0.000000 -0.000000 -0.000218 Ry/Bohr/e siesta: 3 -92228.0997 -92227.9667 -92228.0596 0.0598 -3.4331 Dipole moment in unit cell = 0.0000 0.0000 1.1985 D Electric field for dipole correction = -0.000000 -0.000000 -0.000578 Ry/Bohr/e siesta: 4 -92228.0178 -92227.9481 -92227.9605 0.0265 -3.5161 Dipole moment in unit cell = 0.0000 0.0000 1.3598 D Electric field for dipole correction = -0.000000 -0.000000 -0.000655 Ry/Bohr/e siesta: 5 -92228.0104 -92227.9437 -92227.9670 0.0249 -3.5410 Dipole moment in unit cell = 0.0000 0.0000 1.8515 D Electric field for dipole correction = -0.000000 -0.000000 -0.000892 Ry/Bohr/e siesta: 6 -92228.0030 -92227.9281 -92227.9531 0.0212 -3.6184 Dipole moment in unit cell = 0.0000 0.0000 1.7738 D Electric field for dipole correction = -0.000000 -0.000000 -0.000855 Ry/Bohr/e siesta: 7 -92227.9966 -92227.9264 -92227.9546 0.0135 -3.5705 Dipole moment in unit cell = 0.0000 0.0000 1.4801 D Electric field for dipole correction = -0.000000 -0.000000 -0.000713 Ry/Bohr/e siesta: 8 -92228.0007 -92227.9350 -92227.9616 0.0138 -3.5136 Dipole moment in unit cell = 0.0000 0.0000 1.4855 D Electric field for dipole correction = -0.000000 -0.000000 -0.000716 Ry/Bohr/e siesta: 9 -92227.9991 -92227.9392 -92227.9628 0.0130 -3.5176 Dipole moment in unit cell = 0.0000 0.0000 1.5632 D Electric field for dipole correction = -0.000000 -0.000000 -0.000753 Ry/Bohr/e siesta: 10 -92227.9964 -92227.9684 -92227.9922 0.0041 -3.5433 Dipole moment in unit cell = 0.0000 0.0000 1.5874 D Electric field for dipole correction = -0.000000 -0.000000 -0.000765 Ry/Bohr/e siesta: 11 -92227.9951 -92227.9753 -92228.0003 0.0030 -3.5519 Dipole moment in unit cell = 0.0000 0.0000 1.5430 D Electric field for dipole correction = -0.000000 -0.000000 -0.000744 Ry/Bohr/e siesta: 12 -92227.9948 -92227.9871 -92228.0127 0.0014 -3.5458 Dipole moment in unit cell = 0.0000 0.0000 1.5522 D Electric field for dipole correction = -0.000000 -0.000000 -0.000748 Ry/Bohr/e siesta: 13 -92227.9947 -92227.9879 -92228.0133 0.0012 -3.5464 Dipole moment in unit cell = 0.0000 0.0000 1.5620 D Electric field for dipole correction = -0.000000 -0.000000 -0.000753 Ry/Bohr/e siesta: 14 -92227.9948 -92227.9887 -92228.0141 0.0006 -3.5452 Dipole moment in unit cell = 0.0000 0.0000 1.5627 D Electric field for dipole correction = -0.000000 -0.000000 -0.000753 Ry/Bohr/e siesta: 15 -92227.9947 -92227.9908 -92228.0160 0.0004 -3.5448 Dipole moment in unit cell = 0.0000 0.0000 1.5565 D Electric field for dipole correction = -0.000000 -0.000000 -0.000750 Ry/Bohr/e siesta: E_KS(eV) = -92227.9917 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 7.647485 -9.038731 0.999449 ---------------------------------------- Max 1.767152 Res 0.450927 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.767152 constrained Stress-tensor-Voigt (kbar): -27.62 -39.04 -33.08 0.45 0.05 2.01 (Free)E + p*V (eV/cell) -92164.9345 Target enthalpy (eV/cell) -92228.0169 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.213 0.483 0.193 1.980 1.977 1.975 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.229 0.168 0.228 2 11.238 0.473 0.206 1.978 1.973 1.974 1.979 1.971 0.009 0.006 0.003 0.004 0.009 0.231 0.183 0.238 3 11.199 0.479 0.194 1.979 1.977 1.976 1.984 1.974 0.008 0.005 0.002 0.003 0.008 0.233 0.156 0.221 4 11.338 0.419 0.289 1.974 1.964 1.967 1.961 1.962 0.010 0.008 0.006 0.008 0.010 0.227 0.272 0.261 5 11.219 0.484 0.193 1.981 1.977 1.975 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.228 0.172 0.230 6 11.226 0.494 0.189 1.981 1.977 1.975 1.984 1.972 0.007 0.004 0.002 0.003 0.008 0.227 0.173 0.230 13 11.175 0.328 0.240 1.980 1.975 1.976 1.980 1.973 0.004 0.006 0.006 0.005 0.005 0.234 0.241 0.223 15 11.192 0.341 0.233 1.980 1.975 1.977 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.246 0.245 0.218 17 11.186 0.338 0.235 1.980 1.974 1.977 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.240 0.243 0.220 19 11.192 0.339 0.236 1.980 1.975 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.247 0.245 0.217 21 11.165 0.271 0.291 1.979 1.975 1.969 1.975 1.973 0.005 0.006 0.006 0.005 0.006 0.240 0.240 0.226 23 11.192 0.340 0.236 1.980 1.974 1.977 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.247 0.245 0.216 25 11.159 0.307 0.256 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.230 26 11.158 0.306 0.255 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.226 0.230 27 11.157 0.306 0.255 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.230 28 11.158 0.306 0.256 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.229 29 11.156 0.303 0.259 1.980 1.974 1.974 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.222 0.231 30 11.160 0.307 0.256 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.229 37 11.156 0.301 0.256 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.231 0.232 0.227 39 11.157 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.226 41 11.156 0.299 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 43 11.157 0.301 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.225 45 11.155 0.297 0.258 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 47 11.157 0.300 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.226 49 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.235 0.230 0.226 50 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.226 51 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.227 52 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.226 53 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.227 54 11.159 0.301 0.257 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.230 0.226 61 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 63 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 65 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 67 11.152 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 69 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 71 11.151 0.299 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.226 0.230 73 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.218 74 11.190 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.218 75 11.191 0.337 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 78 11.192 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.219 85 11.205 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 87 11.205 0.474 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 89 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 91 11.206 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 93 11.205 0.473 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.169 0.229 95 11.206 0.474 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.783 1.863 -0.038 1.717 1.871 1.650 -0.085 -0.139 -0.084 0.007 0.005 0.005 0.005 0.006 8 6.770 1.868 -0.039 1.703 1.853 1.657 -0.084 -0.132 -0.084 0.007 0.005 0.005 0.005 0.005 9 6.779 1.862 -0.037 1.711 1.852 1.668 -0.084 -0.135 -0.086 0.007 0.005 0.005 0.006 0.005 10 6.733 1.853 -0.033 1.741 1.743 1.658 -0.092 -0.088 -0.076 0.008 0.004 0.005 0.006 0.006 11 6.785 1.863 -0.038 1.714 1.878 1.651 -0.085 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 12 6.787 1.863 -0.039 1.706 1.883 1.658 -0.085 -0.142 -0.085 0.007 0.005 0.005 0.005 0.005 14 6.821 1.868 -0.049 1.752 1.731 1.799 -0.103 -0.103 -0.110 0.009 0.007 0.006 0.009 0.006 16 6.828 1.870 -0.051 1.754 1.721 1.814 -0.104 -0.100 -0.114 0.009 0.007 0.006 0.009 0.007 18 6.827 1.869 -0.050 1.758 1.724 1.807 -0.105 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 20 6.826 1.871 -0.051 1.752 1.718 1.816 -0.103 -0.100 -0.115 0.009 0.007 0.006 0.009 0.006 22 6.801 1.872 -0.050 1.755 1.711 1.789 -0.104 -0.101 -0.108 0.009 0.007 0.007 0.009 0.007 24 6.826 1.871 -0.051 1.751 1.719 1.815 -0.102 -0.100 -0.114 0.009 0.007 0.006 0.009 0.006 31 6.844 1.857 -0.046 1.774 1.774 1.775 -0.108 -0.110 -0.109 0.008 0.007 0.007 0.008 0.006 32 6.843 1.857 -0.047 1.771 1.782 1.770 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 33 6.843 1.857 -0.047 1.771 1.779 1.774 -0.107 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 34 6.843 1.858 -0.047 1.772 1.782 1.767 -0.106 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 35 6.845 1.856 -0.046 1.778 1.771 1.777 -0.109 -0.108 -0.110 0.008 0.007 0.007 0.008 0.006 36 6.843 1.858 -0.047 1.770 1.781 1.770 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.844 1.856 -0.046 1.769 1.773 1.781 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 40 6.844 1.855 -0.045 1.767 1.771 1.785 -0.106 -0.108 -0.111 0.009 0.007 0.007 0.009 0.006 42 6.844 1.855 -0.046 1.769 1.772 1.782 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 44 6.844 1.855 -0.045 1.767 1.771 1.785 -0.106 -0.108 -0.111 0.009 0.007 0.007 0.009 0.006 46 6.844 1.855 -0.045 1.768 1.774 1.781 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 48 6.844 1.855 -0.045 1.767 1.771 1.785 -0.106 -0.108 -0.111 0.009 0.007 0.007 0.009 0.006 55 6.845 1.855 -0.045 1.772 1.769 1.784 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 56 6.845 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.845 1.855 -0.045 1.772 1.769 1.784 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 58 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.845 1.855 -0.045 1.772 1.769 1.784 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 60 6.845 1.855 -0.045 1.771 1.770 1.783 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 62 6.844 1.857 -0.047 1.770 1.783 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.857 -0.047 1.769 1.783 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.844 1.857 -0.047 1.770 1.783 1.771 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.868 -0.050 1.762 1.721 1.813 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.869 -0.052 1.764 1.723 1.817 -0.107 -0.102 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.713 1.877 1.643 -0.084 -0.141 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.846 1.691 0.007 0.244 0.322 0.311 0.008 0.032 0.044 0.035 0.036 0.043 0.047 0.026 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 862 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.99523915 0.66451865 0.37438991 1 1 Zn 0.49732264 0.66472711 0.37461118 1 2 Zn 0.99240744 0.33058743 0.37427056 1 3 Zn 0.50028171 0.32769330 0.37520211 1 4 Zn 0.99609912 0.99703642 0.37444616 1 5 Zn 0.49683177 0.99778236 0.37452430 1 6 Zn 0.67922490 0.66429462 0.37548380 2 7 O 0.18005952 0.66256891 0.37596274 2 8 O 0.68038486 0.33110246 0.37513406 2 9 O 0.18292293 0.33319225 0.37765311 2 10 O 0.67956330 0.99757942 0.37547557 2 11 O 0.17925890 0.99832234 0.37558350 2 12 O 0.24006394 0.16085252 0.34451178 1 13 Zn 0.43093287 0.16378815 0.34460414 2 14 O 0.73791183 0.83091865 0.34514483 1 15 Zn 0.93219135 0.83069543 0.34523772 2 16 O 0.23893358 0.83158407 0.34489746 1 17 Zn 0.43123154 0.83065759 0.34517298 2 18 O 0.73772241 0.49704081 0.34518140 1 19 Zn 0.93291746 0.49723685 0.34534355 2 20 O 0.23875590 0.50036093 0.34353439 1 21 Zn 0.43028678 0.49906881 0.34458235 2 22 O 0.73756760 0.16418266 0.34518670 1 23 Zn 0.93289056 0.16516691 0.34531972 2 24 O 0.49240457 0.16388974 0.28100368 1 25 Zn 0.99212183 0.83077640 0.28086069 1 26 Zn 0.49244408 0.83083227 0.28091665 1 27 Zn 0.99185880 0.49748506 0.28072899 1 28 Zn 0.49261356 0.49737378 0.28070746 1 29 Zn 0.99194368 0.16385368 0.28076701 1 30 Zn 0.18158745 0.16496069 0.28123428 2 31 O 0.68170200 0.83093930 0.28087109 2 32 O 0.18164686 0.83081447 0.28103910 2 33 O 0.68156175 0.49773694 0.28090406 2 34 O 0.18176129 0.49729884 0.28136038 2 35 O 0.68178523 0.16437835 0.28085472 2 36 O 0.24134898 0.99720154 0.25005036 1 37 Zn 0.43166977 0.99761839 0.25034443 2 38 O 0.74095046 0.66413363 0.25011822 1 39 Zn 0.93202663 0.66422737 0.25043668 2 40 O 0.24129022 0.66436406 0.25000526 1 41 Zn 0.43168050 0.66422338 0.25041370 2 42 O 0.74092725 0.33060867 0.25013720 1 43 Zn 0.93208218 0.33109149 0.25044402 2 44 O 0.24136344 0.33057858 0.24993183 1 45 Zn 0.43163983 0.33122647 0.25041113 2 46 O 0.74093644 0.99739652 0.25013908 1 47 Zn 0.93202528 0.99774888 0.25042357 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.32809543 0.41215771 0.42944226 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 -0.6218 D Electric field for dipole correction = 0.000000 0.000000 0.000300 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.0077 -92228.7107 -92228.7359 0.0871 -3.4645 Dipole moment in unit cell = 0.0000 0.0000 34.7574 D Electric field for dipole correction = -0.000000 -0.000000 -0.016752 Ry/Bohr/e siesta: 2 -92418.1912 -92222.6738 -92222.6825 3.8907 -1.4106 Dipole moment in unit cell = -0.0000 -0.0000 -0.1315 D Electric field for dipole correction = 0.000000 0.000000 0.000063 Ry/Bohr/e siesta: 3 -92228.8815 -92228.6933 -92228.7318 0.0818 -3.4289 Dipole moment in unit cell = 0.0000 0.0000 1.6634 D Electric field for dipole correction = -0.000000 -0.000000 -0.000802 Ry/Bohr/e siesta: 4 -92228.6412 -92228.6114 -92228.6202 0.0373 -3.5140 Dipole moment in unit cell = 0.0000 0.0000 1.5890 D Electric field for dipole correction = -0.000000 -0.000000 -0.000766 Ry/Bohr/e siesta: 5 -92228.6412 -92228.6148 -92228.6377 0.0375 -3.5020 Dipole moment in unit cell = 0.0000 0.0000 0.9337 D Electric field for dipole correction = -0.000000 -0.000000 -0.000450 Ry/Bohr/e siesta: 6 -92228.6636 -92228.6416 -92228.6638 0.0437 -3.4118 Dipole moment in unit cell = 0.0000 0.0000 1.5789 D Electric field for dipole correction = -0.000000 -0.000000 -0.000761 Ry/Bohr/e siesta: 7 -92228.6212 -92228.5825 -92228.5964 0.0182 -3.4652 Dipole moment in unit cell = 0.0000 0.0000 1.3434 D Electric field for dipole correction = -0.000000 -0.000000 -0.000647 Ry/Bohr/e siesta: 8 -92228.6267 -92228.5899 -92228.6142 0.0179 -3.4270 Dipole moment in unit cell = 0.0000 0.0000 1.6715 D Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e siesta: 9 -92228.6134 -92228.5565 -92228.5781 0.0089 -3.4750 Dipole moment in unit cell = 0.0000 0.0000 1.6056 D Electric field for dipole correction = -0.000000 -0.000000 -0.000774 Ry/Bohr/e siesta: 10 -92228.6177 -92228.5504 -92228.5724 0.0104 -3.4647 Dipole moment in unit cell = 0.0000 0.0000 1.5085 D Electric field for dipole correction = -0.000000 -0.000000 -0.000727 Ry/Bohr/e siesta: 11 -92228.6161 -92228.5704 -92228.5904 0.0097 -3.4589 Dipole moment in unit cell = 0.0000 0.0000 1.5293 D Electric field for dipole correction = -0.000000 -0.000000 -0.000737 Ry/Bohr/e siesta: 12 -92228.6117 -92228.5952 -92228.6153 0.0037 -3.4773 Dipole moment in unit cell = 0.0000 0.0000 1.5588 D Electric field for dipole correction = -0.000000 -0.000000 -0.000751 Ry/Bohr/e siesta: 13 -92228.6113 -92228.5972 -92228.6199 0.0048 -3.4820 Dipole moment in unit cell = 0.0000 0.0000 1.5677 D Electric field for dipole correction = -0.000000 -0.000000 -0.000756 Ry/Bohr/e siesta: 14 -92228.6117 -92228.5918 -92228.6148 0.0016 -3.4745 Dipole moment in unit cell = 0.0000 0.0000 1.5607 D Electric field for dipole correction = -0.000000 -0.000000 -0.000752 Ry/Bohr/e siesta: 15 -92228.6119 -92228.5929 -92228.6149 0.0016 -3.4730 Dipole moment in unit cell = 0.0000 0.0000 1.5766 D Electric field for dipole correction = -0.000000 -0.000000 -0.000760 Ry/Bohr/e siesta: 16 -92228.6115 -92228.6013 -92228.6232 0.0005 -3.4738 Dipole moment in unit cell = 0.0000 0.0000 1.5780 D Electric field for dipole correction = -0.000000 -0.000000 -0.000761 Ry/Bohr/e siesta: E_KS(eV) = -92228.6012 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.273445 -8.355631 -0.090927 ---------------------------------------- Max 1.495843 Res 0.399396 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.495843 constrained Stress-tensor-Voigt (kbar): -30.83 -40.54 -30.72 0.22 0.13 1.83 (Free)E + p*V (eV/cell) -92164.0578 Target enthalpy (eV/cell) -92228.6233 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.204 0.465 0.201 1.980 1.977 1.973 1.983 1.972 0.007 0.004 0.002 0.003 0.008 0.231 0.170 0.227 2 11.227 0.454 0.216 1.978 1.974 1.972 1.978 1.970 0.009 0.005 0.002 0.004 0.008 0.234 0.184 0.237 3 11.192 0.467 0.200 1.979 1.976 1.975 1.984 1.973 0.007 0.005 0.002 0.002 0.008 0.235 0.158 0.220 4 11.329 0.425 0.282 1.974 1.968 1.967 1.962 1.961 0.010 0.007 0.006 0.008 0.009 0.229 0.264 0.256 5 11.207 0.464 0.202 1.980 1.978 1.973 1.984 1.971 0.007 0.004 0.002 0.003 0.008 0.229 0.174 0.229 6 11.221 0.478 0.197 1.980 1.978 1.973 1.983 1.971 0.007 0.004 0.002 0.003 0.008 0.230 0.176 0.230 13 11.178 0.337 0.236 1.980 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.005 0.232 0.240 0.223 15 11.191 0.345 0.231 1.981 1.975 1.978 1.981 1.973 0.004 0.005 0.006 0.004 0.005 0.243 0.243 0.218 17 11.190 0.348 0.229 1.980 1.975 1.977 1.980 1.974 0.004 0.006 0.006 0.004 0.005 0.239 0.242 0.221 19 11.190 0.342 0.234 1.980 1.974 1.977 1.980 1.973 0.004 0.006 0.006 0.004 0.005 0.244 0.243 0.217 21 11.165 0.274 0.290 1.980 1.975 1.969 1.975 1.974 0.005 0.006 0.006 0.005 0.006 0.238 0.237 0.228 23 11.192 0.343 0.235 1.980 1.974 1.977 1.981 1.973 0.004 0.006 0.006 0.003 0.005 0.243 0.244 0.217 25 11.163 0.312 0.254 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.233 0.226 0.230 26 11.163 0.313 0.253 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.226 0.230 27 11.163 0.314 0.252 1.980 1.974 1.976 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.226 0.230 28 11.162 0.311 0.254 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.229 29 11.160 0.308 0.258 1.979 1.974 1.974 1.979 1.973 0.005 0.005 0.006 0.005 0.006 0.234 0.223 0.230 30 11.164 0.313 0.253 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.229 37 11.158 0.303 0.255 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.231 0.232 0.227 39 11.156 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.225 41 11.156 0.300 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.230 0.232 0.227 43 11.157 0.301 0.256 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.225 45 11.154 0.296 0.259 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.230 0.231 0.227 47 11.156 0.301 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.231 0.225 49 11.161 0.304 0.256 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 50 11.161 0.304 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.226 51 11.161 0.304 0.256 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 52 11.161 0.304 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.226 53 11.161 0.304 0.256 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 54 11.161 0.304 0.256 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.226 61 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 63 11.153 0.301 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.230 65 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.227 0.230 67 11.153 0.301 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 69 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 71 11.152 0.300 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 73 11.191 0.336 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.245 0.218 74 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.218 75 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 76 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 78 11.192 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 85 11.206 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.206 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.168 0.229 89 11.206 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.207 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.206 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.206 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.225 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.797 1.862 -0.040 1.718 1.874 1.662 -0.087 -0.140 -0.083 0.007 0.005 0.005 0.006 0.006 8 6.779 1.869 -0.040 1.708 1.850 1.666 -0.086 -0.131 -0.083 0.007 0.005 0.005 0.006 0.006 9 6.797 1.861 -0.039 1.715 1.857 1.679 -0.086 -0.135 -0.084 0.007 0.005 0.005 0.006 0.006 10 6.726 1.850 -0.031 1.741 1.736 1.657 -0.094 -0.087 -0.075 0.008 0.004 0.005 0.006 0.005 11 6.798 1.862 -0.040 1.715 1.880 1.663 -0.086 -0.141 -0.084 0.007 0.005 0.005 0.006 0.006 12 6.799 1.862 -0.040 1.709 1.883 1.669 -0.087 -0.142 -0.084 0.007 0.005 0.005 0.006 0.006 14 6.817 1.868 -0.049 1.751 1.730 1.794 -0.102 -0.102 -0.110 0.008 0.007 0.006 0.008 0.007 16 6.823 1.870 -0.050 1.746 1.723 1.812 -0.101 -0.100 -0.114 0.009 0.007 0.006 0.008 0.007 18 6.821 1.869 -0.049 1.753 1.725 1.802 -0.102 -0.101 -0.111 0.009 0.006 0.006 0.008 0.007 20 6.822 1.870 -0.050 1.743 1.722 1.815 -0.099 -0.100 -0.115 0.009 0.007 0.006 0.008 0.006 22 6.788 1.872 -0.048 1.749 1.707 1.780 -0.103 -0.099 -0.106 0.008 0.007 0.006 0.008 0.007 24 6.822 1.871 -0.050 1.742 1.722 1.814 -0.099 -0.099 -0.115 0.009 0.007 0.006 0.008 0.006 31 6.842 1.857 -0.046 1.775 1.772 1.775 -0.108 -0.110 -0.108 0.008 0.007 0.007 0.008 0.006 32 6.842 1.858 -0.047 1.770 1.782 1.768 -0.106 -0.113 -0.108 0.008 0.007 0.007 0.008 0.006 33 6.842 1.857 -0.046 1.770 1.778 1.772 -0.106 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 34 6.842 1.858 -0.047 1.771 1.782 1.766 -0.106 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 35 6.847 1.856 -0.047 1.780 1.769 1.778 -0.110 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 36 6.842 1.858 -0.047 1.769 1.781 1.769 -0.105 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.844 1.856 -0.046 1.768 1.773 1.781 -0.106 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 40 6.845 1.856 -0.046 1.765 1.772 1.786 -0.105 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 42 6.844 1.856 -0.046 1.768 1.773 1.782 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 44 6.844 1.856 -0.046 1.764 1.771 1.786 -0.105 -0.108 -0.111 0.009 0.007 0.007 0.009 0.006 46 6.844 1.855 -0.046 1.767 1.774 1.781 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 48 6.845 1.856 -0.046 1.765 1.771 1.787 -0.105 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 55 6.845 1.855 -0.045 1.772 1.769 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 56 6.844 1.855 -0.045 1.772 1.770 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.845 1.855 -0.045 1.772 1.769 1.784 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.844 1.855 -0.045 1.771 1.770 1.782 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.845 1.855 -0.045 1.773 1.769 1.784 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 60 6.844 1.855 -0.045 1.771 1.770 1.782 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 62 6.844 1.858 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.844 1.858 -0.047 1.768 1.782 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.858 -0.047 1.769 1.783 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.844 1.858 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.844 1.857 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.844 1.858 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.050 1.762 1.721 1.812 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.869 -0.052 1.764 1.723 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.712 1.877 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.777 1.865 -0.037 1.713 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.777 1.865 -0.037 1.713 1.877 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.777 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.829 1.692 0.006 0.225 0.328 0.309 0.007 0.028 0.042 0.036 0.037 0.044 0.048 0.027 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 864 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.99931462 0.66442465 0.37373588 1 1 Zn 0.50344956 0.66483837 0.37417500 1 2 Zn 0.99369477 0.32990475 0.37349901 1 3 Zn 0.50932217 0.32416101 0.37534778 1 4 Zn 1.00102133 0.99613939 0.37384751 1 5 Zn 0.50247536 0.99761981 0.37400257 1 6 Zn 0.67707835 0.66398003 0.37591421 2 7 O 0.17873473 0.66055516 0.37686472 2 8 O 0.67938041 0.33092687 0.37522011 2 9 O 0.18441750 0.33507431 0.38021946 2 10 O 0.67774994 0.99721706 0.37589787 2 11 O 0.17714581 0.99869145 0.37611208 2 12 O 0.23904382 0.15714879 0.34521111 1 13 Zn 0.43047785 0.16297488 0.34539441 2 14 O 0.73477272 0.83056208 0.34646746 1 15 Zn 0.93297545 0.83011908 0.34665182 2 16 O 0.23680048 0.83188268 0.34597653 1 17 Zn 0.43107059 0.83004398 0.34652333 2 18 O 0.73439678 0.49614811 0.34654004 1 19 Zn 0.93441650 0.49653718 0.34686185 2 20 O 0.23644787 0.50273727 0.34327136 1 21 Zn 0.42919560 0.50017292 0.34535116 2 22 O 0.73408955 0.16375784 0.34655056 1 23 Zn 0.93436312 0.16571119 0.34681455 2 24 O 0.49368908 0.16317650 0.28071929 1 25 Zn 0.99312794 0.83027977 0.28043553 1 26 Zn 0.49376749 0.83039065 0.28054658 1 27 Zn 0.99260592 0.49702978 0.28017415 1 28 Zn 0.49410384 0.49680893 0.28013142 1 29 Zn 0.99277439 0.16310493 0.28024960 1 30 Zn 0.18176708 0.16530192 0.28118434 2 31 O 0.68199443 0.83060307 0.28046356 2 32 O 0.18188499 0.83035533 0.28079698 2 33 O 0.68171608 0.49752966 0.28052899 2 34 O 0.18211209 0.49666021 0.28143461 2 35 O 0.68215961 0.16414621 0.28043105 2 36 O 0.24159412 0.99646711 0.25006069 1 37 Zn 0.43194032 0.99729439 0.25064431 2 38 O 0.74080321 0.66366052 0.25019537 1 39 Zn 0.93264854 0.66384656 0.25082739 2 40 O 0.24147751 0.66411784 0.24997119 1 41 Zn 0.43196161 0.66383865 0.25078178 2 42 O 0.74075715 0.32994689 0.25023304 1 43 Zn 0.93275879 0.33090511 0.25084196 2 44 O 0.24162283 0.32988717 0.24982546 1 45 Zn 0.43188090 0.33117298 0.25077668 2 46 O 0.74077539 0.99685406 0.25023677 1 47 Zn 0.93264586 0.99755336 0.25080137 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.32150234 0.41199825 0.42900172 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 -1.3115 D Electric field for dipole correction = 0.000000 0.000000 0.000632 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.3579 -92229.2322 -92229.2543 0.1031 -3.5454 Dipole moment in unit cell = 0.0000 0.0000 36.1545 D Electric field for dipole correction = -0.000000 -0.000000 -0.017425 Ry/Bohr/e siesta: 2 -92432.2452 -92222.2203 -92222.2290 4.0627 -1.3890 Dipole moment in unit cell = -0.0000 -0.0000 -0.7704 D Electric field for dipole correction = 0.000000 0.000000 0.000371 Ry/Bohr/e siesta: 3 -92229.2041 -92229.2077 -92229.2534 0.0995 -3.4917 Dipole moment in unit cell = 0.0000 0.0000 2.2839 D Electric field for dipole correction = -0.000000 -0.000000 -0.001101 Ry/Bohr/e siesta: 4 -92228.7587 -92229.0096 -92229.0182 0.0599 -3.4816 Dipole moment in unit cell = 0.0000 0.0000 1.8829 D Electric field for dipole correction = -0.000000 -0.000000 -0.000907 Ry/Bohr/e siesta: 5 -92228.7609 -92229.0371 -92229.0556 0.0554 -3.4335 Dipole moment in unit cell = 0.0000 0.0000 1.8850 D Electric field for dipole correction = -0.000000 -0.000000 -0.000908 Ry/Bohr/e siesta: 6 -92228.7609 -92229.0370 -92229.0511 0.0554 -3.4337 Dipole moment in unit cell = 0.0000 0.0000 1.3453 D Electric field for dipole correction = -0.000000 -0.000000 -0.000648 Ry/Bohr/e siesta: 7 -92228.7269 -92228.9535 -92228.9676 0.0329 -3.3615 Dipole moment in unit cell = 0.0000 0.0000 1.2671 D Electric field for dipole correction = -0.000000 -0.000000 -0.000611 Ry/Bohr/e siesta: 8 -92228.7459 -92228.9196 -92228.9403 0.0306 -3.3516 Dipole moment in unit cell = 0.0000 0.0000 1.9813 D Electric field for dipole correction = -0.000000 -0.000000 -0.000955 Ry/Bohr/e siesta: 9 -92228.7069 -92228.6611 -92228.6828 0.0185 -3.3916 Dipole moment in unit cell = 0.0000 0.0000 1.7261 D Electric field for dipole correction = -0.000000 -0.000000 -0.000832 Ry/Bohr/e siesta: 10 -92228.7168 -92228.6084 -92228.6265 0.0231 -3.3622 Dipole moment in unit cell = 0.0000 0.0000 1.7843 D Electric field for dipole correction = -0.000000 -0.000000 -0.000860 Ry/Bohr/e siesta: 11 -92228.7127 -92228.6080 -92228.6195 0.0194 -3.3684 Dipole moment in unit cell = 0.0000 0.0000 1.7732 D Electric field for dipole correction = -0.000000 -0.000000 -0.000855 Ry/Bohr/e siesta: 12 -92228.6969 -92228.6582 -92228.6705 0.0119 -3.4125 Dipole moment in unit cell = 0.0000 0.0000 1.6774 D Electric field for dipole correction = -0.000000 -0.000000 -0.000808 Ry/Bohr/e siesta: 13 -92228.6974 -92228.6559 -92228.6745 0.0061 -3.3968 Dipole moment in unit cell = 0.0000 0.0000 1.7094 D Electric field for dipole correction = -0.000000 -0.000000 -0.000824 Ry/Bohr/e siesta: 14 -92228.6972 -92228.6458 -92228.6625 0.0055 -3.3952 Dipole moment in unit cell = 0.0000 0.0000 1.6891 D Electric field for dipole correction = -0.000000 -0.000000 -0.000814 Ry/Bohr/e siesta: 15 -92228.6954 -92228.6682 -92228.6841 0.0027 -3.3920 Dipole moment in unit cell = 0.0000 0.0000 1.6836 D Electric field for dipole correction = -0.000000 -0.000000 -0.000811 Ry/Bohr/e siesta: 16 -92228.6955 -92228.6718 -92228.6879 0.0023 -3.3912 Dipole moment in unit cell = 0.0000 0.0000 1.7341 D Electric field for dipole correction = -0.000000 -0.000000 -0.000836 Ry/Bohr/e siesta: 17 -92228.6950 -92228.6859 -92228.7018 0.0008 -3.3922 Dipole moment in unit cell = 0.0000 0.0000 1.7304 D Electric field for dipole correction = -0.000000 -0.000000 -0.000834 Ry/Bohr/e siesta: 18 -92228.6951 -92228.6861 -92228.7021 0.0007 -3.3915 Dipole moment in unit cell = 0.0000 0.0000 1.7384 D Electric field for dipole correction = -0.000000 -0.000000 -0.000838 Ry/Bohr/e siesta: 19 -92228.6949 -92228.6919 -92228.7078 0.0007 -3.3918 Dipole moment in unit cell = 0.0000 0.0000 1.7394 D Electric field for dipole correction = -0.000000 -0.000000 -0.000838 Ry/Bohr/e siesta: 20 -92228.6950 -92228.6918 -92228.7078 0.0007 -3.3917 Dipole moment in unit cell = 0.0000 0.0000 1.7387 D Electric field for dipole correction = -0.000000 -0.000000 -0.000838 Ry/Bohr/e siesta: 21 -92228.6949 -92228.6945 -92228.7104 0.0002 -3.3924 Dipole moment in unit cell = 0.0000 0.0000 1.7366 D Electric field for dipole correction = -0.000000 -0.000000 -0.000837 Ry/Bohr/e siesta: E_KS(eV) = -92228.6947 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.419482 -7.592782 -1.756150 ---------------------------------------- Max 2.928231 Res 0.513634 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.928231 constrained Stress-tensor-Voigt (kbar): -37.43 -43.33 -27.65 -0.22 0.14 1.59 (Free)E + p*V (eV/cell) -92160.1399 Target enthalpy (eV/cell) -92228.7107 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.192 0.441 0.214 1.979 1.978 1.970 1.982 1.970 0.007 0.004 0.002 0.003 0.008 0.233 0.176 0.228 2 11.215 0.428 0.231 1.978 1.976 1.969 1.977 1.966 0.008 0.004 0.002 0.005 0.008 0.238 0.188 0.236 3 11.186 0.453 0.208 1.977 1.976 1.973 1.983 1.972 0.007 0.005 0.002 0.002 0.009 0.238 0.161 0.219 4 11.315 0.431 0.277 1.975 1.972 1.965 1.965 1.958 0.009 0.006 0.005 0.007 0.008 0.231 0.252 0.252 5 11.192 0.436 0.216 1.979 1.979 1.969 1.983 1.968 0.007 0.004 0.002 0.003 0.008 0.231 0.179 0.229 6 11.215 0.457 0.211 1.980 1.979 1.970 1.982 1.967 0.007 0.004 0.002 0.003 0.007 0.234 0.183 0.230 13 11.181 0.350 0.231 1.980 1.974 1.976 1.980 1.974 0.004 0.006 0.007 0.005 0.005 0.227 0.238 0.223 15 11.189 0.351 0.229 1.981 1.974 1.978 1.982 1.973 0.004 0.006 0.006 0.003 0.005 0.238 0.241 0.218 17 11.197 0.363 0.222 1.981 1.975 1.977 1.981 1.974 0.004 0.006 0.006 0.004 0.005 0.235 0.239 0.223 19 11.185 0.345 0.233 1.980 1.974 1.978 1.981 1.972 0.004 0.006 0.006 0.003 0.006 0.238 0.241 0.217 21 11.164 0.277 0.289 1.981 1.974 1.969 1.975 1.975 0.004 0.006 0.006 0.005 0.006 0.234 0.234 0.230 23 11.190 0.345 0.236 1.981 1.974 1.978 1.982 1.972 0.004 0.006 0.006 0.003 0.005 0.238 0.242 0.218 25 11.170 0.320 0.252 1.979 1.975 1.976 1.979 1.973 0.005 0.005 0.005 0.004 0.006 0.234 0.227 0.229 26 11.171 0.322 0.250 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.230 27 11.173 0.325 0.248 1.979 1.975 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.230 28 11.169 0.319 0.253 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.228 29 11.166 0.314 0.257 1.979 1.974 1.975 1.979 1.973 0.005 0.005 0.005 0.004 0.006 0.234 0.225 0.230 30 11.171 0.322 0.251 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.229 37 11.160 0.308 0.253 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.230 0.232 0.227 39 11.154 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.232 0.225 41 11.157 0.301 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.229 0.232 0.227 43 11.156 0.303 0.256 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.232 0.232 0.225 45 11.151 0.296 0.259 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.229 0.231 0.227 47 11.155 0.301 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.232 0.225 49 11.164 0.308 0.255 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 50 11.165 0.308 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.227 51 11.165 0.309 0.254 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.229 0.227 52 11.165 0.308 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.227 53 11.165 0.309 0.254 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.229 0.227 54 11.165 0.308 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.227 61 11.153 0.301 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 63 11.154 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.230 65 11.153 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 67 11.154 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 69 11.153 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 71 11.154 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 73 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.191 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 76 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.191 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 78 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.208 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.208 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.818 1.858 -0.041 1.722 1.879 1.675 -0.091 -0.140 -0.077 0.008 0.006 0.005 0.007 0.007 8 6.792 1.870 -0.043 1.715 1.845 1.677 -0.089 -0.131 -0.081 0.008 0.005 0.006 0.006 0.006 9 6.824 1.857 -0.042 1.725 1.864 1.687 -0.091 -0.135 -0.076 0.009 0.006 0.006 0.007 0.007 10 6.718 1.843 -0.027 1.741 1.728 1.660 -0.095 -0.085 -0.074 0.007 0.004 0.005 0.006 0.005 11 6.817 1.860 -0.042 1.718 1.884 1.676 -0.089 -0.142 -0.080 0.008 0.006 0.006 0.007 0.006 12 6.819 1.860 -0.042 1.715 1.883 1.683 -0.090 -0.142 -0.081 0.008 0.006 0.006 0.007 0.006 14 6.807 1.868 -0.048 1.748 1.729 1.783 -0.099 -0.101 -0.108 0.008 0.006 0.006 0.008 0.007 16 6.816 1.870 -0.049 1.734 1.728 1.806 -0.096 -0.100 -0.114 0.009 0.006 0.006 0.008 0.007 18 6.811 1.869 -0.047 1.745 1.729 1.791 -0.099 -0.101 -0.110 0.008 0.006 0.006 0.008 0.007 20 6.817 1.870 -0.049 1.729 1.728 1.812 -0.093 -0.100 -0.115 0.009 0.007 0.006 0.008 0.007 22 6.769 1.872 -0.045 1.740 1.699 1.765 -0.099 -0.095 -0.103 0.008 0.006 0.006 0.008 0.006 24 6.815 1.871 -0.049 1.727 1.727 1.810 -0.092 -0.100 -0.115 0.009 0.007 0.006 0.008 0.007 31 6.839 1.858 -0.046 1.775 1.768 1.773 -0.108 -0.110 -0.107 0.008 0.007 0.007 0.008 0.006 32 6.840 1.858 -0.047 1.768 1.782 1.766 -0.105 -0.113 -0.106 0.008 0.007 0.007 0.008 0.006 33 6.839 1.857 -0.046 1.768 1.777 1.771 -0.106 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 34 6.840 1.859 -0.047 1.770 1.781 1.765 -0.105 -0.113 -0.106 0.008 0.007 0.007 0.008 0.006 35 6.849 1.857 -0.047 1.784 1.765 1.780 -0.111 -0.107 -0.110 0.009 0.007 0.007 0.009 0.006 36 6.840 1.859 -0.047 1.768 1.780 1.767 -0.105 -0.113 -0.106 0.008 0.007 0.007 0.008 0.006 38 6.844 1.857 -0.046 1.766 1.774 1.782 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 40 6.845 1.856 -0.046 1.761 1.772 1.789 -0.104 -0.109 -0.112 0.009 0.007 0.006 0.009 0.006 42 6.844 1.856 -0.046 1.766 1.775 1.781 -0.106 -0.109 -0.110 0.009 0.007 0.006 0.008 0.006 44 6.844 1.856 -0.046 1.760 1.772 1.789 -0.104 -0.109 -0.112 0.009 0.007 0.006 0.009 0.006 46 6.844 1.856 -0.046 1.765 1.776 1.781 -0.105 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 48 6.845 1.856 -0.046 1.761 1.772 1.789 -0.104 -0.109 -0.112 0.009 0.007 0.006 0.009 0.006 55 6.844 1.855 -0.045 1.772 1.768 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 56 6.844 1.855 -0.045 1.772 1.769 1.781 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.844 1.855 -0.045 1.773 1.768 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.843 1.855 -0.045 1.772 1.769 1.781 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.845 1.855 -0.046 1.773 1.768 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.843 1.855 -0.045 1.772 1.769 1.781 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 62 6.843 1.858 -0.047 1.768 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.858 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.858 -0.047 1.768 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.858 -0.047 1.768 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.858 -0.047 1.768 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.858 -0.047 1.768 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.050 1.762 1.721 1.812 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.723 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.037 1.712 1.876 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.793 1.684 0.006 0.201 0.336 0.297 0.007 0.022 0.038 0.038 0.037 0.047 0.049 0.029 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 864 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.99748493 0.66446685 0.37402951 1 1 Zn 0.50069887 0.66478842 0.37437083 1 2 Zn 0.99311682 0.33021124 0.37384540 1 3 Zn 0.50526345 0.32574684 0.37528238 1 4 Zn 0.99881150 0.99654211 0.37411627 1 5 Zn 0.49994166 0.99769279 0.37423680 1 6 Zn 0.67804205 0.66412127 0.37572098 2 7 O 0.17932950 0.66145923 0.37645977 2 8 O 0.67983136 0.33100570 0.37518148 2 9 O 0.18374651 0.33422936 0.37906729 2 10 O 0.67856405 0.99737974 0.37570828 2 11 O 0.17809449 0.99852573 0.37587478 2 12 O 0.23950181 0.15881158 0.34489715 1 13 Zn 0.43068213 0.16334000 0.34503962 2 14 O 0.73618203 0.83072216 0.34587366 1 15 Zn 0.93262343 0.83037783 0.34601696 2 16 O 0.23775814 0.83174862 0.34549208 1 17 Zn 0.43114284 0.83031946 0.34591709 2 18 O 0.73588982 0.49654889 0.34593008 1 19 Zn 0.93374350 0.49685129 0.34618021 2 20 O 0.23748406 0.50167041 0.34338945 1 21 Zn 0.42968549 0.49967723 0.34500601 2 22 O 0.73565103 0.16394857 0.34593826 1 23 Zn 0.93370201 0.16546683 0.34614345 2 24 O 0.49311240 0.16349671 0.28084697 1 25 Zn 0.99267624 0.83050273 0.28062641 1 26 Zn 0.49317334 0.83058892 0.28071272 1 27 Zn 0.99227050 0.49723418 0.28042325 1 28 Zn 0.49343478 0.49706252 0.28039003 1 29 Zn 0.99240144 0.16344108 0.28048189 1 30 Zn 0.18168644 0.16514872 0.28120676 2 31 O 0.68186315 0.83075402 0.28064652 2 32 O 0.18177808 0.83056146 0.28090568 2 33 O 0.68164679 0.49762271 0.28069738 2 34 O 0.18195460 0.49694693 0.28140128 2 35 O 0.68199153 0.16425043 0.28062126 2 36 O 0.24148406 0.99679683 0.25005605 1 37 Zn 0.43181886 0.99743985 0.25050968 2 38 O 0.74086932 0.66387292 0.25016073 1 39 Zn 0.93236933 0.66401753 0.25065198 2 40 O 0.24139343 0.66422838 0.24998649 1 41 Zn 0.43183540 0.66401137 0.25061653 2 42 O 0.74083352 0.33024400 0.25019002 1 43 Zn 0.93245502 0.33098878 0.25066330 2 44 O 0.24150638 0.33019758 0.24987321 1 45 Zn 0.43177267 0.33119699 0.25061256 2 46 O 0.74084769 0.99709760 0.25019291 1 47 Zn 0.93236725 0.99764114 0.25063175 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.32446231 0.41206984 0.42919950 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 3.2599 D Electric field for dipole correction = -0.000000 -0.000000 -0.001571 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92228.9426 -92228.4611 -92228.4770 0.0610 -3.6866 Dipole moment in unit cell = -0.0000 -0.0000 -12.8470 D Electric field for dipole correction = 0.000000 0.000000 0.006192 Ry/Bohr/e siesta: 2 -92240.7082 -92227.4792 -92227.5087 1.1896 -3.9191 Dipole moment in unit cell = 0.0000 0.0000 2.6710 D Electric field for dipole correction = -0.000000 -0.000000 -0.001287 Ry/Bohr/e siesta: 3 -92228.8663 -92228.4756 -92228.5467 0.0490 -3.5717 Dipole moment in unit cell = 0.0000 0.0000 1.2515 D Electric field for dipole correction = -0.000000 -0.000000 -0.000603 Ry/Bohr/e siesta: 4 -92228.8440 -92228.4951 -92228.5225 0.0361 -3.3715 Dipole moment in unit cell = 0.0000 0.0000 1.5471 D Electric field for dipole correction = -0.000000 -0.000000 -0.000746 Ry/Bohr/e siesta: 5 -92228.8245 -92228.4951 -92228.5064 0.0315 -3.3954 Dipole moment in unit cell = 0.0000 0.0000 1.6081 D Electric field for dipole correction = -0.000000 -0.000000 -0.000775 Ry/Bohr/e siesta: 6 -92228.8218 -92228.4961 -92228.5110 0.0315 -3.4024 Dipole moment in unit cell = 0.0000 0.0000 1.7252 D Electric field for dipole correction = -0.000000 -0.000000 -0.000831 Ry/Bohr/e siesta: 7 -92228.8098 -92228.6567 -92228.6726 0.0136 -3.4635 Dipole moment in unit cell = 0.0000 0.0000 1.7124 D Electric field for dipole correction = -0.000000 -0.000000 -0.000825 Ry/Bohr/e siesta: 8 -92228.8150 -92228.6969 -92228.7185 0.0169 -3.4731 Dipole moment in unit cell = 0.0000 0.0000 1.7197 D Electric field for dipole correction = -0.000000 -0.000000 -0.000829 Ry/Bohr/e siesta: 9 -92228.8074 -92228.7633 -92228.7856 0.0084 -3.4463 Dipole moment in unit cell = 0.0000 0.0000 1.7106 D Electric field for dipole correction = -0.000000 -0.000000 -0.000824 Ry/Bohr/e siesta: 10 -92228.8074 -92228.7718 -92228.7923 0.0068 -3.4339 Dipole moment in unit cell = 0.0000 0.0000 1.7108 D Electric field for dipole correction = -0.000000 -0.000000 -0.000825 Ry/Bohr/e siesta: 11 -92228.8059 -92228.7883 -92228.8078 0.0037 -3.4313 Dipole moment in unit cell = 0.0000 0.0000 1.6933 D Electric field for dipole correction = -0.000000 -0.000000 -0.000816 Ry/Bohr/e siesta: 12 -92228.8061 -92228.7906 -92228.8099 0.0026 -3.4275 Dipole moment in unit cell = 0.0000 0.0000 1.7042 D Electric field for dipole correction = -0.000000 -0.000000 -0.000821 Ry/Bohr/e siesta: 13 -92228.8055 -92228.7950 -92228.8140 0.0023 -3.4319 Dipole moment in unit cell = 0.0000 0.0000 1.6729 D Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e siesta: 14 -92228.8061 -92228.7969 -92228.8163 0.0006 -3.4271 Dipole moment in unit cell = 0.0000 0.0000 1.6675 D Electric field for dipole correction = -0.000000 -0.000000 -0.000804 Ry/Bohr/e siesta: 15 -92228.8061 -92228.8008 -92228.8196 0.0005 -3.4274 Dipole moment in unit cell = 0.0000 0.0000 1.6609 D Electric field for dipole correction = -0.000000 -0.000000 -0.000801 Ry/Bohr/e siesta: 16 -92228.8062 -92228.8017 -92228.8206 0.0004 -3.4269 Dipole moment in unit cell = 0.0000 0.0000 1.6627 D Electric field for dipole correction = -0.000000 -0.000000 -0.000801 Ry/Bohr/e siesta: E_KS(eV) = -92228.8042 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.375167 -7.790603 -1.378859 ---------------------------------------- Max 1.603129 Res 0.427387 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.603129 constrained Stress-tensor-Voigt (kbar): -34.08 -42.04 -28.93 -0.01 0.14 1.68 (Free)E + p*V (eV/cell) -92162.3749 Target enthalpy (eV/cell) -92228.8230 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.197 0.451 0.208 1.979 1.978 1.972 1.983 1.971 0.007 0.004 0.002 0.003 0.008 0.232 0.173 0.228 2 11.220 0.438 0.224 1.978 1.975 1.971 1.978 1.968 0.009 0.005 0.002 0.005 0.008 0.237 0.186 0.237 3 11.188 0.459 0.205 1.978 1.976 1.974 1.983 1.972 0.007 0.005 0.002 0.002 0.009 0.237 0.159 0.220 4 11.321 0.429 0.278 1.975 1.971 1.966 1.964 1.960 0.010 0.007 0.005 0.007 0.008 0.230 0.258 0.253 5 11.198 0.448 0.210 1.980 1.978 1.971 1.983 1.970 0.007 0.004 0.002 0.003 0.008 0.230 0.177 0.229 6 11.218 0.466 0.205 1.980 1.978 1.972 1.982 1.969 0.007 0.004 0.002 0.003 0.008 0.232 0.180 0.230 13 11.180 0.345 0.233 1.980 1.974 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.005 0.229 0.239 0.223 15 11.190 0.348 0.230 1.981 1.974 1.978 1.981 1.973 0.004 0.006 0.006 0.003 0.005 0.240 0.242 0.218 17 11.194 0.356 0.225 1.980 1.975 1.977 1.981 1.974 0.004 0.006 0.006 0.004 0.005 0.237 0.241 0.222 19 11.188 0.344 0.234 1.980 1.974 1.978 1.981 1.973 0.004 0.006 0.006 0.004 0.006 0.241 0.242 0.217 21 11.165 0.276 0.289 1.980 1.974 1.969 1.975 1.974 0.004 0.006 0.006 0.005 0.006 0.236 0.235 0.229 23 11.191 0.345 0.235 1.981 1.974 1.978 1.981 1.972 0.004 0.006 0.006 0.003 0.005 0.240 0.242 0.217 25 11.167 0.316 0.253 1.979 1.975 1.976 1.979 1.973 0.005 0.005 0.005 0.004 0.006 0.233 0.227 0.230 26 11.167 0.318 0.251 1.980 1.974 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.230 27 11.169 0.320 0.249 1.980 1.975 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.230 28 11.166 0.315 0.253 1.979 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.228 29 11.164 0.311 0.257 1.979 1.974 1.975 1.979 1.973 0.005 0.005 0.005 0.005 0.006 0.234 0.225 0.230 30 11.168 0.318 0.252 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.229 37 11.159 0.306 0.254 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.230 0.232 0.227 39 11.155 0.300 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 0.225 41 11.156 0.300 0.257 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.230 0.232 0.227 43 11.156 0.302 0.256 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.232 0.225 45 11.152 0.296 0.259 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.230 0.231 0.227 47 11.156 0.301 0.257 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.232 0.225 49 11.163 0.306 0.255 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 50 11.163 0.306 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.229 0.227 51 11.164 0.307 0.255 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 52 11.164 0.306 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.229 0.227 53 11.164 0.306 0.255 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.227 54 11.163 0.306 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.229 0.227 61 11.153 0.301 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 63 11.154 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.230 65 11.153 0.301 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 67 11.153 0.302 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 69 11.153 0.301 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.227 0.230 71 11.153 0.301 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 73 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.218 74 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 75 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 76 11.192 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 77 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 78 11.192 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.207 0.476 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.207 0.477 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.207 0.476 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.208 0.476 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.207 0.476 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.207 0.476 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.809 1.860 -0.041 1.720 1.877 1.671 -0.089 -0.140 -0.081 0.008 0.005 0.005 0.006 0.006 8 6.787 1.869 -0.042 1.711 1.847 1.672 -0.088 -0.131 -0.082 0.007 0.005 0.005 0.006 0.006 9 6.812 1.859 -0.041 1.720 1.861 1.685 -0.089 -0.135 -0.080 0.008 0.006 0.006 0.007 0.006 10 6.721 1.846 -0.028 1.741 1.731 1.658 -0.094 -0.086 -0.074 0.008 0.004 0.005 0.006 0.005 11 6.809 1.861 -0.041 1.716 1.882 1.671 -0.088 -0.141 -0.082 0.008 0.005 0.005 0.006 0.006 12 6.811 1.861 -0.041 1.712 1.883 1.678 -0.088 -0.142 -0.083 0.008 0.005 0.005 0.006 0.006 14 6.812 1.868 -0.048 1.749 1.730 1.788 -0.100 -0.102 -0.109 0.008 0.006 0.006 0.008 0.007 16 6.819 1.870 -0.049 1.739 1.726 1.809 -0.098 -0.100 -0.114 0.009 0.006 0.006 0.008 0.007 18 6.816 1.869 -0.048 1.748 1.727 1.796 -0.100 -0.101 -0.110 0.008 0.006 0.006 0.008 0.007 20 6.819 1.870 -0.049 1.735 1.725 1.813 -0.096 -0.100 -0.115 0.009 0.007 0.006 0.008 0.007 22 6.778 1.872 -0.046 1.744 1.702 1.772 -0.101 -0.096 -0.104 0.008 0.006 0.006 0.008 0.006 24 6.818 1.871 -0.050 1.734 1.725 1.812 -0.095 -0.099 -0.115 0.009 0.007 0.006 0.008 0.007 31 6.841 1.857 -0.046 1.775 1.770 1.774 -0.108 -0.110 -0.108 0.008 0.007 0.007 0.008 0.006 32 6.841 1.858 -0.047 1.769 1.782 1.767 -0.105 -0.113 -0.107 0.008 0.007 0.007 0.008 0.006 33 6.840 1.857 -0.046 1.769 1.778 1.771 -0.106 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 34 6.841 1.858 -0.047 1.770 1.782 1.766 -0.106 -0.113 -0.106 0.008 0.007 0.007 0.008 0.006 35 6.848 1.857 -0.047 1.783 1.767 1.779 -0.111 -0.107 -0.110 0.009 0.007 0.007 0.009 0.006 36 6.841 1.858 -0.047 1.769 1.781 1.768 -0.105 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 38 6.844 1.856 -0.046 1.767 1.773 1.782 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 40 6.845 1.856 -0.046 1.763 1.772 1.788 -0.104 -0.109 -0.112 0.009 0.007 0.006 0.009 0.006 42 6.844 1.856 -0.046 1.767 1.774 1.782 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.008 0.006 44 6.844 1.856 -0.046 1.762 1.772 1.788 -0.104 -0.109 -0.112 0.009 0.007 0.006 0.009 0.006 46 6.844 1.856 -0.046 1.766 1.775 1.781 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 48 6.845 1.856 -0.046 1.763 1.772 1.788 -0.104 -0.109 -0.112 0.009 0.007 0.006 0.009 0.006 55 6.844 1.855 -0.045 1.772 1.768 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 56 6.844 1.855 -0.045 1.772 1.770 1.781 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.845 1.855 -0.045 1.773 1.768 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.844 1.855 -0.045 1.772 1.770 1.781 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.845 1.855 -0.045 1.773 1.768 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 60 6.844 1.855 -0.045 1.771 1.770 1.781 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 62 6.843 1.858 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.858 -0.047 1.768 1.782 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.858 -0.047 1.768 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.858 -0.047 1.768 1.782 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.858 -0.047 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.858 -0.047 1.768 1.781 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.050 1.762 1.721 1.812 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.869 -0.051 1.763 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.763 1.722 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.764 1.722 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.723 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.777 1.865 -0.037 1.712 1.876 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.810 1.689 0.006 0.211 0.333 0.303 0.007 0.024 0.040 0.037 0.037 0.046 0.049 0.028 mulliken: Qtot = 867.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0453 * Maximum dynamic memory allocated = 867 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.99883908 0.66398418 0.37321303 1 1 Zn 0.50170517 0.66404233 0.37348170 1 2 Zn 0.99674696 0.32986901 0.37325720 1 3 Zn 0.50478455 0.32524964 0.37555509 1 4 Zn 0.99938913 0.99571992 0.37321252 1 5 Zn 0.50087854 0.99674257 0.37328236 1 6 Zn 0.68088573 0.66341594 0.37664764 2 7 O 0.18065839 0.66100501 0.37791060 2 8 O 0.68556182 0.33032025 0.37589378 2 9 O 0.18790777 0.33643928 0.38240063 2 10 O 0.68064395 0.99710062 0.37668995 2 11 O 0.17930283 0.99784873 0.37704976 2 12 O 0.23826988 0.15886148 0.34586750 1 13 Zn 0.43013428 0.16276746 0.34581780 2 14 O 0.73412681 0.82990306 0.34661842 1 15 Zn 0.93136997 0.83009181 0.34693095 2 16 O 0.23538012 0.83082195 0.34663067 1 17 Zn 0.43017698 0.83027306 0.34694606 2 18 O 0.73414157 0.49691401 0.34651444 1 19 Zn 0.93289594 0.49672635 0.34709147 2 20 O 0.23517813 0.50372919 0.34308036 1 21 Zn 0.42898234 0.49880567 0.34617518 2 22 O 0.73418764 0.16244364 0.34652635 1 23 Zn 0.93292402 0.16443796 0.34706274 2 24 O 0.49400816 0.16293323 0.28079028 1 25 Zn 0.99338382 0.82982955 0.28065137 1 26 Zn 0.49390155 0.82981308 0.28081749 1 27 Zn 0.99281808 0.49656246 0.28033340 1 28 Zn 0.49434912 0.49639289 0.28025475 1 29 Zn 0.99304478 0.16281713 0.28041573 1 30 Zn 0.18256695 0.16490591 0.28166662 2 31 O 0.68301221 0.83027109 0.28099067 2 32 O 0.18265200 0.82997196 0.28129243 2 33 O 0.68304799 0.49704010 0.28104747 2 34 O 0.18221723 0.49615488 0.28127487 2 35 O 0.68317111 0.16369073 0.28099924 2 36 O 0.24209963 0.99623806 0.25004443 1 37 Zn 0.43204877 0.99689295 0.25080749 2 38 O 0.74130557 0.66312871 0.25015957 1 39 Zn 0.93261293 0.66362119 0.25097114 2 40 O 0.24212793 0.66344115 0.24988421 1 41 Zn 0.43199502 0.66371043 0.25088796 2 42 O 0.74128629 0.32966905 0.25020005 1 43 Zn 0.93270641 0.33042909 0.25098364 2 44 O 0.24241281 0.32951425 0.24966945 1 45 Zn 0.43205553 0.33040128 0.25090242 2 46 O 0.74126969 0.99631480 0.25020413 1 47 Zn 0.93257034 0.99701534 0.25094846 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.31534582 0.41042254 0.42752762 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 -1.8072 D Electric field for dipole correction = 0.000000 0.000000 0.000871 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.2804 -92229.3081 -92229.3269 0.2075 -3.6146 Dipole moment in unit cell = 0.0000 0.0000 34.3040 D Electric field for dipole correction = -0.000000 -0.000000 -0.016533 Ry/Bohr/e siesta: 2 -92406.9941 -92223.3773 -92223.3859 3.8363 -1.4232 Dipole moment in unit cell = -0.0000 -0.0000 -1.2624 D Electric field for dipole correction = 0.000000 0.000000 0.000608 Ry/Bohr/e siesta: 3 -92230.1184 -92229.3005 -92229.3495 0.1898 -3.5610 Dipole moment in unit cell = 0.0000 0.0000 1.9258 D Electric field for dipole correction = -0.000000 -0.000000 -0.000928 Ry/Bohr/e siesta: 4 -92229.5905 -92229.1897 -92229.1984 0.0633 -3.4641 Dipole moment in unit cell = 0.0000 0.0000 1.4153 D Electric field for dipole correction = -0.000000 -0.000000 -0.000682 Ry/Bohr/e siesta: 5 -92229.6089 -92229.2197 -92229.2310 0.0848 -3.4348 Dipole moment in unit cell = 0.0000 0.0000 1.8130 D Electric field for dipole correction = -0.000000 -0.000000 -0.000874 Ry/Bohr/e siesta: 6 -92229.6011 -92229.1898 -92229.1989 0.0722 -3.4583 Dipole moment in unit cell = 0.0000 0.0000 1.1344 D Electric field for dipole correction = -0.000000 -0.000000 -0.000547 Ry/Bohr/e siesta: 7 -92229.5294 -92229.3628 -92229.3731 0.0298 -3.3687 Dipole moment in unit cell = 0.0000 0.0000 1.3878 D Electric field for dipole correction = -0.000000 -0.000000 -0.000669 Ry/Bohr/e siesta: 8 -92229.5247 -92229.3492 -92229.3644 0.0405 -3.3922 Dipole moment in unit cell = 0.0000 0.0000 1.2341 D Electric field for dipole correction = -0.000000 -0.000000 -0.000595 Ry/Bohr/e siesta: 9 -92229.5196 -92229.3616 -92229.3804 0.0256 -3.3708 Dipole moment in unit cell = 0.0000 0.0000 1.3930 D Electric field for dipole correction = -0.000000 -0.000000 -0.000671 Ry/Bohr/e siesta: 10 -92229.5211 -92229.3414 -92229.3562 0.0184 -3.3806 Dipole moment in unit cell = 0.0000 0.0000 1.4050 D Electric field for dipole correction = -0.000000 -0.000000 -0.000677 Ry/Bohr/e siesta: 11 -92229.5198 -92229.3428 -92229.3528 0.0177 -3.3814 Dipole moment in unit cell = 0.0000 0.0000 1.4342 D Electric field for dipole correction = -0.000000 -0.000000 -0.000691 Ry/Bohr/e siesta: 12 -92229.5077 -92229.4272 -92229.4373 0.0087 -3.4037 Dipole moment in unit cell = 0.0000 0.0000 1.4873 D Electric field for dipole correction = -0.000000 -0.000000 -0.000717 Ry/Bohr/e siesta: 13 -92229.5071 -92229.4253 -92229.4387 0.0084 -3.4080 Dipole moment in unit cell = 0.0000 0.0000 1.4380 D Electric field for dipole correction = -0.000000 -0.000000 -0.000693 Ry/Bohr/e siesta: 14 -92229.5063 -92229.4643 -92229.4780 0.0036 -3.3974 Dipole moment in unit cell = 0.0000 0.0000 1.4668 D Electric field for dipole correction = -0.000000 -0.000000 -0.000707 Ry/Bohr/e siesta: 15 -92229.5057 -92229.4670 -92229.4796 0.0020 -3.3997 Dipole moment in unit cell = 0.0000 0.0000 1.4723 D Electric field for dipole correction = -0.000000 -0.000000 -0.000710 Ry/Bohr/e siesta: 16 -92229.5057 -92229.4896 -92229.5025 0.0012 -3.3983 Dipole moment in unit cell = 0.0000 0.0000 1.4892 D Electric field for dipole correction = -0.000000 -0.000000 -0.000718 Ry/Bohr/e siesta: 17 -92229.5054 -92229.4919 -92229.5047 0.0008 -3.3994 Dipole moment in unit cell = 0.0000 0.0000 1.5023 D Electric field for dipole correction = -0.000000 -0.000000 -0.000724 Ry/Bohr/e siesta: 18 -92229.5052 -92229.5032 -92229.5161 0.0006 -3.3996 Dipole moment in unit cell = 0.0000 0.0000 1.5104 D Electric field for dipole correction = -0.000000 -0.000000 -0.000728 Ry/Bohr/e siesta: 19 -92229.5051 -92229.5040 -92229.5170 0.0005 -3.4004 Dipole moment in unit cell = 0.0000 0.0000 1.5117 D Electric field for dipole correction = -0.000000 -0.000000 -0.000729 Ry/Bohr/e siesta: 20 -92229.5051 -92229.5095 -92229.5225 0.0004 -3.4007 Dipole moment in unit cell = 0.0000 0.0000 1.5163 D Electric field for dipole correction = -0.000000 -0.000000 -0.000731 Ry/Bohr/e siesta: E_KS(eV) = -92229.5106 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.486388 -7.302545 -1.343313 ---------------------------------------- Max 1.379908 Res 0.385112 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.235010 constrained Stress-tensor-Voigt (kbar): -32.40 -43.59 -27.90 -0.15 -0.02 1.27 (Free)E + p*V (eV/cell) -92163.8114 Target enthalpy (eV/cell) -92229.5237 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.194 0.446 0.213 1.978 1.978 1.970 1.983 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.173 0.225 2 11.217 0.439 0.225 1.977 1.977 1.970 1.979 1.969 0.008 0.004 0.002 0.004 0.008 0.237 0.182 0.235 3 11.193 0.468 0.203 1.977 1.977 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.240 0.158 0.214 4 11.324 0.451 0.262 1.975 1.972 1.969 1.966 1.963 0.009 0.006 0.005 0.007 0.009 0.230 0.247 0.253 5 11.193 0.440 0.215 1.979 1.979 1.970 1.983 1.970 0.007 0.004 0.001 0.003 0.008 0.231 0.177 0.228 6 11.213 0.459 0.210 1.979 1.979 1.971 1.982 1.969 0.007 0.004 0.002 0.003 0.008 0.233 0.179 0.229 13 11.188 0.357 0.229 1.981 1.974 1.976 1.981 1.974 0.004 0.006 0.007 0.005 0.005 0.226 0.238 0.224 15 11.190 0.343 0.235 1.981 1.973 1.978 1.982 1.973 0.003 0.006 0.006 0.003 0.005 0.241 0.242 0.219 17 11.197 0.358 0.227 1.981 1.974 1.977 1.982 1.974 0.004 0.006 0.007 0.004 0.005 0.237 0.240 0.222 19 11.185 0.336 0.240 1.981 1.973 1.977 1.981 1.971 0.004 0.006 0.007 0.003 0.005 0.241 0.241 0.217 21 11.172 0.286 0.289 1.981 1.974 1.968 1.976 1.975 0.004 0.006 0.006 0.005 0.006 0.232 0.232 0.231 23 11.188 0.337 0.241 1.981 1.973 1.977 1.982 1.971 0.003 0.006 0.006 0.003 0.005 0.241 0.242 0.217 25 11.173 0.326 0.249 1.979 1.975 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.234 0.226 0.230 26 11.176 0.328 0.248 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.235 0.226 0.230 27 11.178 0.332 0.245 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.231 28 11.173 0.323 0.252 1.979 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.227 29 11.175 0.327 0.251 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.235 0.224 0.231 30 11.177 0.329 0.248 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.236 0.225 0.229 37 11.163 0.314 0.250 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.229 0.232 0.227 39 11.157 0.304 0.255 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 0.225 41 11.159 0.304 0.256 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.229 0.233 0.227 43 11.157 0.306 0.255 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.232 0.231 0.225 45 11.154 0.299 0.258 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.228 0.231 0.227 47 11.158 0.305 0.255 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.232 0.231 0.225 49 11.166 0.310 0.254 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.227 50 11.166 0.311 0.254 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.226 51 11.167 0.311 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.227 52 11.167 0.311 0.254 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.226 53 11.167 0.311 0.254 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.227 54 11.166 0.311 0.254 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.227 61 11.154 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 63 11.155 0.304 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 11.154 0.303 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 67 11.155 0.304 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 69 11.154 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.228 0.230 71 11.154 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 73 11.191 0.337 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.244 0.219 76 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.208 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.208 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.808 1.865 -0.043 1.714 1.876 1.671 -0.087 -0.140 -0.082 0.008 0.006 0.006 0.006 0.006 8 6.786 1.875 -0.044 1.708 1.837 1.678 -0.087 -0.129 -0.083 0.008 0.005 0.006 0.006 0.006 9 6.803 1.865 -0.043 1.709 1.861 1.683 -0.084 -0.135 -0.085 0.008 0.006 0.006 0.006 0.006 10 6.729 1.836 -0.026 1.747 1.733 1.675 -0.097 -0.088 -0.078 0.008 0.004 0.005 0.006 0.005 11 6.807 1.865 -0.042 1.712 1.880 1.671 -0.086 -0.141 -0.082 0.008 0.006 0.006 0.006 0.006 12 6.809 1.865 -0.042 1.702 1.885 1.682 -0.086 -0.143 -0.083 0.008 0.005 0.006 0.006 0.006 14 6.811 1.869 -0.048 1.745 1.734 1.785 -0.099 -0.103 -0.109 0.008 0.006 0.006 0.008 0.007 16 6.819 1.870 -0.049 1.731 1.734 1.807 -0.095 -0.101 -0.114 0.009 0.006 0.006 0.008 0.007 18 6.815 1.869 -0.049 1.739 1.735 1.795 -0.097 -0.102 -0.111 0.008 0.006 0.006 0.008 0.007 20 6.815 1.871 -0.049 1.725 1.731 1.809 -0.092 -0.100 -0.115 0.009 0.006 0.006 0.008 0.007 22 6.775 1.874 -0.047 1.736 1.710 1.768 -0.098 -0.097 -0.104 0.008 0.006 0.006 0.008 0.006 24 6.813 1.871 -0.049 1.723 1.731 1.806 -0.091 -0.100 -0.114 0.009 0.006 0.006 0.008 0.007 31 6.834 1.858 -0.046 1.776 1.759 1.773 -0.108 -0.108 -0.107 0.008 0.007 0.007 0.008 0.006 32 6.838 1.859 -0.047 1.769 1.779 1.765 -0.105 -0.113 -0.106 0.008 0.007 0.007 0.008 0.006 33 6.834 1.858 -0.046 1.768 1.773 1.769 -0.106 -0.111 -0.106 0.008 0.007 0.006 0.008 0.006 34 6.839 1.859 -0.047 1.771 1.779 1.764 -0.105 -0.112 -0.106 0.008 0.007 0.007 0.008 0.006 35 6.847 1.858 -0.048 1.788 1.758 1.782 -0.112 -0.105 -0.110 0.009 0.007 0.007 0.009 0.006 36 6.838 1.859 -0.047 1.769 1.778 1.766 -0.105 -0.112 -0.106 0.008 0.007 0.007 0.008 0.006 38 6.843 1.857 -0.046 1.766 1.773 1.780 -0.106 -0.109 -0.109 0.008 0.007 0.006 0.009 0.006 40 6.844 1.857 -0.046 1.761 1.772 1.787 -0.104 -0.109 -0.111 0.009 0.007 0.006 0.009 0.006 42 6.843 1.857 -0.046 1.766 1.774 1.780 -0.105 -0.110 -0.109 0.009 0.007 0.006 0.009 0.006 44 6.844 1.857 -0.046 1.760 1.772 1.788 -0.103 -0.109 -0.111 0.009 0.007 0.006 0.009 0.006 46 6.844 1.856 -0.046 1.765 1.776 1.780 -0.105 -0.110 -0.109 0.009 0.007 0.006 0.009 0.006 48 6.844 1.857 -0.046 1.761 1.772 1.787 -0.104 -0.109 -0.111 0.009 0.007 0.006 0.009 0.006 55 6.843 1.856 -0.045 1.772 1.766 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 56 6.843 1.856 -0.045 1.772 1.769 1.780 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.844 1.856 -0.046 1.773 1.767 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.843 1.856 -0.045 1.772 1.768 1.780 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.845 1.856 -0.046 1.774 1.767 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.843 1.856 -0.045 1.772 1.769 1.780 -0.107 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 62 6.843 1.858 -0.047 1.768 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.858 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.858 -0.047 1.768 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.858 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.858 -0.047 1.768 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.858 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.869 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.762 1.721 1.812 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.869 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.764 1.722 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.037 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.037 1.712 1.875 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.037 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.757 1.634 0.007 0.195 0.338 0.284 0.012 0.023 0.047 0.041 0.040 0.053 0.050 0.034 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 868 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 1.00019322 0.66350152 0.37239656 1 1 Zn 0.50271148 0.66329624 0.37259258 1 2 Zn 1.00037711 0.32952677 0.37266901 1 3 Zn 0.50430565 0.32475245 0.37582779 1 4 Zn 0.99996675 0.99489774 0.37230876 1 5 Zn 0.50181542 0.99579235 0.37232791 1 6 Zn 0.68372941 0.66271062 0.37757430 2 7 O 0.18198728 0.66055078 0.37936142 2 8 O 0.69129228 0.32963480 0.37660608 2 9 O 0.19206904 0.33864920 0.38573396 2 10 O 0.68272385 0.99682150 0.37767163 2 11 O 0.18051117 0.99717172 0.37822474 2 12 O 0.23703795 0.15891139 0.34683785 1 13 Zn 0.42958642 0.16219492 0.34659599 2 14 O 0.73207160 0.82908395 0.34736319 1 15 Zn 0.93011651 0.82980579 0.34784494 2 16 O 0.23300211 0.82989528 0.34776926 1 17 Zn 0.42921113 0.83022666 0.34797503 2 18 O 0.73239332 0.49727913 0.34709879 1 19 Zn 0.93204838 0.49660141 0.34800273 2 20 O 0.23287220 0.50578798 0.34277127 1 21 Zn 0.42827919 0.49793411 0.34734435 2 22 O 0.73272424 0.16093872 0.34711445 1 23 Zn 0.93214603 0.16340909 0.34798204 2 24 O 0.49490392 0.16236976 0.28073360 1 25 Zn 0.99409140 0.82915637 0.28067633 1 26 Zn 0.49462976 0.82903725 0.28092225 1 27 Zn 0.99336567 0.49589074 0.28024355 1 28 Zn 0.49526347 0.49572326 0.28011947 1 29 Zn 0.99368812 0.16219317 0.28034956 1 30 Zn 0.18344747 0.16466310 0.28212648 2 31 O 0.68416128 0.82978816 0.28133482 2 32 O 0.18352592 0.82938246 0.28167919 2 33 O 0.68444919 0.49645748 0.28139756 2 34 O 0.18247987 0.49536283 0.28114845 2 35 O 0.68435068 0.16313103 0.28137723 2 36 O 0.24271519 0.99567929 0.25003282 1 37 Zn 0.43227869 0.99634604 0.25110529 2 38 O 0.74174183 0.66238450 0.25015840 1 39 Zn 0.93285653 0.66322485 0.25129030 2 40 O 0.24286244 0.66265392 0.24978192 1 41 Zn 0.43215464 0.66340949 0.25115938 2 42 O 0.74173906 0.32909410 0.25021009 1 43 Zn 0.93295781 0.32986941 0.25130397 2 44 O 0.24331924 0.32883092 0.24946569 1 45 Zn 0.43233839 0.32960557 0.25119228 2 46 O 0.74169168 0.99553200 0.25021535 1 47 Zn 0.93277344 0.99638955 0.25126517 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.30622933 0.40877524 0.42585573 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 -1.5940 D Electric field for dipole correction = 0.000000 0.000000 0.000768 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.3164 -92229.7163 -92229.7293 0.2300 -3.6135 Dipole moment in unit cell = 0.0000 0.0000 26.5997 D Electric field for dipole correction = -0.000000 -0.000000 -0.012820 Ry/Bohr/e siesta: 2 -92323.4809 -92225.9546 -92225.9633 2.9167 -1.8426 Dipole moment in unit cell = -0.0000 -0.0000 -1.1060 D Electric field for dipole correction = 0.000000 0.000000 0.000533 Ry/Bohr/e siesta: 3 -92230.1965 -92229.7106 -92229.7893 0.2106 -3.5698 Dipole moment in unit cell = 0.0000 0.0000 1.5590 D Electric field for dipole correction = -0.000000 -0.000000 -0.000751 Ry/Bohr/e siesta: 4 -92229.8324 -92229.6279 -92229.6365 0.0963 -3.4517 Dipole moment in unit cell = 0.0000 0.0000 1.2062 D Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e siesta: 5 -92229.8419 -92229.6468 -92229.6551 0.1094 -3.4472 Dipole moment in unit cell = 0.0000 0.0000 0.9572 D Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e siesta: 6 -92229.8335 -92229.6692 -92229.6775 0.1074 -3.4345 Dipole moment in unit cell = 0.0000 0.0000 1.3817 D Electric field for dipole correction = -0.000000 -0.000000 -0.000666 Ry/Bohr/e siesta: 7 -92229.7732 -92229.6892 -92229.6976 0.0398 -3.3581 Dipole moment in unit cell = 0.0000 0.0000 1.0102 D Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e siesta: 8 -92229.7799 -92229.7123 -92229.7225 0.0289 -3.3504 Dipole moment in unit cell = 0.0000 0.0000 1.4342 D Electric field for dipole correction = -0.000000 -0.000000 -0.000691 Ry/Bohr/e siesta: 9 -92229.7597 -92229.6916 -92229.7006 0.0204 -3.3781 Dipole moment in unit cell = 0.0000 0.0000 1.4130 D Electric field for dipole correction = -0.000000 -0.000000 -0.000681 Ry/Bohr/e siesta: 10 -92229.7636 -92229.6936 -92229.7029 0.0133 -3.3965 Dipole moment in unit cell = 0.0000 0.0000 1.3801 D Electric field for dipole correction = -0.000000 -0.000000 -0.000665 Ry/Bohr/e siesta: 11 -92229.7589 -92229.7055 -92229.7142 0.0100 -3.3936 Dipole moment in unit cell = 0.0000 0.0000 1.3060 D Electric field for dipole correction = -0.000000 -0.000000 -0.000629 Ry/Bohr/e siesta: 12 -92229.7580 -92229.7217 -92229.7305 0.0063 -3.3939 Dipole moment in unit cell = 0.0000 0.0000 1.3556 D Electric field for dipole correction = -0.000000 -0.000000 -0.000653 Ry/Bohr/e siesta: 13 -92229.7566 -92229.7406 -92229.7494 0.0020 -3.3929 Dipole moment in unit cell = 0.0000 0.0000 1.3763 D Electric field for dipole correction = -0.000000 -0.000000 -0.000663 Ry/Bohr/e siesta: 14 -92229.7565 -92229.7421 -92229.7509 0.0013 -3.3940 Dipole moment in unit cell = 0.0000 0.0000 1.3992 D Electric field for dipole correction = -0.000000 -0.000000 -0.000674 Ry/Bohr/e siesta: 15 -92229.7562 -92229.7467 -92229.7556 0.0011 -3.3942 Dipole moment in unit cell = 0.0000 0.0000 1.3891 D Electric field for dipole correction = -0.000000 -0.000000 -0.000670 Ry/Bohr/e siesta: 16 -92229.7563 -92229.7501 -92229.7589 0.0007 -3.3933 Dipole moment in unit cell = 0.0000 0.0000 1.3867 D Electric field for dipole correction = -0.000000 -0.000000 -0.000668 Ry/Bohr/e siesta: 17 -92229.7563 -92229.7541 -92229.7630 0.0003 -3.3934 Dipole moment in unit cell = 0.0000 0.0000 1.3891 D Electric field for dipole correction = -0.000000 -0.000000 -0.000670 Ry/Bohr/e siesta: E_KS(eV) = -92229.7545 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 7.472008 -6.539761 0.519978 ---------------------------------------- Max 1.375479 Res 0.388607 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.822916 constrained Stress-tensor-Voigt (kbar): -31.36 -45.19 -27.34 -0.62 -0.38 0.59 (Free)E + p*V (eV/cell) -92164.0594 Target enthalpy (eV/cell) -92229.7633 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.193 0.443 0.217 1.977 1.979 1.970 1.982 1.971 0.007 0.004 0.001 0.002 0.008 0.235 0.173 0.223 2 11.216 0.441 0.225 1.977 1.978 1.969 1.979 1.969 0.008 0.004 0.002 0.004 0.009 0.237 0.180 0.234 3 11.202 0.480 0.202 1.975 1.978 1.974 1.980 1.974 0.007 0.005 0.002 0.003 0.009 0.244 0.158 0.209 4 11.326 0.469 0.247 1.976 1.974 1.971 1.968 1.965 0.009 0.006 0.005 0.006 0.009 0.231 0.237 0.254 5 11.190 0.435 0.219 1.978 1.979 1.969 1.983 1.970 0.007 0.004 0.001 0.002 0.008 0.232 0.177 0.226 6 11.209 0.451 0.215 1.978 1.979 1.970 1.982 1.970 0.007 0.003 0.001 0.003 0.008 0.234 0.179 0.229 13 11.198 0.370 0.228 1.981 1.974 1.975 1.981 1.974 0.004 0.007 0.007 0.005 0.006 0.222 0.238 0.226 15 11.191 0.339 0.240 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.006 0.003 0.005 0.241 0.241 0.220 17 11.201 0.360 0.228 1.981 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.223 19 11.183 0.330 0.246 1.981 1.971 1.977 1.982 1.970 0.003 0.006 0.007 0.003 0.005 0.242 0.241 0.217 21 11.185 0.302 0.288 1.982 1.974 1.967 1.976 1.976 0.003 0.007 0.006 0.005 0.005 0.228 0.231 0.234 23 11.186 0.330 0.248 1.982 1.972 1.977 1.982 1.970 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.218 25 11.178 0.333 0.246 1.979 1.975 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.234 0.225 0.230 26 11.185 0.337 0.246 1.979 1.974 1.977 1.981 1.973 0.005 0.005 0.005 0.004 0.007 0.236 0.226 0.230 27 11.188 0.343 0.242 1.979 1.974 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.235 0.227 0.231 28 11.180 0.329 0.251 1.979 1.974 1.977 1.981 1.974 0.005 0.005 0.005 0.004 0.006 0.238 0.227 0.225 29 11.186 0.342 0.245 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.235 0.223 0.231 30 11.186 0.340 0.245 1.979 1.974 1.977 1.981 1.973 0.005 0.005 0.005 0.004 0.007 0.237 0.226 0.228 37 11.167 0.323 0.246 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.228 0.232 0.227 39 11.160 0.309 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.231 0.225 41 11.162 0.308 0.255 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.227 0.234 0.228 43 11.159 0.309 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.230 0.224 45 11.156 0.303 0.258 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.005 0.005 0.227 0.232 0.227 47 11.160 0.310 0.253 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.231 0.225 49 11.169 0.315 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.227 0.227 50 11.170 0.316 0.252 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.228 0.226 51 11.170 0.315 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.227 0.227 52 11.170 0.316 0.252 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.228 0.226 53 11.170 0.315 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.238 0.227 0.228 54 11.170 0.316 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.226 61 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 11.155 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 67 11.156 0.306 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 71 11.155 0.305 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 74 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.806 1.870 -0.044 1.708 1.873 1.672 -0.084 -0.140 -0.083 0.008 0.006 0.006 0.006 0.006 8 6.782 1.881 -0.047 1.703 1.825 1.684 -0.086 -0.125 -0.083 0.008 0.005 0.006 0.006 0.006 9 6.793 1.870 -0.043 1.697 1.863 1.676 -0.079 -0.134 -0.088 0.008 0.006 0.006 0.006 0.006 10 6.765 1.834 -0.031 1.757 1.758 1.708 -0.101 -0.099 -0.089 0.008 0.004 0.005 0.006 0.005 11 6.804 1.870 -0.044 1.707 1.876 1.670 -0.084 -0.141 -0.082 0.008 0.006 0.006 0.007 0.006 12 6.806 1.869 -0.044 1.690 1.885 1.686 -0.084 -0.143 -0.084 0.008 0.006 0.006 0.006 0.006 14 6.809 1.869 -0.048 1.742 1.741 1.780 -0.097 -0.104 -0.108 0.008 0.006 0.006 0.008 0.007 16 6.818 1.870 -0.049 1.723 1.742 1.803 -0.091 -0.102 -0.114 0.009 0.006 0.006 0.008 0.007 18 6.814 1.869 -0.049 1.729 1.744 1.792 -0.094 -0.103 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.808 1.872 -0.049 1.714 1.737 1.800 -0.088 -0.100 -0.114 0.009 0.006 0.005 0.008 0.007 22 6.772 1.875 -0.048 1.727 1.718 1.762 -0.095 -0.098 -0.104 0.008 0.006 0.006 0.007 0.007 24 6.806 1.872 -0.048 1.712 1.738 1.798 -0.087 -0.100 -0.113 0.009 0.006 0.005 0.008 0.007 31 6.827 1.860 -0.046 1.777 1.748 1.772 -0.108 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.835 1.860 -0.047 1.769 1.776 1.763 -0.105 -0.112 -0.105 0.008 0.007 0.007 0.008 0.006 33 6.828 1.859 -0.046 1.766 1.767 1.766 -0.105 -0.110 -0.105 0.008 0.007 0.006 0.008 0.006 34 6.836 1.860 -0.048 1.772 1.777 1.761 -0.105 -0.112 -0.105 0.008 0.007 0.007 0.008 0.006 35 6.846 1.860 -0.049 1.792 1.747 1.784 -0.113 -0.103 -0.110 0.009 0.007 0.007 0.009 0.006 36 6.836 1.860 -0.047 1.770 1.776 1.763 -0.105 -0.112 -0.106 0.008 0.007 0.007 0.008 0.006 38 6.842 1.857 -0.046 1.765 1.773 1.779 -0.105 -0.109 -0.109 0.008 0.007 0.006 0.009 0.006 40 6.843 1.857 -0.046 1.760 1.772 1.787 -0.103 -0.109 -0.111 0.009 0.007 0.006 0.009 0.006 42 6.842 1.858 -0.047 1.764 1.775 1.779 -0.105 -0.110 -0.109 0.009 0.007 0.006 0.009 0.006 44 6.843 1.857 -0.047 1.758 1.772 1.788 -0.103 -0.109 -0.111 0.009 0.007 0.006 0.009 0.006 46 6.844 1.857 -0.047 1.763 1.778 1.779 -0.105 -0.110 -0.109 0.009 0.007 0.006 0.009 0.006 48 6.843 1.857 -0.046 1.759 1.772 1.787 -0.103 -0.109 -0.111 0.009 0.007 0.006 0.009 0.006 55 6.842 1.856 -0.046 1.772 1.764 1.782 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 56 6.842 1.856 -0.046 1.773 1.767 1.779 -0.108 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.843 1.856 -0.046 1.774 1.765 1.782 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.842 1.856 -0.046 1.772 1.767 1.779 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.845 1.856 -0.046 1.775 1.765 1.783 -0.109 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.842 1.856 -0.046 1.772 1.768 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.047 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.859 -0.047 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.858 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.047 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.644 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.670 1.546 0.011 0.184 0.337 0.267 0.018 0.020 0.051 0.044 0.042 0.060 0.049 0.041 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 868 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 1.00013520 0.66352220 0.37243155 1 1 Zn 0.50266836 0.66332822 0.37263068 1 2 Zn 1.00022155 0.32954144 0.37269421 1 3 Zn 0.50432617 0.32477375 0.37581610 1 4 Zn 0.99994200 0.99493297 0.37234749 1 5 Zn 0.50177527 0.99583307 0.37236881 1 6 Zn 0.68360756 0.66274084 0.37753459 2 7 O 0.18193033 0.66057024 0.37929925 2 8 O 0.69104673 0.32966417 0.37657556 2 9 O 0.19189072 0.33855450 0.38559112 2 10 O 0.68263472 0.99683346 0.37762956 2 11 O 0.18045939 0.99720073 0.37817439 2 12 O 0.23709074 0.15890925 0.34679627 1 13 Zn 0.42960990 0.16221945 0.34656265 2 14 O 0.73215967 0.82911905 0.34733127 1 15 Zn 0.93017022 0.82981805 0.34780578 2 16 O 0.23310401 0.82993499 0.34772047 1 17 Zn 0.42925251 0.83022865 0.34793094 2 18 O 0.73246824 0.49726349 0.34707375 1 19 Zn 0.93208469 0.49660677 0.34796368 2 20 O 0.23297101 0.50569975 0.34278451 1 21 Zn 0.42830932 0.49797145 0.34729425 2 22 O 0.73278695 0.16100320 0.34708925 1 23 Zn 0.93217937 0.16345318 0.34794264 2 24 O 0.49486553 0.16239390 0.28073603 1 25 Zn 0.99406108 0.82918521 0.28067526 1 26 Zn 0.49459856 0.82907049 0.28091776 1 27 Zn 0.99334220 0.49591953 0.28024740 1 28 Zn 0.49522429 0.49575196 0.28012527 1 29 Zn 0.99366055 0.16221991 0.28035240 1 30 Zn 0.18340974 0.16467351 0.28210678 2 31 O 0.68411204 0.82980885 0.28132007 2 32 O 0.18348847 0.82940772 0.28166261 2 33 O 0.68438915 0.49648245 0.28138256 2 34 O 0.18246861 0.49539677 0.28115386 2 35 O 0.68430014 0.16315502 0.28136103 2 36 O 0.24268881 0.99570323 0.25003332 1 37 Zn 0.43226883 0.99636948 0.25109253 2 38 O 0.74172313 0.66241639 0.25015845 1 39 Zn 0.93284609 0.66324183 0.25127662 2 40 O 0.24283096 0.66268766 0.24978631 1 41 Zn 0.43214780 0.66342238 0.25114775 2 42 O 0.74171966 0.32911874 0.25020966 1 43 Zn 0.93294703 0.32989339 0.25129025 2 44 O 0.24328040 0.32886020 0.24947442 1 45 Zn 0.43232627 0.32963967 0.25117986 2 46 O 0.74167360 0.99556555 0.25021487 1 47 Zn 0.93276474 0.99641637 0.25125160 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.30661998 0.40884583 0.42592737 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 1.5427 D Electric field for dipole correction = -0.000000 -0.000000 -0.000744 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.7571 -92229.7480 -92229.7568 0.0235 -3.3949 Dipole moment in unit cell = -0.0000 -0.0000 -0.5231 D Electric field for dipole correction = 0.000000 0.000000 0.000252 Ry/Bohr/e siesta: 2 -92229.9299 -92229.7418 -92229.7512 0.0613 -3.4641 Dipole moment in unit cell = 0.0000 0.0000 1.3436 D Electric field for dipole correction = -0.000000 -0.000000 -0.000648 Ry/Bohr/e siesta: 3 -92229.7571 -92229.7494 -92229.7580 0.0222 -3.3890 Dipole moment in unit cell = 0.0000 0.0000 1.3640 D Electric field for dipole correction = -0.000000 -0.000000 -0.000657 Ry/Bohr/e siesta: 4 -92229.7569 -92229.7493 -92229.7582 0.0221 -3.3896 Dipole moment in unit cell = 0.0000 0.0000 1.3382 D Electric field for dipole correction = -0.000000 -0.000000 -0.000645 Ry/Bohr/e siesta: 5 -92229.7581 -92229.7543 -92229.7632 0.0074 -3.4004 Dipole moment in unit cell = 0.0000 0.0000 1.3981 D Electric field for dipole correction = -0.000000 -0.000000 -0.000674 Ry/Bohr/e siesta: 6 -92229.7575 -92229.7545 -92229.7632 0.0054 -3.4020 Dipole moment in unit cell = 0.0000 0.0000 1.4368 D Electric field for dipole correction = -0.000000 -0.000000 -0.000692 Ry/Bohr/e siesta: 7 -92229.7564 -92229.7554 -92229.7642 0.0012 -3.3957 Dipole moment in unit cell = 0.0000 0.0000 1.3892 D Electric field for dipole correction = -0.000000 -0.000000 -0.000670 Ry/Bohr/e siesta: 8 -92229.7566 -92229.7557 -92229.7647 0.0010 -3.3932 Dipole moment in unit cell = 0.0000 0.0000 1.3968 D Electric field for dipole correction = -0.000000 -0.000000 -0.000673 Ry/Bohr/e siesta: 9 -92229.7566 -92229.7560 -92229.7649 0.0003 -3.3930 Dipole moment in unit cell = 0.0000 0.0000 1.3986 D Electric field for dipole correction = -0.000000 -0.000000 -0.000674 Ry/Bohr/e siesta: E_KS(eV) = -92229.7560 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 7.463304 -6.589230 0.447704 ---------------------------------------- Max 1.375620 Res 0.387567 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.789297 constrained Stress-tensor-Voigt (kbar): -31.38 -45.12 -27.36 -0.58 -0.36 0.64 (Free)E + p*V (eV/cell) -92164.0724 Target enthalpy (eV/cell) -92229.7649 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.193 0.443 0.217 1.977 1.979 1.970 1.982 1.971 0.007 0.004 0.001 0.002 0.008 0.235 0.173 0.223 2 11.216 0.441 0.225 1.977 1.978 1.969 1.979 1.969 0.008 0.004 0.002 0.004 0.009 0.237 0.180 0.234 3 11.202 0.480 0.202 1.975 1.978 1.974 1.980 1.974 0.008 0.005 0.002 0.003 0.009 0.243 0.158 0.210 4 11.326 0.468 0.247 1.976 1.973 1.971 1.968 1.965 0.009 0.006 0.005 0.006 0.009 0.231 0.237 0.254 5 11.191 0.435 0.219 1.978 1.979 1.969 1.983 1.970 0.007 0.004 0.001 0.002 0.008 0.232 0.177 0.226 6 11.210 0.451 0.214 1.978 1.979 1.970 1.982 1.970 0.007 0.004 0.001 0.003 0.008 0.233 0.179 0.229 13 11.198 0.369 0.228 1.981 1.974 1.975 1.981 1.974 0.004 0.007 0.007 0.005 0.006 0.222 0.238 0.226 15 11.191 0.339 0.240 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.006 0.003 0.005 0.241 0.241 0.220 17 11.201 0.360 0.228 1.981 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.223 19 11.183 0.330 0.246 1.981 1.971 1.977 1.982 1.970 0.003 0.006 0.007 0.003 0.005 0.242 0.241 0.217 21 11.184 0.301 0.288 1.982 1.974 1.967 1.976 1.976 0.003 0.007 0.006 0.005 0.005 0.228 0.231 0.234 23 11.186 0.330 0.247 1.982 1.972 1.977 1.982 1.970 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.218 25 11.178 0.333 0.247 1.979 1.975 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.234 0.225 0.230 26 11.184 0.337 0.246 1.979 1.974 1.977 1.981 1.973 0.005 0.005 0.005 0.004 0.007 0.236 0.226 0.230 27 11.187 0.342 0.242 1.979 1.974 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.235 0.227 0.231 28 11.179 0.329 0.251 1.979 1.974 1.977 1.981 1.974 0.005 0.005 0.005 0.004 0.006 0.238 0.227 0.225 29 11.186 0.341 0.245 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.235 0.223 0.231 30 11.185 0.340 0.245 1.979 1.974 1.977 1.981 1.973 0.005 0.005 0.005 0.004 0.007 0.237 0.226 0.228 37 11.167 0.323 0.246 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.228 0.232 0.227 39 11.160 0.309 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.231 0.225 41 11.162 0.308 0.255 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.228 0.234 0.228 43 11.159 0.309 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.230 0.224 45 11.156 0.303 0.258 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.005 0.005 0.227 0.232 0.227 47 11.160 0.310 0.253 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.231 0.225 49 11.169 0.315 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.227 50 11.170 0.315 0.252 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.228 0.226 51 11.170 0.315 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.227 0.227 52 11.170 0.315 0.252 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.228 0.226 53 11.170 0.315 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.238 0.227 0.228 54 11.170 0.316 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.226 61 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 63 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 11.155 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 67 11.156 0.306 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 71 11.155 0.305 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.218 74 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.806 1.870 -0.044 1.708 1.874 1.672 -0.084 -0.140 -0.083 0.008 0.006 0.006 0.006 0.006 8 6.783 1.880 -0.047 1.704 1.825 1.684 -0.086 -0.126 -0.083 0.008 0.005 0.006 0.006 0.006 9 6.793 1.870 -0.043 1.698 1.863 1.676 -0.080 -0.134 -0.088 0.008 0.006 0.006 0.006 0.006 10 6.763 1.834 -0.031 1.757 1.756 1.707 -0.101 -0.098 -0.089 0.008 0.004 0.005 0.006 0.005 11 6.805 1.870 -0.044 1.707 1.876 1.670 -0.084 -0.141 -0.082 0.008 0.006 0.006 0.007 0.006 12 6.806 1.868 -0.044 1.691 1.885 1.686 -0.084 -0.143 -0.084 0.008 0.006 0.006 0.006 0.006 14 6.810 1.869 -0.048 1.742 1.740 1.780 -0.097 -0.104 -0.108 0.008 0.006 0.006 0.008 0.007 16 6.818 1.870 -0.049 1.723 1.741 1.803 -0.091 -0.102 -0.114 0.009 0.006 0.006 0.008 0.007 18 6.814 1.869 -0.049 1.730 1.743 1.793 -0.094 -0.103 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.808 1.872 -0.049 1.715 1.737 1.801 -0.088 -0.100 -0.114 0.009 0.006 0.005 0.008 0.007 22 6.772 1.875 -0.048 1.728 1.718 1.762 -0.095 -0.097 -0.104 0.008 0.006 0.006 0.007 0.007 24 6.806 1.872 -0.048 1.713 1.738 1.799 -0.088 -0.100 -0.113 0.009 0.006 0.005 0.008 0.007 31 6.827 1.860 -0.046 1.777 1.749 1.772 -0.108 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.835 1.860 -0.047 1.769 1.776 1.763 -0.105 -0.112 -0.105 0.008 0.007 0.007 0.008 0.006 33 6.828 1.858 -0.046 1.767 1.767 1.766 -0.105 -0.110 -0.105 0.008 0.007 0.006 0.008 0.006 34 6.836 1.860 -0.048 1.772 1.777 1.762 -0.105 -0.112 -0.105 0.008 0.007 0.007 0.008 0.006 35 6.846 1.860 -0.049 1.792 1.747 1.784 -0.113 -0.103 -0.110 0.009 0.007 0.007 0.009 0.006 36 6.836 1.860 -0.047 1.770 1.776 1.763 -0.105 -0.112 -0.106 0.008 0.007 0.007 0.008 0.006 38 6.842 1.857 -0.046 1.765 1.773 1.779 -0.105 -0.109 -0.109 0.008 0.007 0.006 0.009 0.006 40 6.843 1.857 -0.046 1.760 1.772 1.787 -0.103 -0.109 -0.111 0.009 0.007 0.006 0.009 0.006 42 6.842 1.857 -0.047 1.764 1.775 1.779 -0.105 -0.110 -0.109 0.009 0.007 0.006 0.009 0.006 44 6.843 1.857 -0.047 1.758 1.772 1.788 -0.103 -0.109 -0.111 0.009 0.007 0.006 0.009 0.006 46 6.844 1.857 -0.047 1.763 1.778 1.780 -0.105 -0.110 -0.109 0.009 0.007 0.006 0.009 0.006 48 6.843 1.857 -0.046 1.759 1.772 1.787 -0.103 -0.109 -0.111 0.009 0.007 0.006 0.009 0.006 55 6.842 1.856 -0.046 1.772 1.764 1.782 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 56 6.842 1.856 -0.046 1.773 1.767 1.779 -0.108 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.843 1.856 -0.046 1.774 1.765 1.782 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.842 1.856 -0.046 1.772 1.767 1.779 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.845 1.856 -0.046 1.775 1.765 1.783 -0.109 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.842 1.856 -0.046 1.772 1.768 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.859 -0.047 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.858 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.047 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.644 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.675 1.551 0.011 0.184 0.337 0.267 0.018 0.020 0.051 0.044 0.042 0.059 0.049 0.040 mulliken: Qtot = 867.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0565 * Maximum dynamic memory allocated = 868 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 1.00019832 0.66340398 0.37270463 1 1 Zn 0.50486517 0.66260395 0.37260057 1 2 Zn 1.00298784 0.32884663 0.37288664 1 3 Zn 0.50888333 0.32758268 0.37658764 1 4 Zn 0.99938995 0.99479141 0.37252470 1 5 Zn 0.50378118 0.99479062 0.37237801 1 6 Zn 0.68620729 0.66224018 0.37958847 2 7 O 0.18566737 0.65915690 0.38196236 2 8 O 0.69039672 0.32828552 0.37873870 2 9 O 0.19407517 0.33988820 0.38845028 2 10 O 0.68507057 0.99516370 0.37960007 2 11 O 0.18355891 0.99733283 0.38018926 2 12 O 0.23585311 0.16032229 0.34739320 1 13 Zn 0.42831435 0.16378510 0.34692437 2 14 O 0.73498442 0.82883471 0.34793984 1 15 Zn 0.92692701 0.82803621 0.34755129 2 16 O 0.23515462 0.82835349 0.34904989 1 17 Zn 0.42612870 0.82854570 0.34799365 2 18 O 0.73591592 0.49707830 0.34708954 1 19 Zn 0.93151830 0.49435678 0.34787619 2 20 O 0.23534661 0.50752945 0.34224556 1 21 Zn 0.42597963 0.49261948 0.34801452 2 22 O 0.73665508 0.16057291 0.34711666 1 23 Zn 0.93176990 0.16381850 0.34802268 2 24 O 0.49484619 0.16183774 0.28134851 1 25 Zn 0.99382822 0.82870973 0.28167792 1 26 Zn 0.49408336 0.82875602 0.28203679 1 27 Zn 0.99205013 0.49547112 0.28104057 1 28 Zn 0.49498600 0.49511180 0.28093811 1 29 Zn 0.99374224 0.16179852 0.28122382 1 30 Zn 0.18519894 0.16459761 0.28382363 2 31 O 0.68509636 0.82858116 0.28264341 2 32 O 0.18523486 0.82804923 0.28316787 2 33 O 0.68563117 0.49559712 0.28253078 2 34 O 0.18296818 0.49386042 0.28104838 2 35 O 0.68553685 0.16190973 0.28253100 2 36 O 0.24354638 0.99514376 0.25016555 1 37 Zn 0.43315400 0.99528022 0.25138098 2 38 O 0.74316463 0.66194726 0.25012508 1 39 Zn 0.93321512 0.66235227 0.25132233 2 40 O 0.24399447 0.66292539 0.24941474 1 41 Zn 0.43294407 0.66228851 0.25138691 2 42 O 0.74320452 0.32839186 0.25024315 1 43 Zn 0.93325042 0.32864447 0.25128290 2 44 O 0.24477836 0.32736418 0.24890628 1 45 Zn 0.43328198 0.32850376 0.25132261 2 46 O 0.74302347 0.99514411 0.25019183 1 47 Zn 0.93314027 0.99514605 0.25130633 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.29700459 0.40720909 0.42430747 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 -0.0306 D Electric field for dipole correction = 0.000000 0.000000 0.000015 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.2228 -92229.1916 -92229.2005 0.1550 -3.5512 Dipole moment in unit cell = 0.0000 0.0000 7.1648 D Electric field for dipole correction = -0.000000 -0.000000 -0.003453 Ry/Bohr/e siesta: 2 -92233.0034 -92229.3923 -92229.4006 0.2799 -3.7823 Dipole moment in unit cell = 0.0000 0.0000 1.1174 D Electric field for dipole correction = -0.000000 -0.000000 -0.000539 Ry/Bohr/e siesta: 3 -92230.0562 -92229.3476 -92229.3632 0.0820 -3.4774 Dipole moment in unit cell = 0.0000 0.0000 1.6511 D Electric field for dipole correction = -0.000000 -0.000000 -0.000796 Ry/Bohr/e siesta: 4 -92230.0454 -92229.4134 -92229.4214 0.0641 -3.4509 Dipole moment in unit cell = 0.0000 0.0000 1.4256 D Electric field for dipole correction = -0.000000 -0.000000 -0.000687 Ry/Bohr/e siesta: 5 -92230.0283 -92229.4534 -92229.4614 0.0576 -3.4345 Dipole moment in unit cell = 0.0000 0.0000 0.9689 D Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e siesta: 6 -92230.0302 -92229.6106 -92229.6187 0.0354 -3.3845 Dipole moment in unit cell = 0.0000 0.0000 0.9422 D Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e siesta: 7 -92230.0307 -92229.6101 -92229.6184 0.0354 -3.3844 Dipole moment in unit cell = 0.0000 0.0000 1.2726 D Electric field for dipole correction = -0.000000 -0.000000 -0.000613 Ry/Bohr/e siesta: 8 -92230.0101 -92229.8294 -92229.8378 0.0147 -3.4416 Dipole moment in unit cell = 0.0000 0.0000 1.1710 D Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e siesta: 9 -92230.0104 -92229.8453 -92229.8535 0.0136 -3.4398 Dipole moment in unit cell = 0.0000 0.0000 1.0265 D Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e siesta: 10 -92230.0014 -92229.9388 -92229.9470 0.0083 -3.4410 Dipole moment in unit cell = 0.0000 0.0000 0.9731 D Electric field for dipole correction = -0.000000 -0.000000 -0.000469 Ry/Bohr/e siesta: 11 -92230.0016 -92229.9486 -92229.9568 0.0055 -3.4420 Dipole moment in unit cell = 0.0000 0.0000 0.9803 D Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e siesta: 12 -92230.0006 -92229.9679 -92229.9761 0.0016 -3.4400 Dipole moment in unit cell = 0.0000 0.0000 1.0014 D Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e siesta: 13 -92230.0004 -92229.9713 -92229.9795 0.0016 -3.4396 Dipole moment in unit cell = 0.0000 0.0000 1.0070 D Electric field for dipole correction = -0.000000 -0.000000 -0.000485 Ry/Bohr/e siesta: 14 -92230.0003 -92229.9836 -92229.9918 0.0006 -3.4385 Dipole moment in unit cell = 0.0000 0.0000 1.0096 D Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e siesta: 15 -92230.0003 -92229.9850 -92229.9932 0.0006 -3.4385 Dipole moment in unit cell = 0.0000 0.0000 1.0126 D Electric field for dipole correction = -0.000000 -0.000000 -0.000488 Ry/Bohr/e siesta: 16 -92230.0002 -92229.9935 -92230.0017 0.0004 -3.4391 Dipole moment in unit cell = 0.0000 0.0000 1.0074 D Electric field for dipole correction = -0.000000 -0.000000 -0.000486 Ry/Bohr/e siesta: E_KS(eV) = -92229.9927 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.562060 -5.484940 1.464178 ---------------------------------------- Max 2.611225 Res 0.460712 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.611225 constrained Stress-tensor-Voigt (kbar): -31.66 -39.80 -27.73 -0.69 -0.80 -0.76 (Free)E + p*V (eV/cell) -92167.2593 Target enthalpy (eV/cell) -92230.0009 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.209 0.470 0.208 1.978 1.980 1.972 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.234 0.169 0.222 2 11.232 0.465 0.216 1.977 1.980 1.970 1.979 1.970 0.008 0.004 0.002 0.004 0.009 0.236 0.178 0.233 3 11.205 0.486 0.203 1.975 1.979 1.975 1.978 1.974 0.007 0.005 0.003 0.003 0.010 0.243 0.156 0.208 4 11.307 0.457 0.243 1.976 1.976 1.971 1.969 1.964 0.009 0.006 0.005 0.007 0.008 0.229 0.233 0.255 5 11.209 0.462 0.210 1.978 1.980 1.971 1.983 1.972 0.007 0.004 0.001 0.002 0.008 0.231 0.174 0.226 6 11.221 0.468 0.209 1.979 1.981 1.971 1.982 1.970 0.008 0.003 0.002 0.003 0.008 0.233 0.177 0.228 13 11.200 0.367 0.234 1.981 1.974 1.973 1.981 1.974 0.003 0.007 0.007 0.005 0.005 0.219 0.238 0.230 15 11.191 0.330 0.244 1.982 1.973 1.977 1.982 1.972 0.003 0.006 0.006 0.003 0.005 0.243 0.243 0.222 17 11.204 0.359 0.230 1.982 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.240 0.225 19 11.192 0.338 0.241 1.982 1.973 1.976 1.981 1.972 0.003 0.006 0.007 0.003 0.005 0.244 0.241 0.219 21 11.200 0.321 0.286 1.983 1.973 1.965 1.976 1.976 0.003 0.007 0.006 0.006 0.005 0.223 0.232 0.237 23 11.190 0.337 0.241 1.982 1.973 1.977 1.981 1.972 0.003 0.006 0.007 0.003 0.005 0.244 0.242 0.217 25 11.180 0.340 0.241 1.979 1.975 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.233 0.227 0.229 26 11.192 0.350 0.239 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.226 0.230 27 11.191 0.349 0.237 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.235 0.227 0.231 28 11.183 0.337 0.246 1.979 1.973 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.225 29 11.191 0.353 0.239 1.979 1.974 1.977 1.980 1.973 0.005 0.005 0.005 0.005 0.007 0.235 0.223 0.231 30 11.193 0.353 0.239 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.237 0.225 0.228 37 11.180 0.346 0.235 1.981 1.976 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.227 39 11.168 0.324 0.246 1.981 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.232 0.225 41 11.170 0.321 0.250 1.981 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.005 0.006 0.227 0.234 0.228 43 11.167 0.323 0.247 1.981 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.231 0.225 45 11.160 0.312 0.254 1.981 1.976 1.974 1.979 1.974 0.004 0.005 0.006 0.005 0.005 0.226 0.231 0.227 47 11.169 0.326 0.245 1.981 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.231 0.232 0.225 49 11.170 0.319 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.227 0.227 50 11.169 0.317 0.251 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.227 0.226 51 11.170 0.319 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.237 0.227 0.227 52 11.169 0.317 0.252 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.227 0.225 53 11.171 0.317 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.237 0.227 0.228 54 11.170 0.319 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.227 0.226 61 11.157 0.306 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.157 0.307 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 65 11.156 0.306 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.157 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.156 0.305 0.257 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.229 0.230 71 11.156 0.306 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 74 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 77 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.194 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 85 11.211 0.483 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.223 0.169 0.229 87 11.210 0.482 0.190 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.211 0.483 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.223 0.169 0.229 91 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.211 0.483 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.223 0.169 0.229 95 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.790 1.877 -0.045 1.710 1.864 1.654 -0.084 -0.138 -0.079 0.008 0.006 0.006 0.006 0.006 8 6.757 1.889 -0.047 1.697 1.800 1.671 -0.083 -0.118 -0.081 0.007 0.005 0.006 0.006 0.005 9 6.788 1.874 -0.044 1.707 1.856 1.664 -0.084 -0.133 -0.081 0.008 0.005 0.006 0.006 0.006 10 6.837 1.853 -0.046 1.779 1.803 1.749 -0.107 -0.118 -0.104 0.007 0.004 0.005 0.006 0.005 11 6.791 1.876 -0.045 1.709 1.868 1.653 -0.085 -0.139 -0.079 0.008 0.006 0.006 0.006 0.006 12 6.786 1.875 -0.043 1.680 1.879 1.670 -0.082 -0.142 -0.082 0.007 0.006 0.006 0.006 0.005 14 6.800 1.866 -0.045 1.742 1.740 1.769 -0.098 -0.103 -0.105 0.008 0.006 0.005 0.008 0.006 16 6.820 1.871 -0.051 1.729 1.747 1.796 -0.095 -0.103 -0.112 0.009 0.006 0.006 0.008 0.007 18 6.816 1.869 -0.049 1.735 1.751 1.784 -0.097 -0.104 -0.108 0.009 0.006 0.005 0.008 0.007 20 6.809 1.872 -0.050 1.721 1.741 1.794 -0.091 -0.101 -0.112 0.009 0.006 0.005 0.008 0.007 22 6.776 1.876 -0.050 1.736 1.730 1.750 -0.098 -0.100 -0.101 0.008 0.006 0.006 0.008 0.007 24 6.811 1.873 -0.050 1.718 1.744 1.794 -0.090 -0.102 -0.113 0.009 0.006 0.006 0.008 0.007 31 6.821 1.861 -0.046 1.782 1.733 1.773 -0.109 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.826 1.860 -0.046 1.770 1.766 1.760 -0.105 -0.109 -0.105 0.008 0.007 0.006 0.008 0.006 33 6.817 1.859 -0.044 1.765 1.756 1.763 -0.105 -0.107 -0.104 0.008 0.007 0.006 0.008 0.006 34 6.831 1.861 -0.047 1.775 1.767 1.761 -0.106 -0.109 -0.106 0.008 0.007 0.007 0.008 0.006 35 6.836 1.860 -0.048 1.792 1.734 1.782 -0.113 -0.099 -0.110 0.008 0.007 0.007 0.009 0.006 36 6.832 1.860 -0.047 1.772 1.767 1.765 -0.106 -0.109 -0.106 0.008 0.007 0.007 0.008 0.006 38 6.839 1.858 -0.046 1.765 1.772 1.777 -0.105 -0.109 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.841 1.858 -0.047 1.762 1.770 1.784 -0.104 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 42 6.839 1.858 -0.047 1.765 1.772 1.777 -0.105 -0.109 -0.108 0.008 0.007 0.006 0.009 0.006 44 6.841 1.858 -0.047 1.760 1.771 1.785 -0.103 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 46 6.844 1.858 -0.047 1.765 1.777 1.777 -0.105 -0.110 -0.108 0.008 0.007 0.006 0.009 0.006 48 6.839 1.858 -0.046 1.761 1.769 1.783 -0.103 -0.109 -0.110 0.008 0.007 0.006 0.009 0.006 55 6.839 1.857 -0.046 1.772 1.760 1.783 -0.107 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 56 6.841 1.856 -0.046 1.772 1.765 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.844 1.857 -0.046 1.774 1.764 1.783 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.840 1.856 -0.046 1.772 1.765 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.846 1.857 -0.047 1.776 1.764 1.784 -0.109 -0.106 -0.111 0.009 0.007 0.007 0.009 0.006 60 6.841 1.856 -0.046 1.772 1.765 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.842 1.859 -0.048 1.766 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.048 1.766 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.048 1.766 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.720 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.720 1.814 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.874 1.644 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.566 1.449 0.017 0.184 0.331 0.264 0.021 0.013 0.043 0.045 0.043 0.064 0.046 0.047 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 868 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 1.00017524 0.66344720 0.37260480 1 1 Zn 0.50406208 0.66286872 0.37261158 1 2 Zn 1.00197657 0.32910063 0.37281629 1 3 Zn 0.50721737 0.32655582 0.37630559 1 4 Zn 0.99959176 0.99484316 0.37245992 1 5 Zn 0.50304788 0.99517171 0.37237465 1 6 Zn 0.68525691 0.66242321 0.37883764 2 7 O 0.18430122 0.65967358 0.38098881 2 8 O 0.69063434 0.32878951 0.37794792 2 9 O 0.19327660 0.33940064 0.38740506 2 10 O 0.68418010 0.99577411 0.37887971 2 11 O 0.18242582 0.99728454 0.37945268 2 12 O 0.23630555 0.15980572 0.34717498 1 13 Zn 0.42878796 0.16321275 0.34679214 2 14 O 0.73395178 0.82893866 0.34771737 1 15 Zn 0.92811263 0.82868759 0.34764432 2 16 O 0.23440498 0.82893164 0.34856389 1 17 Zn 0.42727067 0.82916094 0.34797072 2 18 O 0.73465555 0.49714600 0.34708377 1 19 Zn 0.93172535 0.49517931 0.34790817 2 20 O 0.23447816 0.50686057 0.34244259 1 21 Zn 0.42683130 0.49457600 0.34775121 2 22 O 0.73524101 0.16073021 0.34710664 1 23 Zn 0.93191958 0.16368495 0.34799342 2 24 O 0.49485326 0.16204106 0.28112461 1 25 Zn 0.99391335 0.82888355 0.28131138 1 26 Zn 0.49427170 0.82887098 0.28162771 1 27 Zn 0.99252247 0.49563505 0.28075061 1 28 Zn 0.49507311 0.49534582 0.28064096 1 29 Zn 0.99371238 0.16195257 0.28090526 1 30 Zn 0.18454486 0.16462536 0.28319600 2 31 O 0.68473652 0.82902997 0.28215964 2 32 O 0.18459644 0.82854585 0.28261759 2 33 O 0.68517713 0.49592077 0.28211103 2 34 O 0.18278556 0.49442207 0.28108694 2 35 O 0.68508474 0.16236497 0.28210329 2 36 O 0.24323288 0.99534829 0.25011721 1 37 Zn 0.43283041 0.99567842 0.25127553 2 38 O 0.74263766 0.66211876 0.25013728 1 39 Zn 0.93308022 0.66267747 0.25130562 2 40 O 0.24356913 0.66283848 0.24955057 1 41 Zn 0.43265298 0.66270302 0.25129948 2 42 O 0.74266170 0.32865759 0.25023091 1 43 Zn 0.93313951 0.32910104 0.25128559 2 44 O 0.24423075 0.32791108 0.24911397 1 45 Zn 0.43293260 0.32891902 0.25127042 2 46 O 0.74253000 0.99529817 0.25020025 1 47 Zn 0.93300298 0.99561044 0.25128632 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.30051968 0.40780744 0.42489965 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 1.7877 D Electric field for dipole correction = -0.000000 -0.000000 -0.000862 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.1011 -92230.2802 -92230.2884 0.0632 -3.4001 Dipole moment in unit cell = -0.0000 -0.0000 -4.8000 D Electric field for dipole correction = 0.000000 0.000000 0.002313 Ry/Bohr/e siesta: 2 -92231.3188 -92229.8200 -92229.8287 0.1796 -3.9582 Dipole moment in unit cell = 0.0000 0.0000 0.6605 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 3 -92230.0831 -92230.2412 -92230.2498 0.0342 -3.4091 Dipole moment in unit cell = 0.0000 0.0000 0.8590 D Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e siesta: 4 -92230.0766 -92230.2472 -92230.2557 0.0338 -3.4032 Dipole moment in unit cell = 0.0000 0.0000 0.5679 D Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e siesta: 5 -92230.0833 -92230.2101 -92230.2185 0.0283 -3.4250 Dipole moment in unit cell = 0.0000 0.0000 1.1484 D Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e siesta: 6 -92230.0752 -92230.1379 -92230.1463 0.0138 -3.4533 Dipole moment in unit cell = 0.0000 0.0000 1.3526 D Electric field for dipole correction = -0.000000 -0.000000 -0.000652 Ry/Bohr/e siesta: 7 -92230.0736 -92230.1305 -92230.1387 0.0123 -3.4541 Dipole moment in unit cell = 0.0000 0.0000 1.2208 D Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e siesta: 8 -92230.0646 -92230.0671 -92230.0753 0.0061 -3.4221 Dipole moment in unit cell = 0.0000 0.0000 1.1384 D Electric field for dipole correction = -0.000000 -0.000000 -0.000549 Ry/Bohr/e siesta: 9 -92230.0646 -92230.0589 -92230.0671 0.0072 -3.4155 Dipole moment in unit cell = 0.0000 0.0000 1.2311 D Electric field for dipole correction = -0.000000 -0.000000 -0.000593 Ry/Bohr/e siesta: 10 -92230.0621 -92230.0514 -92230.0597 0.0026 -3.4165 Dipole moment in unit cell = 0.0000 0.0000 1.2145 D Electric field for dipole correction = -0.000000 -0.000000 -0.000585 Ry/Bohr/e siesta: 11 -92230.0621 -92230.0513 -92230.0596 0.0024 -3.4153 Dipole moment in unit cell = 0.0000 0.0000 1.2058 D Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e siesta: 12 -92230.0619 -92230.0553 -92230.0635 0.0007 -3.4158 Dipole moment in unit cell = 0.0000 0.0000 1.2092 D Electric field for dipole correction = -0.000000 -0.000000 -0.000583 Ry/Bohr/e siesta: 13 -92230.0619 -92230.0555 -92230.0637 0.0006 -3.4159 Dipole moment in unit cell = 0.0000 0.0000 1.2086 D Electric field for dipole correction = -0.000000 -0.000000 -0.000583 Ry/Bohr/e siesta: 14 -92230.0619 -92230.0585 -92230.0668 0.0004 -3.4158 Dipole moment in unit cell = 0.0000 0.0000 1.2092 D Electric field for dipole correction = -0.000000 -0.000000 -0.000583 Ry/Bohr/e siesta: E_KS(eV) = -92230.0586 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.492082 -5.863229 1.167617 ---------------------------------------- Max 1.404694 Res 0.381307 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.404694 constrained Stress-tensor-Voigt (kbar): -31.35 -41.60 -27.45 -0.55 -0.56 -0.10 (Free)E + p*V (eV/cell) -92166.5621 Target enthalpy (eV/cell) -92230.0669 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.204 0.461 0.211 1.978 1.980 1.971 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.234 0.171 0.222 2 11.227 0.457 0.219 1.977 1.979 1.970 1.979 1.969 0.008 0.004 0.002 0.004 0.009 0.236 0.179 0.233 3 11.204 0.485 0.202 1.975 1.979 1.975 1.979 1.974 0.007 0.005 0.003 0.003 0.009 0.243 0.157 0.208 4 11.313 0.459 0.245 1.976 1.975 1.971 1.968 1.964 0.009 0.006 0.005 0.006 0.009 0.230 0.234 0.255 5 11.203 0.453 0.213 1.978 1.980 1.970 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.175 0.226 6 11.217 0.462 0.211 1.978 1.980 1.970 1.982 1.970 0.007 0.003 0.001 0.003 0.008 0.233 0.178 0.229 13 11.199 0.369 0.232 1.981 1.974 1.974 1.981 1.974 0.003 0.007 0.007 0.005 0.005 0.220 0.238 0.229 15 11.191 0.334 0.242 1.982 1.973 1.977 1.982 1.972 0.003 0.006 0.006 0.003 0.005 0.242 0.242 0.221 17 11.203 0.360 0.229 1.982 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.240 0.225 19 11.188 0.335 0.242 1.982 1.972 1.977 1.982 1.971 0.003 0.006 0.007 0.003 0.005 0.243 0.241 0.218 21 11.194 0.313 0.287 1.983 1.974 1.966 1.976 1.976 0.003 0.007 0.006 0.005 0.005 0.225 0.232 0.236 23 11.188 0.334 0.243 1.982 1.972 1.977 1.982 1.971 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 25 11.179 0.338 0.243 1.979 1.975 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.234 0.226 0.229 26 11.189 0.345 0.241 1.979 1.974 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.226 0.230 27 11.190 0.347 0.239 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.227 0.231 28 11.182 0.335 0.248 1.979 1.974 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.238 0.226 0.225 29 11.189 0.349 0.241 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.235 0.223 0.231 30 11.191 0.348 0.241 1.979 1.974 1.977 1.981 1.974 0.005 0.005 0.005 0.004 0.007 0.237 0.225 0.228 37 11.175 0.338 0.239 1.981 1.976 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.227 39 11.165 0.319 0.249 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.231 0.225 41 11.167 0.316 0.252 1.980 1.976 1.975 1.980 1.974 0.004 0.005 0.005 0.005 0.006 0.227 0.234 0.228 43 11.164 0.318 0.249 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.231 0.225 45 11.159 0.309 0.255 1.980 1.976 1.974 1.979 1.974 0.004 0.005 0.006 0.005 0.005 0.227 0.232 0.227 47 11.166 0.320 0.248 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.231 0.225 49 11.169 0.317 0.251 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.227 0.227 50 11.169 0.317 0.251 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.237 0.227 0.226 51 11.170 0.317 0.251 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.227 0.227 52 11.170 0.316 0.252 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.238 0.227 0.226 53 11.171 0.316 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.227 0.228 54 11.170 0.318 0.251 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.237 0.228 0.226 61 11.157 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 65 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.156 0.305 0.257 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 71 11.156 0.306 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 74 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.194 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 85 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.223 0.169 0.229 91 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.796 1.874 -0.045 1.709 1.868 1.660 -0.084 -0.139 -0.080 0.008 0.006 0.006 0.006 0.006 8 6.767 1.886 -0.047 1.700 1.809 1.676 -0.084 -0.121 -0.082 0.007 0.005 0.006 0.006 0.005 9 6.790 1.872 -0.044 1.704 1.859 1.668 -0.083 -0.134 -0.083 0.008 0.006 0.006 0.006 0.006 10 6.805 1.843 -0.039 1.770 1.784 1.732 -0.104 -0.110 -0.098 0.007 0.004 0.005 0.006 0.005 11 6.796 1.874 -0.044 1.709 1.871 1.659 -0.084 -0.140 -0.080 0.008 0.006 0.006 0.006 0.006 12 6.794 1.873 -0.043 1.684 1.882 1.676 -0.083 -0.142 -0.083 0.008 0.006 0.006 0.006 0.005 14 6.803 1.867 -0.046 1.742 1.739 1.774 -0.098 -0.103 -0.106 0.008 0.006 0.006 0.008 0.007 16 6.819 1.871 -0.050 1.727 1.745 1.799 -0.093 -0.103 -0.113 0.009 0.006 0.006 0.008 0.007 18 6.815 1.869 -0.049 1.733 1.748 1.787 -0.096 -0.104 -0.109 0.009 0.006 0.005 0.008 0.007 20 6.809 1.872 -0.049 1.718 1.739 1.796 -0.090 -0.101 -0.113 0.009 0.006 0.005 0.008 0.007 22 6.775 1.876 -0.049 1.732 1.725 1.755 -0.097 -0.099 -0.102 0.008 0.006 0.006 0.008 0.007 24 6.809 1.873 -0.050 1.716 1.742 1.796 -0.089 -0.101 -0.113 0.009 0.006 0.005 0.008 0.007 31 6.823 1.861 -0.046 1.780 1.739 1.773 -0.109 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.829 1.860 -0.046 1.770 1.770 1.761 -0.105 -0.110 -0.105 0.008 0.007 0.006 0.008 0.006 33 6.821 1.859 -0.045 1.765 1.760 1.764 -0.105 -0.108 -0.104 0.008 0.007 0.006 0.008 0.006 34 6.833 1.861 -0.047 1.774 1.770 1.761 -0.106 -0.110 -0.106 0.008 0.007 0.007 0.008 0.006 35 6.839 1.860 -0.048 1.792 1.739 1.783 -0.113 -0.100 -0.110 0.009 0.007 0.007 0.009 0.006 36 6.833 1.860 -0.047 1.772 1.770 1.764 -0.106 -0.110 -0.106 0.008 0.007 0.007 0.008 0.006 38 6.840 1.858 -0.046 1.765 1.772 1.778 -0.105 -0.109 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.842 1.858 -0.047 1.761 1.771 1.785 -0.103 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 42 6.840 1.858 -0.047 1.765 1.773 1.778 -0.105 -0.110 -0.108 0.008 0.007 0.006 0.009 0.006 44 6.842 1.858 -0.047 1.760 1.771 1.786 -0.103 -0.109 -0.111 0.009 0.007 0.006 0.009 0.006 46 6.844 1.858 -0.047 1.764 1.777 1.778 -0.105 -0.110 -0.108 0.009 0.007 0.006 0.009 0.006 48 6.840 1.858 -0.046 1.760 1.770 1.784 -0.103 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 55 6.840 1.857 -0.046 1.772 1.762 1.782 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 56 6.841 1.856 -0.046 1.772 1.766 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.844 1.856 -0.046 1.774 1.764 1.783 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.841 1.856 -0.046 1.772 1.766 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.845 1.857 -0.046 1.776 1.764 1.784 -0.109 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.841 1.856 -0.046 1.772 1.766 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.047 1.766 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.859 -0.047 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.047 1.766 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.047 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.644 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.037 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.608 1.489 0.014 0.183 0.332 0.263 0.020 0.016 0.047 0.045 0.043 0.062 0.047 0.045 mulliken: Qtot = 867.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0358 * Maximum dynamic memory allocated = 868 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 1.00103013 0.66307619 0.37334513 1 1 Zn 0.50539608 0.66187206 0.37298543 1 2 Zn 1.00358615 0.32881662 0.37335106 1 3 Zn 0.50873441 0.32813839 0.37683415 1 4 Zn 1.00017214 0.99432446 0.37315600 1 5 Zn 0.50463011 0.99537200 0.37274446 1 6 Zn 0.68584509 0.66184341 0.38017846 2 7 O 0.18549937 0.65764810 0.38248139 2 8 O 0.68909464 0.32840649 0.37923798 2 9 O 0.18757383 0.33653010 0.38657887 2 10 O 0.68519330 0.99532000 0.38012352 2 11 O 0.18304760 0.99792904 0.38072999 2 12 O 0.23650072 0.16010922 0.34771556 1 13 Zn 0.42862599 0.16467892 0.34703146 2 14 O 0.73611133 0.82879404 0.34829539 1 15 Zn 0.92741905 0.82793182 0.34712569 2 16 O 0.23593783 0.82866950 0.34942886 1 17 Zn 0.42647997 0.82787937 0.34765736 2 18 O 0.73704688 0.49605686 0.34733825 1 19 Zn 0.93267812 0.49375288 0.34751645 2 20 O 0.23658105 0.50798379 0.34221432 1 21 Zn 0.42628878 0.49198232 0.34786335 2 22 O 0.73713474 0.16091164 0.34735038 1 23 Zn 0.93281003 0.16449886 0.34768727 2 24 O 0.49455008 0.16186189 0.28199398 1 25 Zn 0.99393607 0.82864929 0.28234599 1 26 Zn 0.49402190 0.82882203 0.28285278 1 27 Zn 0.99151468 0.49533989 0.28147542 1 28 Zn 0.49470847 0.49491180 0.28146581 1 29 Zn 0.99378948 0.16167721 0.28173483 1 30 Zn 0.18515716 0.16480628 0.28413300 2 31 O 0.68480705 0.82841062 0.28301953 2 32 O 0.18532024 0.82780905 0.28369250 2 33 O 0.68533209 0.49544980 0.28282141 2 34 O 0.18279342 0.49362135 0.28102581 2 35 O 0.68548124 0.16175367 0.28282074 2 36 O 0.24341060 0.99509742 0.25047235 1 37 Zn 0.43359307 0.99506939 0.25136031 2 38 O 0.74338358 0.66218070 0.25021252 1 39 Zn 0.93369793 0.66230570 0.25124415 2 40 O 0.24387950 0.66338845 0.24930067 1 41 Zn 0.43359339 0.66199740 0.25142796 2 42 O 0.74341536 0.32826616 0.25034996 1 43 Zn 0.93369718 0.32831019 0.25119197 2 44 O 0.24457580 0.32697587 0.24884448 1 45 Zn 0.43395747 0.32851891 0.25124109 2 46 O 0.74319764 0.99496085 0.25030253 1 47 Zn 0.93376985 0.99509449 0.25128273 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.30138325 0.41017747 0.42600327 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 2.6138 D Electric field for dipole correction = -0.000000 -0.000000 -0.001260 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.4808 -92229.4841 -92229.4924 0.1011 -3.5136 Dipole moment in unit cell = -0.0000 -0.0000 -12.2518 D Electric field for dipole correction = 0.000000 0.000000 0.005905 Ry/Bohr/e siesta: 2 -92239.5144 -92229.4060 -92229.4155 1.0317 -3.8326 Dipole moment in unit cell = 0.0000 0.0000 2.0803 D Electric field for dipole correction = -0.000000 -0.000000 -0.001003 Ry/Bohr/e siesta: 3 -92230.4290 -92229.5210 -92229.6064 0.0868 -3.4733 Dipole moment in unit cell = 0.0000 0.0000 0.8152 D Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e siesta: 4 -92230.3883 -92229.6048 -92229.6134 0.0585 -3.4288 Dipole moment in unit cell = 0.0000 0.0000 0.9343 D Electric field for dipole correction = -0.000000 -0.000000 -0.000450 Ry/Bohr/e siesta: 5 -92230.3859 -92229.6043 -92229.6127 0.0586 -3.4296 Dipole moment in unit cell = 0.0000 0.0000 1.4253 D Electric field for dipole correction = -0.000000 -0.000000 -0.000687 Ry/Bohr/e siesta: 6 -92230.3731 -92229.9617 -92229.9701 0.0304 -3.4497 Dipole moment in unit cell = 0.0000 0.0000 1.1131 D Electric field for dipole correction = -0.000000 -0.000000 -0.000537 Ry/Bohr/e siesta: 7 -92230.3800 -92230.1055 -92230.1138 0.0173 -3.4440 Dipole moment in unit cell = 0.0000 0.0000 1.3588 D Electric field for dipole correction = -0.000000 -0.000000 -0.000655 Ry/Bohr/e siesta: 8 -92230.3736 -92230.2111 -92230.2194 0.0112 -3.4430 Dipole moment in unit cell = 0.0000 0.0000 1.2273 D Electric field for dipole correction = -0.000000 -0.000000 -0.000592 Ry/Bohr/e siesta: 9 -92230.3681 -92230.3092 -92230.3175 0.0079 -3.4266 Dipole moment in unit cell = 0.0000 0.0000 1.2566 D Electric field for dipole correction = -0.000000 -0.000000 -0.000606 Ry/Bohr/e siesta: 10 -92230.3665 -92230.3322 -92230.3405 0.0040 -3.4283 Dipole moment in unit cell = 0.0000 0.0000 1.2050 D Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e siesta: 11 -92230.3661 -92230.3464 -92230.3547 0.0021 -3.4282 Dipole moment in unit cell = 0.0000 0.0000 1.2202 D Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e siesta: 12 -92230.3660 -92230.3537 -92230.3620 0.0012 -3.4298 Dipole moment in unit cell = 0.0000 0.0000 1.1883 D Electric field for dipole correction = -0.000000 -0.000000 -0.000573 Ry/Bohr/e siesta: 13 -92230.3660 -92230.3549 -92230.3633 0.0008 -3.4295 Dipole moment in unit cell = 0.0000 0.0000 1.1901 D Electric field for dipole correction = -0.000000 -0.000000 -0.000574 Ry/Bohr/e siesta: 14 -92230.3659 -92230.3607 -92230.3690 0.0003 -3.4297 Dipole moment in unit cell = 0.0000 0.0000 1.1894 D Electric field for dipole correction = -0.000000 -0.000000 -0.000573 Ry/Bohr/e siesta: E_KS(eV) = -92230.3611 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.970061 -5.304155 1.552657 ---------------------------------------- Max 1.377749 Res 0.351562 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.492951 constrained Stress-tensor-Voigt (kbar): -30.97 -37.26 -26.23 0.09 -0.25 0.61 (Free)E + p*V (eV/cell) -92170.6239 Target enthalpy (eV/cell) -92230.3694 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.214 0.477 0.205 1.978 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.234 0.169 0.221 2 11.237 0.469 0.217 1.977 1.980 1.971 1.979 1.969 0.008 0.004 0.002 0.004 0.009 0.235 0.180 0.233 3 11.186 0.459 0.210 1.976 1.979 1.974 1.977 1.973 0.007 0.005 0.003 0.003 0.009 0.240 0.160 0.210 4 11.302 0.446 0.252 1.976 1.975 1.970 1.967 1.963 0.009 0.006 0.005 0.007 0.008 0.230 0.234 0.254 5 11.214 0.468 0.208 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.175 0.225 6 11.229 0.479 0.206 1.979 1.981 1.971 1.982 1.970 0.008 0.003 0.002 0.003 0.008 0.233 0.178 0.228 13 11.193 0.360 0.234 1.982 1.974 1.974 1.981 1.974 0.003 0.007 0.007 0.005 0.005 0.222 0.238 0.227 15 11.193 0.336 0.241 1.982 1.973 1.977 1.982 1.972 0.003 0.006 0.006 0.003 0.005 0.243 0.243 0.221 17 11.208 0.366 0.226 1.982 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.225 19 11.196 0.345 0.237 1.982 1.973 1.977 1.981 1.972 0.003 0.006 0.007 0.004 0.005 0.243 0.242 0.220 21 11.194 0.316 0.285 1.983 1.973 1.966 1.976 1.976 0.003 0.007 0.006 0.006 0.005 0.224 0.233 0.235 23 11.194 0.343 0.238 1.982 1.973 1.977 1.981 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.218 25 11.182 0.344 0.239 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.234 0.227 0.229 26 11.190 0.347 0.239 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.189 0.348 0.237 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.227 0.231 28 11.180 0.334 0.246 1.980 1.973 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.226 29 11.190 0.351 0.239 1.980 1.974 1.977 1.980 1.973 0.005 0.005 0.005 0.005 0.007 0.236 0.222 0.231 30 11.189 0.347 0.240 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.184 0.354 0.230 1.981 1.976 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.227 39 11.171 0.330 0.242 1.981 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.231 0.232 0.225 41 11.173 0.327 0.246 1.981 1.976 1.975 1.979 1.975 0.004 0.005 0.005 0.005 0.006 0.228 0.234 0.228 43 11.170 0.329 0.243 1.981 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.231 0.231 0.225 45 11.161 0.315 0.251 1.981 1.976 1.974 1.979 1.975 0.004 0.005 0.006 0.005 0.005 0.227 0.231 0.227 47 11.172 0.333 0.241 1.981 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.231 0.231 0.225 49 11.168 0.319 0.249 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.228 0.226 50 11.167 0.316 0.251 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.228 0.225 51 11.169 0.319 0.249 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.227 52 11.167 0.315 0.252 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.228 0.225 53 11.169 0.316 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.236 0.228 0.227 54 11.169 0.318 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.228 0.226 61 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.155 0.303 0.257 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 71 11.155 0.305 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 74 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.787 1.878 -0.045 1.712 1.864 1.648 -0.085 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 8 6.755 1.889 -0.047 1.700 1.798 1.668 -0.084 -0.118 -0.080 0.007 0.005 0.006 0.006 0.005 9 6.788 1.873 -0.044 1.710 1.853 1.663 -0.085 -0.133 -0.080 0.008 0.005 0.006 0.006 0.006 10 6.772 1.832 -0.031 1.768 1.766 1.699 -0.103 -0.102 -0.084 0.008 0.004 0.005 0.007 0.005 11 6.789 1.877 -0.045 1.710 1.868 1.649 -0.085 -0.139 -0.078 0.007 0.006 0.006 0.006 0.006 12 6.788 1.875 -0.044 1.687 1.879 1.666 -0.083 -0.142 -0.081 0.007 0.005 0.006 0.006 0.005 14 6.800 1.867 -0.046 1.742 1.736 1.773 -0.098 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 16 6.820 1.872 -0.051 1.735 1.743 1.796 -0.097 -0.102 -0.112 0.009 0.006 0.006 0.009 0.007 18 6.815 1.870 -0.050 1.738 1.749 1.783 -0.099 -0.103 -0.108 0.008 0.006 0.005 0.008 0.007 20 6.814 1.871 -0.050 1.728 1.738 1.799 -0.094 -0.101 -0.113 0.009 0.006 0.005 0.008 0.007 22 6.778 1.876 -0.050 1.739 1.726 1.753 -0.099 -0.100 -0.101 0.008 0.006 0.006 0.008 0.007 24 6.814 1.872 -0.050 1.724 1.741 1.799 -0.093 -0.101 -0.113 0.009 0.006 0.006 0.008 0.007 31 6.823 1.860 -0.046 1.781 1.737 1.773 -0.109 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.825 1.860 -0.046 1.770 1.764 1.760 -0.105 -0.109 -0.105 0.008 0.007 0.006 0.008 0.006 33 6.817 1.859 -0.044 1.766 1.753 1.764 -0.105 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 34 6.829 1.861 -0.047 1.775 1.764 1.760 -0.106 -0.108 -0.106 0.008 0.007 0.006 0.008 0.006 35 6.834 1.860 -0.047 1.790 1.735 1.782 -0.112 -0.099 -0.110 0.008 0.007 0.007 0.008 0.006 36 6.830 1.860 -0.047 1.773 1.764 1.765 -0.106 -0.109 -0.106 0.008 0.007 0.006 0.008 0.006 38 6.836 1.858 -0.046 1.766 1.767 1.775 -0.105 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.839 1.858 -0.046 1.763 1.768 1.783 -0.104 -0.108 -0.110 0.008 0.007 0.006 0.009 0.006 42 6.836 1.858 -0.046 1.765 1.767 1.776 -0.105 -0.109 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.841 1.858 -0.046 1.762 1.769 1.784 -0.104 -0.108 -0.110 0.008 0.007 0.006 0.009 0.006 46 6.841 1.858 -0.046 1.765 1.773 1.778 -0.105 -0.109 -0.108 0.008 0.007 0.007 0.009 0.006 48 6.837 1.858 -0.046 1.762 1.767 1.781 -0.104 -0.108 -0.109 0.008 0.007 0.006 0.009 0.006 55 6.838 1.857 -0.045 1.771 1.760 1.783 -0.107 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 56 6.841 1.856 -0.046 1.772 1.765 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.845 1.857 -0.046 1.775 1.763 1.784 -0.109 -0.106 -0.111 0.009 0.007 0.007 0.008 0.006 58 6.840 1.856 -0.045 1.771 1.765 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.846 1.857 -0.047 1.776 1.764 1.785 -0.109 -0.106 -0.111 0.009 0.007 0.007 0.009 0.006 60 6.840 1.856 -0.045 1.771 1.765 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.048 1.766 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.644 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.660 1.552 0.011 0.183 0.328 0.264 0.018 0.019 0.048 0.044 0.042 0.059 0.049 0.042 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 868 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 1.00239794 0.66248259 0.37452966 1 1 Zn 0.50753047 0.66027739 0.37358360 1 2 Zn 1.00616148 0.32836220 0.37420668 1 3 Zn 0.51116166 0.33067050 0.37767985 1 4 Zn 1.00110075 0.99349454 0.37426974 1 5 Zn 0.50716166 0.99569246 0.37333616 1 6 Zn 0.68678618 0.66091574 0.38232379 2 7 O 0.18741639 0.65440734 0.38486953 2 8 O 0.68663112 0.32779365 0.38130209 2 9 O 0.17844939 0.33193722 0.38525697 2 10 O 0.68681442 0.99459342 0.38211360 2 11 O 0.18404246 0.99896025 0.38277369 2 12 O 0.23681299 0.16059481 0.34858049 1 13 Zn 0.42836684 0.16702480 0.34741437 2 14 O 0.73956662 0.82856265 0.34922023 1 15 Zn 0.92630932 0.82672259 0.34629587 2 16 O 0.23839039 0.82825008 0.35081281 1 17 Zn 0.42521485 0.82582886 0.34715598 2 18 O 0.74087300 0.49431423 0.34774542 1 19 Zn 0.93420255 0.49147058 0.34688969 2 20 O 0.23994568 0.50978094 0.34184909 1 21 Zn 0.42542076 0.48783243 0.34804276 2 22 O 0.74016470 0.16120194 0.34774038 1 23 Zn 0.93423474 0.16580112 0.34719744 2 24 O 0.49406500 0.16157521 0.28338498 1 25 Zn 0.99397244 0.82827446 0.28400137 1 26 Zn 0.49362223 0.82874371 0.28481290 1 27 Zn 0.98990221 0.49486764 0.28263510 1 28 Zn 0.49412505 0.49421736 0.28278558 1 29 Zn 0.99391285 0.16123662 0.28306214 1 30 Zn 0.18613684 0.16509577 0.28563221 2 31 O 0.68491990 0.82741966 0.28439537 2 32 O 0.18647832 0.82663017 0.28541236 2 33 O 0.68558002 0.49469624 0.28395803 2 34 O 0.18280599 0.49234020 0.28092800 2 35 O 0.68611562 0.16077560 0.28396864 2 36 O 0.24369494 0.99469604 0.25104058 1 37 Zn 0.43481332 0.99409494 0.25149595 2 38 O 0.74457703 0.66227981 0.25033289 1 39 Zn 0.93468626 0.66171088 0.25114580 2 40 O 0.24437608 0.66426841 0.24890083 1 41 Zn 0.43509805 0.66086842 0.25163353 2 42 O 0.74462121 0.32763988 0.25054045 1 43 Zn 0.93458944 0.32704484 0.25104219 2 44 O 0.24512787 0.32547953 0.24841329 1 45 Zn 0.43559725 0.32787873 0.25119417 2 46 O 0.74426587 0.99442112 0.25046618 1 47 Zn 0.93499684 0.99426896 0.25127698 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.30276497 0.41396954 0.42776906 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 3.9916 D Electric field for dipole correction = -0.000000 -0.000000 -0.001924 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.3520 -92228.7914 -92228.7998 0.1600 -3.7595 Dipole moment in unit cell = -0.0000 -0.0000 -22.5516 D Electric field for dipole correction = 0.000000 0.000000 0.010869 Ry/Bohr/e siesta: 2 -92283.2165 -92226.8805 -92226.8985 2.1177 -3.1328 Dipole moment in unit cell = 0.0000 0.0000 3.3375 D Electric field for dipole correction = -0.000000 -0.000000 -0.001609 Ry/Bohr/e siesta: 3 -92230.2322 -92228.8226 -92228.8746 0.1429 -3.6753 Dipole moment in unit cell = 0.0000 0.0000 1.5711 D Electric field for dipole correction = -0.000000 -0.000000 -0.000757 Ry/Bohr/e siesta: 4 -92230.0373 -92228.8906 -92228.9041 0.0955 -3.5134 Dipole moment in unit cell = 0.0000 0.0000 0.8876 D Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e siesta: 5 -92230.0152 -92228.9219 -92228.9304 0.0751 -3.4813 Dipole moment in unit cell = 0.0000 0.0000 0.8956 D Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e siesta: 6 -92230.0091 -92228.9531 -92228.9616 0.0724 -3.4796 Dipole moment in unit cell = 0.0000 0.0000 1.0642 D Electric field for dipole correction = -0.000000 -0.000000 -0.000513 Ry/Bohr/e siesta: 7 -92229.9923 -92229.5595 -92229.5679 0.0198 -3.4546 Dipole moment in unit cell = 0.0000 0.0000 0.8344 D Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e siesta: 8 -92229.9921 -92229.5679 -92229.5766 0.0180 -3.4491 Dipole moment in unit cell = 0.0000 0.0000 1.1782 D Electric field for dipole correction = -0.000000 -0.000000 -0.000568 Ry/Bohr/e siesta: 9 -92229.9763 -92229.7704 -92229.7790 0.0093 -3.4636 Dipole moment in unit cell = 0.0000 0.0000 1.2482 D Electric field for dipole correction = -0.000000 -0.000000 -0.000602 Ry/Bohr/e siesta: 10 -92229.9752 -92229.8328 -92229.8413 0.0086 -3.4710 Dipole moment in unit cell = 0.0000 0.0000 1.1404 D Electric field for dipole correction = -0.000000 -0.000000 -0.000550 Ry/Bohr/e siesta: 11 -92229.9698 -92229.9074 -92229.9158 0.0045 -3.4571 Dipole moment in unit cell = 0.0000 0.0000 1.1289 D Electric field for dipole correction = -0.000000 -0.000000 -0.000544 Ry/Bohr/e siesta: 12 -92229.9697 -92229.9161 -92229.9246 0.0042 -3.4560 Dipole moment in unit cell = 0.0000 0.0000 1.1204 D Electric field for dipole correction = -0.000000 -0.000000 -0.000540 Ry/Bohr/e siesta: 13 -92229.9693 -92229.9363 -92229.9447 0.0016 -3.4624 Dipole moment in unit cell = 0.0000 0.0000 1.1109 D Electric field for dipole correction = -0.000000 -0.000000 -0.000535 Ry/Bohr/e siesta: 14 -92229.9692 -92229.9370 -92229.9454 0.0016 -3.4621 Dipole moment in unit cell = 0.0000 0.0000 1.1023 D Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e siesta: 15 -92229.9693 -92229.9525 -92229.9609 0.0007 -3.4608 Dipole moment in unit cell = 0.0000 0.0000 1.1042 D Electric field for dipole correction = -0.000000 -0.000000 -0.000532 Ry/Bohr/e siesta: 16 -92229.9692 -92229.9536 -92229.9621 0.0007 -3.4609 Dipole moment in unit cell = 0.0000 0.0000 1.1017 D Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e siesta: 17 -92229.9692 -92229.9643 -92229.9728 0.0003 -3.4607 Dipole moment in unit cell = 0.0000 0.0000 1.1023 D Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e siesta: E_KS(eV) = -92229.9647 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.653494 -4.534475 0.161934 ---------------------------------------- Max 2.984423 Res 0.475928 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.984423 constrained Stress-tensor-Voigt (kbar): -31.71 -31.15 -25.20 0.79 0.02 1.16 (Free)E + p*V (eV/cell) -92174.2750 Target enthalpy (eV/cell) -92229.9732 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.231 0.505 0.196 1.979 1.980 1.975 1.981 1.973 0.007 0.004 0.002 0.003 0.008 0.232 0.167 0.219 2 11.256 0.489 0.213 1.978 1.981 1.972 1.978 1.969 0.009 0.004 0.002 0.004 0.008 0.233 0.183 0.233 3 11.158 0.414 0.229 1.977 1.978 1.971 1.974 1.969 0.007 0.005 0.003 0.004 0.009 0.236 0.168 0.213 4 11.287 0.425 0.265 1.976 1.975 1.969 1.964 1.961 0.009 0.006 0.005 0.007 0.008 0.229 0.235 0.252 5 11.232 0.492 0.200 1.980 1.980 1.974 1.982 1.972 0.007 0.004 0.002 0.003 0.008 0.229 0.175 0.224 6 11.247 0.504 0.199 1.979 1.982 1.972 1.981 1.970 0.008 0.003 0.002 0.003 0.008 0.232 0.177 0.227 13 11.182 0.345 0.238 1.982 1.974 1.974 1.980 1.974 0.003 0.007 0.007 0.005 0.005 0.224 0.239 0.226 15 11.196 0.339 0.240 1.982 1.974 1.977 1.981 1.972 0.003 0.006 0.006 0.004 0.005 0.243 0.243 0.222 17 11.215 0.376 0.223 1.982 1.975 1.976 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.227 19 11.207 0.361 0.229 1.983 1.974 1.976 1.981 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.222 21 11.198 0.324 0.282 1.982 1.973 1.966 1.976 1.975 0.004 0.007 0.006 0.006 0.005 0.222 0.235 0.234 23 11.202 0.358 0.229 1.983 1.974 1.976 1.981 1.974 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.219 25 11.187 0.352 0.233 1.980 1.974 1.976 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.234 0.228 0.228 26 11.189 0.348 0.238 1.981 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.230 27 11.188 0.347 0.236 1.981 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.228 0.231 28 11.176 0.332 0.245 1.981 1.973 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.226 29 11.191 0.354 0.237 1.980 1.973 1.976 1.980 1.973 0.005 0.005 0.006 0.005 0.007 0.237 0.221 0.231 30 11.186 0.344 0.239 1.981 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.229 37 11.199 0.380 0.216 1.982 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.228 39 11.180 0.349 0.232 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.231 0.232 0.225 41 11.183 0.344 0.237 1.981 1.976 1.974 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.228 0.235 0.228 43 11.179 0.346 0.233 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.231 0.231 0.225 45 11.165 0.325 0.245 1.981 1.976 1.974 1.978 1.975 0.004 0.006 0.006 0.005 0.005 0.227 0.231 0.226 47 11.182 0.352 0.230 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.231 0.232 0.225 49 11.165 0.320 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.163 0.313 0.251 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 51 11.167 0.320 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.227 52 11.163 0.312 0.252 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.228 0.224 53 11.166 0.314 0.251 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.235 0.228 0.227 54 11.167 0.318 0.249 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 11.156 0.303 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.156 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 11.155 0.304 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 67 11.155 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.153 0.301 0.258 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.228 0.230 71 11.155 0.305 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.230 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.772 1.882 -0.045 1.714 1.856 1.629 -0.086 -0.136 -0.073 0.007 0.005 0.006 0.006 0.006 8 6.736 1.893 -0.047 1.699 1.781 1.654 -0.084 -0.113 -0.076 0.007 0.005 0.006 0.006 0.005 9 6.784 1.873 -0.043 1.718 1.842 1.654 -0.089 -0.131 -0.073 0.007 0.005 0.006 0.006 0.006 10 6.752 1.826 -0.026 1.770 1.757 1.657 -0.102 -0.097 -0.064 0.008 0.004 0.004 0.007 0.005 11 6.778 1.882 -0.045 1.713 1.861 1.634 -0.086 -0.138 -0.075 0.007 0.006 0.006 0.006 0.006 12 6.777 1.879 -0.044 1.690 1.874 1.651 -0.084 -0.141 -0.078 0.007 0.005 0.006 0.006 0.005 14 6.795 1.867 -0.045 1.741 1.732 1.771 -0.099 -0.100 -0.105 0.008 0.006 0.005 0.008 0.006 16 6.824 1.873 -0.053 1.747 1.741 1.791 -0.102 -0.102 -0.110 0.009 0.007 0.006 0.009 0.007 18 6.817 1.871 -0.051 1.746 1.750 1.778 -0.104 -0.102 -0.106 0.008 0.006 0.005 0.009 0.007 20 6.822 1.871 -0.051 1.743 1.736 1.801 -0.100 -0.101 -0.114 0.008 0.007 0.006 0.009 0.007 22 6.784 1.876 -0.051 1.749 1.727 1.751 -0.102 -0.101 -0.100 0.008 0.006 0.006 0.008 0.007 24 6.822 1.871 -0.051 1.737 1.740 1.802 -0.098 -0.101 -0.114 0.009 0.007 0.006 0.009 0.007 31 6.821 1.860 -0.045 1.782 1.734 1.773 -0.109 -0.102 -0.107 0.008 0.006 0.006 0.008 0.006 32 6.818 1.860 -0.044 1.771 1.755 1.758 -0.105 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 33 6.809 1.860 -0.043 1.767 1.741 1.764 -0.105 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 34 6.822 1.861 -0.046 1.777 1.755 1.759 -0.107 -0.106 -0.105 0.008 0.007 0.006 0.008 0.006 35 6.826 1.859 -0.045 1.787 1.729 1.779 -0.111 -0.097 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.825 1.860 -0.046 1.774 1.755 1.766 -0.106 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 38 6.828 1.858 -0.045 1.768 1.759 1.770 -0.105 -0.106 -0.106 0.008 0.007 0.006 0.008 0.006 40 6.835 1.858 -0.046 1.766 1.763 1.778 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.827 1.858 -0.044 1.766 1.759 1.772 -0.105 -0.107 -0.106 0.008 0.007 0.006 0.008 0.006 44 6.838 1.858 -0.046 1.766 1.766 1.780 -0.105 -0.108 -0.109 0.008 0.007 0.007 0.009 0.006 46 6.836 1.858 -0.046 1.767 1.766 1.777 -0.105 -0.107 -0.108 0.008 0.007 0.007 0.008 0.006 48 6.831 1.858 -0.045 1.765 1.761 1.775 -0.104 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.835 1.857 -0.045 1.768 1.757 1.783 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 56 6.839 1.856 -0.045 1.770 1.764 1.781 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.846 1.857 -0.047 1.776 1.762 1.787 -0.109 -0.106 -0.111 0.009 0.007 0.007 0.009 0.006 58 6.838 1.856 -0.045 1.769 1.763 1.781 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.848 1.857 -0.047 1.777 1.764 1.787 -0.109 -0.106 -0.111 0.009 0.007 0.007 0.009 0.006 60 6.839 1.856 -0.045 1.770 1.763 1.781 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.843 1.859 -0.048 1.767 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.047 1.766 1.782 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.859 -0.048 1.767 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.047 1.767 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.763 1.721 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.037 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.875 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.710 1.635 0.007 0.184 0.316 0.264 0.014 0.021 0.044 0.042 0.040 0.054 0.050 0.039 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 868 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 1.00121307 0.66299680 0.37350356 1 1 Zn 0.50568155 0.66165877 0.37306544 1 2 Zn 1.00393059 0.32875584 0.37346550 1 3 Zn 0.50905905 0.32847706 0.37694726 1 4 Zn 1.00029634 0.99421346 0.37330496 1 5 Zn 0.50496869 0.99541486 0.37282360 1 6 Zn 0.68597096 0.66171934 0.38046540 2 7 O 0.18575576 0.65721466 0.38280080 2 8 O 0.68876515 0.32832452 0.37951405 2 9 O 0.18635346 0.33591581 0.38640207 2 10 O 0.68541012 0.99522282 0.38038969 2 11 O 0.18318066 0.99806696 0.38100333 2 12 O 0.23654249 0.16017416 0.34783124 1 13 Zn 0.42859133 0.16499268 0.34708267 2 14 O 0.73657347 0.82876309 0.34841909 1 15 Zn 0.92727062 0.82777009 0.34701470 2 16 O 0.23626585 0.82861340 0.34961396 1 17 Zn 0.42631076 0.82760512 0.34759030 2 18 O 0.73755861 0.49582378 0.34739271 1 19 Zn 0.93288201 0.49344762 0.34743262 2 20 O 0.23703106 0.50822415 0.34216547 1 21 Zn 0.42617269 0.49142728 0.34788734 2 22 O 0.73753999 0.16095047 0.34740255 1 23 Zn 0.93300058 0.16467303 0.34762176 2 24 O 0.49448521 0.16182354 0.28218003 1 25 Zn 0.99394094 0.82859916 0.28256740 1 26 Zn 0.49396845 0.82881156 0.28311494 1 27 Zn 0.99129902 0.49527673 0.28163052 1 28 Zn 0.49463044 0.49481892 0.28164233 1 29 Zn 0.99380598 0.16161828 0.28191235 1 30 Zn 0.18528819 0.16484500 0.28433352 2 31 O 0.68482214 0.82827808 0.28320355 2 32 O 0.18547513 0.82765138 0.28392253 2 33 O 0.68536525 0.49534901 0.28297343 2 34 O 0.18279510 0.49345000 0.28101273 2 35 O 0.68556608 0.16162286 0.28297427 2 36 O 0.24344863 0.99504374 0.25054835 1 37 Zn 0.43375627 0.99493906 0.25137845 2 38 O 0.74354320 0.66219396 0.25022862 1 39 Zn 0.93383012 0.66222615 0.25123100 2 40 O 0.24394591 0.66350614 0.24924719 1 41 Zn 0.43379463 0.66184640 0.25145546 2 42 O 0.74357664 0.32818240 0.25037544 1 43 Zn 0.93381651 0.32814095 0.25117194 2 44 O 0.24464964 0.32677574 0.24878681 1 45 Zn 0.43417678 0.32843329 0.25123482 2 46 O 0.74334051 0.99488866 0.25032442 1 47 Zn 0.93393396 0.99498407 0.25128196 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.30156805 0.41068465 0.42623944 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 -0.4635 D Electric field for dipole correction = 0.000000 0.000000 0.000223 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.5744 -92231.2810 -92231.2895 0.1324 -3.4773 Dipole moment in unit cell = 0.0000 0.0000 19.8119 D Electric field for dipole correction = -0.000000 -0.000000 -0.009549 Ry/Bohr/e siesta: 2 -92281.9893 -92228.4532 -92228.4618 2.5564 -2.4694 Dipole moment in unit cell = -0.0000 -0.0000 -0.0833 D Electric field for dipole correction = 0.000000 0.000000 0.000040 Ry/Bohr/e siesta: 3 -92230.5176 -92231.2466 -92231.2847 0.1218 -3.4554 Dipole moment in unit cell = 0.0000 0.0000 1.3685 D Electric field for dipole correction = -0.000000 -0.000000 -0.000660 Ry/Bohr/e siesta: 4 -92230.4119 -92231.0923 -92231.1009 0.0767 -3.4450 Dipole moment in unit cell = 0.0000 0.0000 1.3185 D Electric field for dipole correction = -0.000000 -0.000000 -0.000635 Ry/Bohr/e siesta: 5 -92230.4104 -92231.0874 -92231.0957 0.0766 -3.4427 Dipole moment in unit cell = 0.0000 0.0000 0.7167 D Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e siesta: 6 -92230.4016 -92230.5546 -92230.5629 0.0154 -3.3997 Dipole moment in unit cell = 0.0000 0.0000 1.2089 D Electric field for dipole correction = -0.000000 -0.000000 -0.000583 Ry/Bohr/e siesta: 7 -92230.3921 -92230.5043 -92230.5128 0.0157 -3.4086 Dipole moment in unit cell = 0.0000 0.0000 1.1876 D Electric field for dipole correction = -0.000000 -0.000000 -0.000572 Ry/Bohr/e siesta: 8 -92230.3869 -92230.4993 -92230.5077 0.0139 -3.4129 Dipole moment in unit cell = 0.0000 0.0000 1.1426 D Electric field for dipole correction = -0.000000 -0.000000 -0.000551 Ry/Bohr/e siesta: 9 -92230.3784 -92230.3372 -92230.3457 0.0062 -3.4429 Dipole moment in unit cell = 0.0000 0.0000 1.1494 D Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e siesta: 10 -92230.3755 -92230.3345 -92230.3428 0.0040 -3.4390 Dipole moment in unit cell = 0.0000 0.0000 1.1345 D Electric field for dipole correction = -0.000000 -0.000000 -0.000547 Ry/Bohr/e siesta: 11 -92230.3747 -92230.3372 -92230.3455 0.0026 -3.4327 Dipole moment in unit cell = 0.0000 0.0000 1.1426 D Electric field for dipole correction = -0.000000 -0.000000 -0.000551 Ry/Bohr/e siesta: 12 -92230.3744 -92230.3501 -92230.3585 0.0017 -3.4324 Dipole moment in unit cell = 0.0000 0.0000 1.1660 D Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e siesta: 13 -92230.3743 -92230.3522 -92230.3606 0.0014 -3.4330 Dipole moment in unit cell = 0.0000 0.0000 1.1682 D Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e siesta: 14 -92230.3743 -92230.3649 -92230.3733 0.0006 -3.4323 Dipole moment in unit cell = 0.0000 0.0000 1.1715 D Electric field for dipole correction = -0.000000 -0.000000 -0.000565 Ry/Bohr/e siesta: 15 -92230.3743 -92230.3657 -92230.3740 0.0005 -3.4323 Dipole moment in unit cell = 0.0000 0.0000 1.1752 D Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e siesta: 16 -92230.3742 -92230.3719 -92230.3802 0.0003 -3.4331 Dipole moment in unit cell = 0.0000 0.0000 1.1746 D Electric field for dipole correction = -0.000000 -0.000000 -0.000566 Ry/Bohr/e siesta: E_KS(eV) = -92230.3720 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.802624 -5.185524 1.352445 ---------------------------------------- Max 1.378281 Res 0.358716 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.621117 constrained Stress-tensor-Voigt (kbar): -30.91 -36.39 -26.07 0.19 -0.19 0.72 (Free)E + p*V (eV/cell) -92171.3250 Target enthalpy (eV/cell) -92230.3804 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.216 0.480 0.204 1.978 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.234 0.169 0.221 2 11.240 0.471 0.216 1.978 1.980 1.971 1.979 1.969 0.008 0.004 0.002 0.004 0.009 0.235 0.181 0.233 3 11.183 0.453 0.212 1.976 1.979 1.974 1.977 1.973 0.007 0.005 0.003 0.003 0.009 0.240 0.161 0.211 4 11.300 0.443 0.254 1.976 1.975 1.970 1.966 1.963 0.009 0.006 0.005 0.007 0.008 0.230 0.234 0.253 5 11.216 0.471 0.207 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.230 0.175 0.225 6 11.231 0.482 0.205 1.979 1.981 1.971 1.982 1.970 0.008 0.003 0.002 0.003 0.008 0.233 0.178 0.228 13 11.191 0.358 0.234 1.982 1.974 1.974 1.981 1.974 0.003 0.007 0.007 0.005 0.005 0.222 0.238 0.227 15 11.194 0.337 0.241 1.982 1.973 1.977 1.982 1.972 0.003 0.006 0.006 0.003 0.005 0.243 0.243 0.221 17 11.209 0.367 0.226 1.982 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.226 19 11.197 0.348 0.236 1.982 1.973 1.977 1.981 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.220 21 11.195 0.317 0.285 1.983 1.973 1.966 1.976 1.976 0.003 0.007 0.006 0.006 0.005 0.224 0.233 0.235 23 11.195 0.345 0.236 1.982 1.973 1.977 1.981 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.218 25 11.183 0.345 0.238 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.234 0.227 0.229 26 11.189 0.347 0.239 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.189 0.348 0.237 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.227 0.231 28 11.180 0.334 0.246 1.980 1.973 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.226 29 11.190 0.351 0.239 1.980 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.007 0.236 0.222 0.231 30 11.189 0.347 0.240 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.186 0.358 0.228 1.981 1.976 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.228 39 11.172 0.333 0.241 1.981 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.231 0.232 0.225 41 11.175 0.329 0.245 1.981 1.976 1.975 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.228 0.234 0.228 43 11.171 0.331 0.242 1.981 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.231 0.231 0.225 45 11.162 0.316 0.251 1.981 1.976 1.974 1.979 1.975 0.004 0.005 0.006 0.005 0.005 0.227 0.231 0.227 47 11.174 0.335 0.239 1.981 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.231 0.231 0.225 49 11.168 0.319 0.249 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 50 11.166 0.315 0.251 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.228 0.225 51 11.169 0.319 0.249 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.227 52 11.166 0.315 0.252 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.228 0.225 53 11.169 0.315 0.252 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.236 0.228 0.227 54 11.169 0.318 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.228 0.226 61 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 11.156 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.156 0.306 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.155 0.303 0.257 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 71 11.155 0.305 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 74 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.785 1.878 -0.045 1.712 1.863 1.645 -0.085 -0.137 -0.077 0.007 0.006 0.006 0.006 0.006 8 6.753 1.889 -0.047 1.700 1.796 1.666 -0.084 -0.117 -0.079 0.007 0.005 0.006 0.006 0.005 9 6.787 1.873 -0.044 1.711 1.851 1.662 -0.086 -0.133 -0.079 0.008 0.005 0.006 0.006 0.006 10 6.767 1.830 -0.030 1.767 1.764 1.692 -0.102 -0.100 -0.081 0.008 0.004 0.004 0.007 0.005 11 6.787 1.878 -0.045 1.711 1.867 1.647 -0.085 -0.139 -0.078 0.007 0.006 0.006 0.006 0.006 12 6.786 1.876 -0.044 1.687 1.878 1.664 -0.083 -0.141 -0.080 0.007 0.005 0.006 0.006 0.005 14 6.799 1.867 -0.045 1.742 1.736 1.773 -0.098 -0.102 -0.106 0.008 0.006 0.005 0.008 0.006 16 6.821 1.872 -0.051 1.736 1.743 1.795 -0.098 -0.102 -0.112 0.009 0.006 0.006 0.009 0.007 18 6.815 1.870 -0.050 1.739 1.749 1.782 -0.100 -0.103 -0.108 0.008 0.006 0.005 0.008 0.007 20 6.815 1.871 -0.050 1.730 1.738 1.799 -0.095 -0.101 -0.113 0.009 0.006 0.005 0.008 0.007 22 6.779 1.876 -0.050 1.740 1.726 1.753 -0.099 -0.100 -0.101 0.008 0.006 0.006 0.008 0.007 24 6.815 1.872 -0.050 1.726 1.741 1.799 -0.093 -0.101 -0.113 0.009 0.006 0.006 0.008 0.007 31 6.822 1.860 -0.046 1.781 1.736 1.773 -0.109 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.824 1.860 -0.045 1.770 1.763 1.760 -0.105 -0.109 -0.105 0.008 0.007 0.006 0.008 0.006 33 6.816 1.859 -0.044 1.766 1.751 1.764 -0.105 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 34 6.828 1.861 -0.047 1.775 1.763 1.760 -0.107 -0.108 -0.106 0.008 0.007 0.006 0.008 0.006 35 6.833 1.859 -0.047 1.790 1.734 1.781 -0.112 -0.099 -0.109 0.008 0.007 0.007 0.008 0.006 36 6.829 1.860 -0.046 1.773 1.763 1.765 -0.106 -0.108 -0.106 0.008 0.007 0.006 0.008 0.006 38 6.835 1.858 -0.045 1.766 1.766 1.774 -0.105 -0.108 -0.107 0.008 0.007 0.006 0.008 0.006 40 6.839 1.858 -0.046 1.763 1.767 1.782 -0.104 -0.108 -0.109 0.008 0.007 0.006 0.009 0.006 42 6.834 1.858 -0.046 1.765 1.766 1.775 -0.105 -0.108 -0.107 0.008 0.007 0.006 0.008 0.006 44 6.840 1.858 -0.046 1.763 1.769 1.783 -0.104 -0.108 -0.110 0.008 0.007 0.006 0.009 0.006 46 6.840 1.858 -0.046 1.765 1.772 1.778 -0.105 -0.109 -0.108 0.008 0.007 0.007 0.009 0.006 48 6.836 1.858 -0.046 1.762 1.766 1.780 -0.104 -0.108 -0.109 0.008 0.007 0.006 0.008 0.006 55 6.838 1.857 -0.045 1.770 1.760 1.783 -0.107 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 56 6.840 1.856 -0.045 1.771 1.765 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.845 1.857 -0.046 1.775 1.763 1.785 -0.109 -0.106 -0.111 0.009 0.007 0.007 0.008 0.006 58 6.840 1.856 -0.045 1.771 1.764 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.847 1.857 -0.047 1.776 1.764 1.785 -0.109 -0.106 -0.111 0.009 0.007 0.007 0.009 0.006 60 6.840 1.856 -0.045 1.771 1.765 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.048 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.859 -0.047 1.766 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.669 1.564 0.010 0.183 0.327 0.264 0.018 0.020 0.048 0.044 0.042 0.059 0.049 0.042 mulliken: Qtot = 867.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0435 * Maximum dynamic memory allocated = 868 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 1.00375382 0.66179737 0.37416421 1 1 Zn 0.50581978 0.66022734 0.37346312 1 2 Zn 1.00275533 0.32846415 0.37391862 1 3 Zn 0.50807276 0.32790828 0.37734382 1 4 Zn 1.00210980 0.99397528 0.37401326 1 5 Zn 0.50528651 0.99600131 0.37317958 1 6 Zn 0.68698746 0.66019878 0.38201205 2 7 O 0.18637991 0.65357672 0.38482597 2 8 O 0.68968828 0.32818116 0.38118425 2 9 O 0.18547664 0.33557181 0.38643080 2 10 O 0.68712405 0.99568882 0.38189480 2 11 O 0.18279560 0.99796727 0.38254479 2 12 O 0.23729879 0.15997101 0.34950337 1 13 Zn 0.42974089 0.16604557 0.34799161 2 14 O 0.73536185 0.82805620 0.34982733 1 15 Zn 0.92996086 0.82710794 0.34691576 2 16 O 0.23519919 0.82911922 0.35069183 1 17 Zn 0.42847317 0.82655598 0.34777904 2 18 O 0.73817519 0.49444768 0.34879381 1 19 Zn 0.93532511 0.49353438 0.34717299 2 20 O 0.23662829 0.50899213 0.34220879 1 21 Zn 0.42720703 0.49067228 0.34820088 2 22 O 0.73769461 0.16122728 0.34877288 1 23 Zn 0.93506286 0.16427760 0.34744250 2 24 O 0.49427517 0.16160880 0.28397885 1 25 Zn 0.99458890 0.82817943 0.28388817 1 26 Zn 0.49410200 0.82828066 0.28419643 1 27 Zn 0.99019463 0.49455630 0.28288036 1 28 Zn 0.49465425 0.49416951 0.28328343 1 29 Zn 0.99427812 0.16121665 0.28341694 1 30 Zn 0.18559136 0.16473681 0.28495881 2 31 O 0.68490741 0.82791385 0.28417307 2 32 O 0.18600409 0.82687056 0.28529968 2 33 O 0.68539875 0.49496129 0.28369817 2 34 O 0.18257973 0.49330286 0.28087863 2 35 O 0.68582231 0.16112129 0.28369545 2 36 O 0.24331131 0.99490780 0.25157036 1 37 Zn 0.43483085 0.99437006 0.25160752 2 38 O 0.74369176 0.66217283 0.25064817 1 39 Zn 0.93527774 0.66242292 0.25130785 2 40 O 0.24412368 0.66388728 0.24917323 1 41 Zn 0.43527897 0.66153955 0.25179436 2 42 O 0.74371338 0.32778758 0.25075974 1 43 Zn 0.93510442 0.32721211 0.25116690 2 44 O 0.24465650 0.32589721 0.24896103 1 45 Zn 0.43565561 0.32802327 0.25127200 2 46 O 0.74367837 0.99412815 0.25081125 1 47 Zn 0.93572152 0.99447386 0.25149720 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.29932996 0.41251769 0.42655471 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 2.8471 D Electric field for dipole correction = -0.000000 -0.000000 -0.001372 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7017 -92229.7435 -92229.7518 0.0404 -3.5976 Dipole moment in unit cell = -0.0000 -0.0000 -12.4433 D Electric field for dipole correction = 0.000000 0.000000 0.005997 Ry/Bohr/e siesta: 2 -92241.4916 -92229.5494 -92229.5588 1.1746 -3.7274 Dipole moment in unit cell = 0.0000 0.0000 2.3632 D Electric field for dipole correction = -0.000000 -0.000000 -0.001139 Ry/Bohr/e siesta: 3 -92230.6501 -92229.7736 -92229.8530 0.0386 -3.5507 Dipole moment in unit cell = 0.0000 0.0000 0.6948 D Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e siesta: 4 -92230.5926 -92229.8654 -92229.8741 0.0322 -3.4483 Dipole moment in unit cell = 0.0000 0.0000 0.9525 D Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e siesta: 5 -92230.5863 -92229.8603 -92229.8687 0.0328 -3.4552 Dipole moment in unit cell = 0.0000 0.0000 1.3318 D Electric field for dipole correction = -0.000000 -0.000000 -0.000642 Ry/Bohr/e siesta: 6 -92230.5747 -92230.0084 -92230.0168 0.0255 -3.4634 Dipole moment in unit cell = 0.0000 0.0000 1.2268 D Electric field for dipole correction = -0.000000 -0.000000 -0.000591 Ry/Bohr/e siesta: 7 -92230.5793 -92230.2996 -92230.3079 0.0194 -3.4445 Dipole moment in unit cell = 0.0000 0.0000 1.4326 D Electric field for dipole correction = -0.000000 -0.000000 -0.000690 Ry/Bohr/e siesta: 8 -92230.5744 -92230.4272 -92230.4356 0.0150 -3.4603 Dipole moment in unit cell = 0.0000 0.0000 1.2278 D Electric field for dipole correction = -0.000000 -0.000000 -0.000592 Ry/Bohr/e siesta: 9 -92230.5721 -92230.4925 -92230.5009 0.0057 -3.4572 Dipole moment in unit cell = 0.0000 0.0000 1.2786 D Electric field for dipole correction = -0.000000 -0.000000 -0.000616 Ry/Bohr/e siesta: 10 -92230.5718 -92230.4990 -92230.5074 0.0051 -3.4593 Dipole moment in unit cell = 0.0000 0.0000 1.2079 D Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e siesta: 11 -92230.5700 -92230.5423 -92230.5506 0.0018 -3.4527 Dipole moment in unit cell = 0.0000 0.0000 1.2146 D Electric field for dipole correction = -0.000000 -0.000000 -0.000585 Ry/Bohr/e siesta: 12 -92230.5700 -92230.5440 -92230.5524 0.0017 -3.4532 Dipole moment in unit cell = 0.0000 0.0000 1.2110 D Electric field for dipole correction = -0.000000 -0.000000 -0.000584 Ry/Bohr/e siesta: 13 -92230.5699 -92230.5542 -92230.5625 0.0008 -3.4538 Dipole moment in unit cell = 0.0000 0.0000 1.2127 D Electric field for dipole correction = -0.000000 -0.000000 -0.000584 Ry/Bohr/e siesta: 14 -92230.5698 -92230.5603 -92230.5686 0.0004 -3.4532 Dipole moment in unit cell = 0.0000 0.0000 1.2039 D Electric field for dipole correction = -0.000000 -0.000000 -0.000580 Ry/Bohr/e siesta: E_KS(eV) = -92230.5624 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.620608 -4.304066 -1.118169 ---------------------------------------- Max 1.383516 Res 0.359022 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.679066 constrained Stress-tensor-Voigt (kbar): -28.42 -34.60 -25.07 0.08 -0.46 1.61 (Free)E + p*V (eV/cell) -92174.8529 Target enthalpy (eV/cell) -92230.5707 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.220 0.483 0.205 1.979 1.980 1.974 1.980 1.972 0.007 0.004 0.002 0.002 0.008 0.235 0.170 0.219 2 11.240 0.473 0.216 1.977 1.980 1.972 1.978 1.970 0.008 0.004 0.002 0.004 0.009 0.235 0.180 0.233 3 11.182 0.451 0.214 1.976 1.978 1.974 1.978 1.973 0.007 0.005 0.002 0.003 0.009 0.239 0.160 0.211 4 11.294 0.438 0.255 1.976 1.975 1.971 1.967 1.964 0.009 0.006 0.005 0.006 0.008 0.229 0.232 0.253 5 11.217 0.471 0.209 1.980 1.980 1.973 1.982 1.971 0.007 0.004 0.001 0.003 0.008 0.231 0.175 0.223 6 11.238 0.491 0.203 1.979 1.981 1.972 1.982 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.176 0.228 13 11.194 0.363 0.231 1.981 1.974 1.975 1.981 1.974 0.003 0.007 0.007 0.005 0.005 0.223 0.239 0.224 15 11.204 0.354 0.234 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.243 0.219 17 11.221 0.385 0.219 1.982 1.975 1.976 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.236 0.241 0.225 19 11.206 0.358 0.232 1.982 1.973 1.977 1.981 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.218 21 11.201 0.330 0.280 1.983 1.973 1.966 1.976 1.977 0.003 0.007 0.006 0.006 0.005 0.222 0.233 0.234 23 11.204 0.356 0.234 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.243 0.217 25 11.189 0.353 0.233 1.981 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.226 0.230 26 11.187 0.343 0.241 1.980 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.227 0.229 27 11.189 0.346 0.237 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.227 0.231 28 11.178 0.332 0.246 1.981 1.973 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.238 0.226 0.226 29 11.193 0.354 0.236 1.980 1.974 1.976 1.980 1.973 0.005 0.005 0.006 0.005 0.007 0.237 0.222 0.232 30 11.186 0.342 0.241 1.981 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.195 0.376 0.218 1.982 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.232 0.228 39 11.179 0.349 0.231 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.225 41 11.179 0.341 0.238 1.981 1.976 1.974 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.226 0.234 0.228 43 11.178 0.347 0.233 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.225 45 11.165 0.327 0.244 1.981 1.976 1.974 1.979 1.975 0.004 0.005 0.006 0.005 0.005 0.226 0.231 0.226 47 11.180 0.353 0.229 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.225 49 11.165 0.321 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.163 0.315 0.250 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 51 11.168 0.322 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.227 52 11.163 0.314 0.251 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 53 11.165 0.315 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.234 0.228 0.227 54 11.167 0.320 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 61 11.156 0.304 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.156 0.306 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 11.155 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 67 11.155 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.153 0.301 0.257 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 71 11.155 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.208 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.881 -0.045 1.707 1.862 1.644 -0.084 -0.137 -0.077 0.007 0.006 0.006 0.006 0.006 8 6.744 1.893 -0.048 1.702 1.781 1.661 -0.085 -0.113 -0.076 0.007 0.005 0.006 0.006 0.005 9 6.784 1.876 -0.044 1.707 1.850 1.660 -0.084 -0.132 -0.080 0.007 0.006 0.006 0.006 0.006 10 6.769 1.830 -0.030 1.767 1.765 1.693 -0.103 -0.101 -0.082 0.008 0.004 0.004 0.007 0.005 11 6.782 1.881 -0.046 1.705 1.865 1.645 -0.083 -0.139 -0.078 0.007 0.006 0.006 0.006 0.006 12 6.788 1.877 -0.045 1.688 1.877 1.665 -0.084 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.808 1.868 -0.048 1.743 1.740 1.779 -0.099 -0.102 -0.108 0.008 0.006 0.006 0.008 0.007 16 6.816 1.873 -0.051 1.734 1.735 1.798 -0.098 -0.099 -0.114 0.009 0.007 0.006 0.009 0.007 18 6.813 1.871 -0.050 1.735 1.747 1.786 -0.099 -0.102 -0.110 0.008 0.007 0.005 0.008 0.007 20 6.821 1.872 -0.051 1.735 1.734 1.807 -0.096 -0.100 -0.116 0.009 0.007 0.006 0.009 0.007 22 6.785 1.877 -0.052 1.743 1.727 1.759 -0.100 -0.100 -0.104 0.008 0.006 0.006 0.008 0.007 24 6.820 1.873 -0.051 1.730 1.737 1.807 -0.095 -0.100 -0.116 0.009 0.007 0.006 0.008 0.007 31 6.819 1.861 -0.045 1.778 1.735 1.773 -0.108 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.821 1.860 -0.045 1.770 1.757 1.760 -0.105 -0.108 -0.104 0.008 0.007 0.006 0.008 0.006 33 6.814 1.860 -0.044 1.769 1.741 1.769 -0.106 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 34 6.822 1.861 -0.046 1.773 1.759 1.758 -0.106 -0.107 -0.104 0.008 0.007 0.006 0.008 0.006 35 6.829 1.860 -0.046 1.788 1.728 1.783 -0.112 -0.098 -0.110 0.008 0.006 0.006 0.008 0.006 36 6.823 1.861 -0.046 1.771 1.758 1.762 -0.105 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 38 6.826 1.858 -0.044 1.766 1.758 1.771 -0.105 -0.106 -0.106 0.008 0.007 0.006 0.008 0.006 40 6.833 1.858 -0.045 1.764 1.761 1.779 -0.104 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 42 6.828 1.858 -0.044 1.765 1.759 1.773 -0.104 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 44 6.835 1.858 -0.045 1.764 1.762 1.781 -0.104 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.833 1.858 -0.045 1.766 1.762 1.776 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.829 1.858 -0.045 1.763 1.760 1.776 -0.104 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 55 6.833 1.856 -0.044 1.767 1.758 1.782 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.838 1.856 -0.045 1.770 1.763 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.845 1.857 -0.046 1.775 1.762 1.786 -0.109 -0.106 -0.111 0.009 0.007 0.007 0.009 0.006 58 6.838 1.856 -0.045 1.769 1.763 1.781 -0.106 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 59 6.846 1.857 -0.046 1.775 1.763 1.786 -0.109 -0.106 -0.111 0.009 0.007 0.007 0.009 0.006 60 6.838 1.856 -0.045 1.769 1.763 1.780 -0.106 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 62 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.762 1.721 1.812 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.869 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.037 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.875 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.675 1.565 0.010 0.187 0.327 0.266 0.018 0.020 0.046 0.044 0.042 0.059 0.049 0.043 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 869 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 1.00370847 0.66181878 0.37415242 1 1 Zn 0.50581731 0.66025289 0.37345602 1 2 Zn 1.00277631 0.32846936 0.37391053 1 3 Zn 0.50809037 0.32791843 0.37733674 1 4 Zn 1.00207743 0.99397953 0.37400062 1 5 Zn 0.50528083 0.99599084 0.37317322 1 6 Zn 0.68696932 0.66022592 0.38198445 2 7 O 0.18636877 0.65364165 0.38478982 2 8 O 0.68967180 0.32818372 0.38115444 2 9 O 0.18549229 0.33557795 0.38643029 2 10 O 0.68709345 0.99568050 0.38186793 2 11 O 0.18280247 0.99796905 0.38251728 2 12 O 0.23728529 0.15997464 0.34947353 1 13 Zn 0.42972037 0.16602677 0.34797539 2 14 O 0.73538348 0.82806882 0.34980219 1 15 Zn 0.92991284 0.82711976 0.34691752 2 16 O 0.23521823 0.82911019 0.35067259 1 17 Zn 0.42843457 0.82657471 0.34777567 2 18 O 0.73816419 0.49447224 0.34876880 1 19 Zn 0.93528150 0.49353283 0.34717763 2 20 O 0.23663548 0.50897842 0.34220802 1 21 Zn 0.42718856 0.49068576 0.34819529 2 22 O 0.73769185 0.16122234 0.34874842 1 23 Zn 0.93502605 0.16428466 0.34744570 2 24 O 0.49427892 0.16161263 0.28394674 1 25 Zn 0.99457733 0.82818692 0.28386460 1 26 Zn 0.49409961 0.82829014 0.28417713 1 27 Zn 0.99021435 0.49456916 0.28285805 1 28 Zn 0.49465383 0.49418110 0.28325414 1 29 Zn 0.99426969 0.16122382 0.28339008 1 30 Zn 0.18558595 0.16473874 0.28494765 2 31 O 0.68490589 0.82792035 0.28415577 2 32 O 0.18599465 0.82688450 0.28527510 2 33 O 0.68539816 0.49496821 0.28368523 2 34 O 0.18258358 0.49330549 0.28088102 2 35 O 0.68581774 0.16113024 0.28368257 2 36 O 0.24331376 0.99491023 0.25155212 1 37 Zn 0.43481167 0.99438021 0.25160343 2 38 O 0.74368911 0.66217321 0.25064069 1 39 Zn 0.93525190 0.66241941 0.25130648 2 40 O 0.24412050 0.66388048 0.24917455 1 41 Zn 0.43525248 0.66154503 0.25178831 2 42 O 0.74371094 0.32779463 0.25075289 1 43 Zn 0.93508143 0.32722869 0.25116699 2 44 O 0.24465638 0.32591289 0.24895792 1 45 Zn 0.43562921 0.32803059 0.25127134 2 46 O 0.74367234 0.99414173 0.25080256 1 47 Zn 0.93568961 0.99448297 0.25149336 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.29936991 0.41248497 0.42654908 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 15 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = 0.0000 0.0000 1.1756 D Electric field for dipole correction = -0.000000 -0.000000 -0.000567 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.5700 -92230.5758 -92230.5841 0.0008 -3.4507 Dipole moment in unit cell = 0.0000 0.0000 1.4428 D Electric field for dipole correction = -0.000000 -0.000000 -0.000695 Ry/Bohr/e siesta: 2 -92230.5715 -92230.5688 -92230.5772 0.0041 -3.4668 Dipole moment in unit cell = 0.0000 0.0000 1.2064 D Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e siesta: 3 -92230.5698 -92230.5749 -92230.5832 0.0007 -3.4524 Dipole moment in unit cell = 0.0000 0.0000 1.2058 D Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e siesta: 4 -92230.5698 -92230.5749 -92230.5832 0.0007 -3.4524 Dipole moment in unit cell = 0.0000 0.0000 1.2018 D Electric field for dipole correction = -0.000000 -0.000000 -0.000579 Ry/Bohr/e siesta: 5 -92230.5699 -92230.5719 -92230.5803 0.0003 -3.4529 Dipole moment in unit cell = 0.0000 0.0000 1.1942 D Electric field for dipole correction = -0.000000 -0.000000 -0.000576 Ry/Bohr/e siesta: E_KS(eV) = -92230.5716 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.629162 -4.322509 -1.065039 ---------------------------------------- Max 1.383429 Res 0.358497 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.678666 constrained Stress-tensor-Voigt (kbar): -28.45 -34.61 -25.09 0.09 -0.46 1.59 (Free)E + p*V (eV/cell) -92174.8233 Target enthalpy (eV/cell) -92230.5799 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.220 0.483 0.205 1.979 1.980 1.974 1.980 1.972 0.007 0.004 0.002 0.002 0.008 0.234 0.170 0.219 2 11.240 0.473 0.216 1.977 1.980 1.972 1.978 1.970 0.008 0.004 0.002 0.004 0.009 0.235 0.180 0.233 3 11.182 0.451 0.214 1.976 1.978 1.974 1.978 1.973 0.007 0.005 0.002 0.003 0.009 0.239 0.160 0.211 4 11.294 0.438 0.255 1.976 1.975 1.971 1.967 1.964 0.009 0.006 0.005 0.006 0.008 0.229 0.232 0.253 5 11.217 0.471 0.209 1.980 1.980 1.973 1.982 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.175 0.224 6 11.238 0.491 0.203 1.979 1.981 1.972 1.982 1.970 0.007 0.003 0.002 0.003 0.008 0.232 0.176 0.228 13 11.194 0.363 0.231 1.981 1.974 1.975 1.981 1.974 0.003 0.007 0.007 0.005 0.005 0.223 0.239 0.224 15 11.204 0.354 0.234 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.243 0.219 17 11.220 0.385 0.219 1.982 1.975 1.976 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.236 0.241 0.225 19 11.206 0.358 0.232 1.982 1.973 1.977 1.981 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.218 21 11.201 0.329 0.280 1.983 1.973 1.966 1.976 1.977 0.003 0.007 0.006 0.006 0.005 0.222 0.233 0.234 23 11.204 0.356 0.234 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.243 0.217 25 11.189 0.353 0.233 1.981 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.226 0.230 26 11.187 0.343 0.241 1.980 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.227 0.229 27 11.189 0.346 0.237 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.227 0.231 28 11.178 0.332 0.246 1.981 1.973 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.238 0.226 0.226 29 11.192 0.354 0.236 1.980 1.974 1.976 1.980 1.973 0.005 0.005 0.006 0.005 0.007 0.237 0.222 0.232 30 11.186 0.342 0.241 1.981 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.228 37 11.195 0.376 0.218 1.982 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.232 0.228 39 11.179 0.349 0.231 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.225 41 11.179 0.341 0.238 1.981 1.976 1.974 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.226 0.234 0.228 43 11.178 0.346 0.233 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.225 45 11.165 0.327 0.244 1.981 1.976 1.974 1.979 1.975 0.004 0.005 0.006 0.005 0.005 0.226 0.231 0.226 47 11.180 0.352 0.229 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.225 49 11.165 0.321 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.163 0.315 0.250 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 51 11.168 0.322 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.227 52 11.163 0.314 0.251 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 53 11.165 0.315 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.234 0.228 0.227 54 11.167 0.320 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 61 11.156 0.304 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.156 0.306 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 11.155 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 67 11.155 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.153 0.302 0.257 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 71 11.155 0.305 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.208 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.209 0.479 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.209 0.479 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.881 -0.045 1.707 1.862 1.644 -0.084 -0.137 -0.077 0.007 0.006 0.006 0.006 0.006 8 6.744 1.893 -0.048 1.702 1.781 1.662 -0.085 -0.113 -0.077 0.007 0.005 0.006 0.006 0.005 9 6.784 1.876 -0.044 1.707 1.850 1.660 -0.084 -0.132 -0.080 0.007 0.006 0.006 0.006 0.006 10 6.769 1.830 -0.030 1.767 1.765 1.693 -0.103 -0.101 -0.082 0.008 0.004 0.004 0.007 0.005 11 6.782 1.881 -0.046 1.705 1.865 1.645 -0.083 -0.139 -0.078 0.007 0.006 0.006 0.006 0.006 12 6.788 1.877 -0.045 1.688 1.877 1.665 -0.084 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.808 1.868 -0.048 1.743 1.740 1.779 -0.099 -0.102 -0.108 0.008 0.006 0.006 0.008 0.007 16 6.816 1.873 -0.051 1.735 1.736 1.798 -0.097 -0.099 -0.114 0.009 0.007 0.006 0.009 0.007 18 6.813 1.871 -0.050 1.735 1.747 1.786 -0.099 -0.102 -0.110 0.008 0.007 0.005 0.008 0.007 20 6.821 1.872 -0.051 1.735 1.734 1.807 -0.096 -0.100 -0.116 0.009 0.007 0.006 0.009 0.007 22 6.785 1.877 -0.052 1.743 1.727 1.759 -0.100 -0.100 -0.104 0.008 0.006 0.006 0.008 0.007 24 6.820 1.873 -0.051 1.730 1.737 1.807 -0.095 -0.100 -0.116 0.009 0.007 0.006 0.008 0.007 31 6.819 1.860 -0.045 1.778 1.735 1.773 -0.108 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.821 1.860 -0.045 1.770 1.757 1.760 -0.105 -0.108 -0.104 0.008 0.007 0.006 0.008 0.006 33 6.814 1.860 -0.044 1.769 1.741 1.769 -0.106 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 34 6.822 1.861 -0.046 1.773 1.759 1.758 -0.106 -0.107 -0.104 0.008 0.007 0.006 0.008 0.006 35 6.829 1.860 -0.046 1.788 1.728 1.783 -0.112 -0.098 -0.110 0.008 0.006 0.006 0.008 0.006 36 6.823 1.860 -0.046 1.771 1.758 1.762 -0.105 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 38 6.827 1.858 -0.044 1.766 1.758 1.771 -0.105 -0.106 -0.106 0.008 0.007 0.006 0.008 0.006 40 6.833 1.858 -0.045 1.764 1.761 1.779 -0.104 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 42 6.828 1.858 -0.044 1.765 1.760 1.773 -0.104 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 44 6.835 1.858 -0.045 1.764 1.762 1.781 -0.104 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.833 1.858 -0.045 1.766 1.762 1.776 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.830 1.858 -0.045 1.763 1.760 1.776 -0.104 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 55 6.833 1.856 -0.044 1.767 1.758 1.782 -0.106 -0.106 -0.109 0.008 0.006 0.006 0.008 0.006 56 6.838 1.856 -0.045 1.770 1.763 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.845 1.857 -0.046 1.775 1.762 1.786 -0.109 -0.106 -0.111 0.009 0.007 0.007 0.009 0.006 58 6.838 1.856 -0.045 1.769 1.763 1.781 -0.106 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 59 6.846 1.857 -0.046 1.775 1.763 1.786 -0.109 -0.106 -0.111 0.009 0.007 0.007 0.009 0.006 60 6.838 1.856 -0.045 1.769 1.763 1.780 -0.106 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 62 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.047 1.767 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.762 1.721 1.812 -0.107 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.869 -0.051 1.764 1.721 1.815 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.777 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.037 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.875 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.876 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.675 1.566 0.010 0.187 0.327 0.266 0.018 0.020 0.046 0.044 0.042 0.059 0.049 0.043 mulliken: Qtot = 867.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0427 * Maximum dynamic memory allocated = 869 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 1.00583341 0.66170277 0.37423742 1 1 Zn 0.50605282 0.65982856 0.37371889 1 2 Zn 1.00007387 0.32847200 0.37406778 1 3 Zn 0.50729143 0.32702042 0.37783769 1 4 Zn 1.00305286 0.99384147 0.37397032 1 5 Zn 0.50589489 0.99530689 0.37340170 1 6 Zn 0.68708752 0.65885992 0.38320685 2 7 O 0.18837564 0.65048010 0.38641089 2 8 O 0.69111925 0.32793841 0.38258693 2 9 O 0.18988853 0.33803593 0.38738011 2 10 O 0.68723268 0.99618850 0.38311174 2 11 O 0.18412606 0.99672157 0.38420830 2 12 O 0.23742240 0.15969563 0.35025980 1 13 Zn 0.43055572 0.16520823 0.34962084 2 14 O 0.73432982 0.82737269 0.35059671 1 15 Zn 0.93295568 0.82662298 0.34829064 2 16 O 0.23485676 0.82834070 0.35239988 1 17 Zn 0.43005718 0.82713905 0.34911684 2 18 O 0.73746510 0.49464147 0.35041390 1 19 Zn 0.93623830 0.49505841 0.34786517 2 20 O 0.23449436 0.50902781 0.34217191 1 21 Zn 0.42760920 0.49207956 0.34884454 2 22 O 0.73674595 0.16139033 0.35037979 1 23 Zn 0.93549252 0.16218683 0.34824670 2 24 O 0.49443114 0.16147243 0.28403631 1 25 Zn 0.99447424 0.82798187 0.28325304 1 26 Zn 0.49437070 0.82785037 0.28377343 1 27 Zn 0.98874721 0.49450237 0.28284635 1 28 Zn 0.49479742 0.49390898 0.28373724 1 29 Zn 0.99424668 0.16098119 0.28315008 1 30 Zn 0.18660248 0.16418866 0.28589844 2 31 O 0.68567609 0.82789803 0.28509612 2 32 O 0.18690336 0.82618178 0.28648880 2 33 O 0.68622617 0.49485660 0.28452606 2 34 O 0.18260198 0.49421300 0.28104115 2 35 O 0.68608788 0.16090618 0.28452608 2 36 O 0.24346619 0.99477385 0.25226215 1 37 Zn 0.43536511 0.99475106 0.25222648 2 38 O 0.74362030 0.66194657 0.25144756 1 39 Zn 0.93636312 0.66260726 0.25175289 2 40 O 0.24466762 0.66386205 0.24945095 1 41 Zn 0.43600693 0.66114733 0.25230890 2 42 O 0.74352815 0.32769414 0.25138484 1 43 Zn 0.93603491 0.32654340 0.25159875 2 44 O 0.24513930 0.32568346 0.24938901 1 45 Zn 0.43641780 0.32753691 0.25185987 2 46 O 0.74408454 0.99384121 0.25162301 1 47 Zn 0.93719666 0.99431455 0.25205937 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.29451595 0.41378937 0.42604490 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 16 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 -0.0000 -0.6827 D Electric field for dipole correction = 0.000000 0.000000 0.000329 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9114 -92230.2308 -92230.2392 0.1150 -3.5633 Dipole moment in unit cell = 0.0000 0.0000 15.2432 D Electric field for dipole correction = -0.000000 -0.000000 -0.007347 Ry/Bohr/e siesta: 2 -92254.0600 -92229.4365 -92229.4450 2.3532 -2.7450 Dipole moment in unit cell = -0.0000 -0.0000 -0.3543 D Electric field for dipole correction = 0.000000 0.000000 0.000171 Ry/Bohr/e siesta: 3 -92230.8633 -92230.2403 -92230.3731 0.1034 -3.5445 Dipole moment in unit cell = 0.0000 0.0000 1.0205 D Electric field for dipole correction = -0.000000 -0.000000 -0.000492 Ry/Bohr/e siesta: 4 -92230.7594 -92230.2684 -92230.2768 0.0547 -3.5082 Dipole moment in unit cell = 0.0000 0.0000 0.9967 D Electric field for dipole correction = -0.000000 -0.000000 -0.000480 Ry/Bohr/e siesta: 5 -92230.7568 -92230.2765 -92230.2846 0.0531 -3.5045 Dipole moment in unit cell = 0.0000 0.0000 0.8794 D Electric field for dipole correction = -0.000000 -0.000000 -0.000424 Ry/Bohr/e siesta: 6 -92230.7452 -92230.4457 -92230.4538 0.0193 -3.4300 Dipole moment in unit cell = 0.0000 0.0000 1.0873 D Electric field for dipole correction = -0.000000 -0.000000 -0.000524 Ry/Bohr/e siesta: 7 -92230.7437 -92230.4472 -92230.4555 0.0216 -3.4379 Dipole moment in unit cell = 0.0000 0.0000 0.9714 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: 8 -92230.7345 -92230.5669 -92230.5750 0.0094 -3.4623 Dipole moment in unit cell = 0.0000 0.0000 0.9909 D Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e siesta: 9 -92230.7365 -92230.6251 -92230.6333 0.0066 -3.4710 Dipole moment in unit cell = 0.0000 0.0000 0.8575 D Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e siesta: 10 -92230.7334 -92230.6855 -92230.6937 0.0036 -3.4717 Dipole moment in unit cell = 0.0000 0.0000 0.8792 D Electric field for dipole correction = -0.000000 -0.000000 -0.000424 Ry/Bohr/e siesta: 11 -92230.7334 -92230.6868 -92230.6951 0.0031 -3.4727 Dipole moment in unit cell = 0.0000 0.0000 0.8922 D Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e siesta: 12 -92230.7328 -92230.7060 -92230.7142 0.0012 -3.4706 Dipole moment in unit cell = 0.0000 0.0000 0.9025 D Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e siesta: 13 -92230.7327 -92230.7071 -92230.7153 0.0012 -3.4708 Dipole moment in unit cell = 0.0000 0.0000 0.9184 D Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e siesta: 14 -92230.7326 -92230.7215 -92230.7296 0.0006 -3.4701 Dipole moment in unit cell = 0.0000 0.0000 0.9204 D Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e siesta: 15 -92230.7326 -92230.7220 -92230.7302 0.0005 -3.4702 Dipole moment in unit cell = 0.0000 0.0000 0.9262 D Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e siesta: 16 -92230.7326 -92230.7294 -92230.7376 0.0002 -3.4708 Dipole moment in unit cell = 0.0000 0.0000 0.9246 D Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e siesta: E_KS(eV) = -92230.7305 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.082857 -3.862126 -1.774373 ---------------------------------------- Max 1.378244 Res 0.358937 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.838405 constrained Stress-tensor-Voigt (kbar): -26.37 -36.48 -22.98 -0.33 -1.11 0.70 (Free)E + p*V (eV/cell) -92176.4545 Target enthalpy (eV/cell) -92230.7387 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.213 0.471 0.211 1.978 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.002 0.008 0.236 0.171 0.219 2 11.230 0.459 0.220 1.977 1.980 1.971 1.978 1.970 0.008 0.004 0.002 0.004 0.009 0.236 0.180 0.232 3 11.193 0.471 0.207 1.976 1.977 1.975 1.980 1.974 0.007 0.005 0.002 0.003 0.009 0.239 0.156 0.211 4 11.291 0.443 0.248 1.976 1.975 1.971 1.969 1.965 0.009 0.006 0.005 0.006 0.008 0.229 0.228 0.252 5 11.208 0.457 0.214 1.979 1.980 1.972 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.176 0.223 6 11.224 0.471 0.210 1.978 1.981 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.177 0.228 13 11.199 0.373 0.227 1.982 1.974 1.975 1.981 1.974 0.003 0.007 0.007 0.005 0.005 0.222 0.238 0.224 15 11.212 0.368 0.228 1.983 1.973 1.977 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.218 17 11.227 0.393 0.217 1.982 1.974 1.976 1.983 1.974 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.224 19 11.209 0.360 0.233 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.245 0.243 0.217 21 11.204 0.336 0.279 1.984 1.973 1.965 1.976 1.977 0.003 0.007 0.006 0.006 0.005 0.221 0.231 0.234 23 11.207 0.357 0.235 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.245 0.244 0.216 25 11.191 0.358 0.231 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.225 0.230 26 11.189 0.348 0.239 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.191 0.352 0.234 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.230 28 11.177 0.333 0.246 1.981 1.973 1.976 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 29 11.194 0.356 0.235 1.980 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.232 30 11.185 0.344 0.241 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.228 37 11.204 0.391 0.211 1.982 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.232 0.227 39 11.187 0.363 0.225 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.224 41 11.183 0.348 0.235 1.981 1.976 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.235 0.227 43 11.185 0.360 0.226 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.223 45 11.173 0.341 0.237 1.981 1.976 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.231 0.226 47 11.188 0.367 0.222 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.223 49 11.170 0.329 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 50 11.166 0.319 0.249 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.224 51 11.172 0.328 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 52 11.165 0.319 0.249 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.224 53 11.169 0.322 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.227 54 11.171 0.326 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 61 11.157 0.307 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.157 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 65 11.157 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.156 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.154 0.304 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 71 11.156 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 74 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.882 -0.046 1.704 1.859 1.650 -0.083 -0.137 -0.078 0.007 0.006 0.006 0.006 0.006 8 6.738 1.895 -0.049 1.702 1.765 1.665 -0.085 -0.108 -0.077 0.007 0.005 0.007 0.006 0.005 9 6.783 1.878 -0.045 1.703 1.852 1.661 -0.082 -0.133 -0.082 0.007 0.006 0.006 0.006 0.005 10 6.796 1.839 -0.037 1.773 1.780 1.719 -0.105 -0.108 -0.093 0.007 0.004 0.005 0.006 0.005 11 6.782 1.883 -0.046 1.702 1.862 1.650 -0.083 -0.138 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.784 1.880 -0.045 1.682 1.873 1.668 -0.083 -0.141 -0.080 0.007 0.006 0.006 0.006 0.005 14 6.810 1.868 -0.048 1.738 1.747 1.780 -0.097 -0.104 -0.109 0.008 0.006 0.006 0.008 0.007 16 6.813 1.873 -0.050 1.724 1.739 1.799 -0.093 -0.100 -0.114 0.009 0.007 0.006 0.008 0.007 18 6.811 1.871 -0.049 1.728 1.750 1.787 -0.096 -0.102 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.820 1.873 -0.052 1.729 1.735 1.809 -0.094 -0.100 -0.117 0.009 0.007 0.006 0.009 0.007 22 6.784 1.876 -0.051 1.740 1.727 1.761 -0.099 -0.099 -0.105 0.008 0.006 0.006 0.008 0.007 24 6.817 1.873 -0.051 1.720 1.739 1.807 -0.092 -0.100 -0.116 0.009 0.007 0.006 0.008 0.007 31 6.816 1.861 -0.045 1.777 1.730 1.775 -0.107 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.821 1.861 -0.046 1.771 1.754 1.763 -0.105 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 33 6.806 1.860 -0.043 1.767 1.734 1.768 -0.105 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 34 6.818 1.862 -0.045 1.768 1.757 1.758 -0.104 -0.107 -0.104 0.008 0.007 0.006 0.008 0.006 35 6.828 1.860 -0.046 1.787 1.723 1.786 -0.111 -0.096 -0.111 0.008 0.006 0.006 0.008 0.006 36 6.819 1.861 -0.045 1.767 1.757 1.760 -0.104 -0.107 -0.104 0.008 0.007 0.006 0.008 0.006 38 6.826 1.859 -0.045 1.762 1.760 1.772 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 40 6.835 1.859 -0.046 1.759 1.764 1.783 -0.103 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 42 6.828 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 44 6.835 1.858 -0.046 1.759 1.763 1.784 -0.103 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 46 6.831 1.858 -0.045 1.764 1.762 1.775 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.832 1.859 -0.046 1.759 1.763 1.780 -0.102 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 55 6.829 1.857 -0.044 1.765 1.755 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.857 -0.045 1.768 1.761 1.777 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.843 1.857 -0.046 1.775 1.761 1.784 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.835 1.857 -0.045 1.768 1.761 1.778 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.843 1.857 -0.046 1.774 1.761 1.784 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.833 1.857 -0.045 1.768 1.761 1.776 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.644 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.628 1.509 0.013 0.189 0.331 0.265 0.020 0.016 0.042 0.044 0.043 0.063 0.047 0.047 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 869 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 1.00555325 0.66171807 0.37422622 1 1 Zn 0.50602177 0.65988450 0.37368423 1 2 Zn 1.00043016 0.32847165 0.37404705 1 3 Zn 0.50739677 0.32713881 0.37777164 1 4 Zn 1.00292426 0.99385967 0.37397432 1 5 Zn 0.50581393 0.99539707 0.37337158 1 6 Zn 0.68707194 0.65904002 0.38304569 2 7 O 0.18811105 0.65089693 0.38619716 2 8 O 0.69092841 0.32797075 0.38239807 2 9 O 0.18930891 0.33771186 0.38725489 2 10 O 0.68721433 0.99612152 0.38294775 2 11 O 0.18395155 0.99688604 0.38398535 2 12 O 0.23740433 0.15973242 0.35015614 1 13 Zn 0.43044559 0.16531615 0.34940390 2 14 O 0.73446874 0.82746447 0.35049196 1 15 Zn 0.93255450 0.82668848 0.34810960 2 16 O 0.23490442 0.82844215 0.35217214 1 17 Zn 0.42984325 0.82706465 0.34894002 2 18 O 0.73755727 0.49461915 0.35019700 1 19 Zn 0.93611215 0.49485727 0.34777452 2 20 O 0.23477666 0.50902130 0.34217667 1 21 Zn 0.42755374 0.49189580 0.34875894 2 22 O 0.73687066 0.16136818 0.35016470 1 23 Zn 0.93543102 0.16246341 0.34814109 2 24 O 0.49441107 0.16149092 0.28402450 1 25 Zn 0.99448783 0.82800890 0.28333367 1 26 Zn 0.49433496 0.82790835 0.28382666 1 27 Zn 0.98894065 0.49451118 0.28284790 1 28 Zn 0.49477849 0.49394486 0.28367354 1 29 Zn 0.99424972 0.16101318 0.28318172 1 30 Zn 0.18646846 0.16426118 0.28577308 2 31 O 0.68557455 0.82790097 0.28497214 2 32 O 0.18678356 0.82627443 0.28632879 2 33 O 0.68611700 0.49487132 0.28441520 2 34 O 0.18259955 0.49409335 0.28102004 2 35 O 0.68605226 0.16093572 0.28441487 2 36 O 0.24344609 0.99479183 0.25216854 1 37 Zn 0.43529214 0.99470217 0.25214434 2 38 O 0.74362937 0.66197645 0.25134117 1 39 Zn 0.93621661 0.66258250 0.25169404 2 40 O 0.24459549 0.66386448 0.24941451 1 41 Zn 0.43590746 0.66119977 0.25224027 2 42 O 0.74355225 0.32770739 0.25130152 1 43 Zn 0.93590920 0.32663375 0.25154182 2 44 O 0.24507563 0.32571371 0.24933217 1 45 Zn 0.43631383 0.32760200 0.25178227 2 46 O 0.74403019 0.99388083 0.25151484 1 47 Zn 0.93699797 0.99433675 0.25198474 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.29515591 0.41361739 0.42611138 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 1.1982 D Electric field for dipole correction = -0.000000 -0.000000 -0.000577 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7392 -92230.7869 -92230.7951 0.0260 -3.4644 Dipole moment in unit cell = -0.0000 -0.0000 -1.2319 D Electric field for dipole correction = 0.000000 0.000000 0.000594 Ry/Bohr/e siesta: 2 -92230.9367 -92230.7121 -92230.7203 0.0529 -3.5550 Dipole moment in unit cell = 0.0000 0.0000 0.9090 D Electric field for dipole correction = -0.000000 -0.000000 -0.000438 Ry/Bohr/e siesta: 3 -92230.7369 -92230.7807 -92230.7893 0.0225 -3.4610 Dipole moment in unit cell = 0.0000 0.0000 0.8994 D Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e siesta: 4 -92230.7369 -92230.7797 -92230.7879 0.0220 -3.4615 Dipole moment in unit cell = 0.0000 0.0000 0.9571 D Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e siesta: 5 -92230.7380 -92230.7473 -92230.7556 0.0066 -3.4821 Dipole moment in unit cell = 0.0000 0.0000 0.8442 D Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e siesta: 6 -92230.7377 -92230.7438 -92230.7520 0.0048 -3.4736 Dipole moment in unit cell = 0.0000 0.0000 0.9524 D Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e siesta: 7 -92230.7363 -92230.7355 -92230.7438 0.0013 -3.4675 Dipole moment in unit cell = 0.0000 0.0000 0.9683 D Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e siesta: 8 -92230.7362 -92230.7355 -92230.7437 0.0011 -3.4679 Dipole moment in unit cell = 0.0000 0.0000 0.9693 D Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e siesta: 9 -92230.7360 -92230.7349 -92230.7431 0.0004 -3.4669 Dipole moment in unit cell = 0.0000 0.0000 0.9716 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: E_KS(eV) = -92230.7350 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.142530 -3.925433 -1.725440 ---------------------------------------- Max 1.378857 Res 0.353020 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.641748 constrained Stress-tensor-Voigt (kbar): -26.65 -36.22 -23.24 -0.26 -1.01 0.83 (Free)E + p*V (eV/cell) -92176.2765 Target enthalpy (eV/cell) -92230.7432 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.214 0.473 0.210 1.978 1.980 1.974 1.980 1.972 0.007 0.004 0.002 0.002 0.008 0.236 0.170 0.219 2 11.231 0.461 0.220 1.977 1.980 1.971 1.978 1.970 0.008 0.004 0.002 0.004 0.009 0.236 0.180 0.232 3 11.191 0.469 0.208 1.976 1.977 1.975 1.979 1.974 0.007 0.005 0.002 0.003 0.009 0.239 0.156 0.211 4 11.291 0.442 0.249 1.976 1.975 1.971 1.969 1.965 0.009 0.006 0.005 0.006 0.008 0.229 0.228 0.252 5 11.209 0.459 0.213 1.979 1.980 1.972 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.176 0.223 6 11.226 0.473 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.177 0.228 13 11.198 0.372 0.228 1.982 1.974 1.975 1.981 1.974 0.003 0.007 0.007 0.005 0.005 0.222 0.238 0.224 15 11.211 0.367 0.229 1.983 1.973 1.977 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.218 17 11.226 0.392 0.217 1.982 1.975 1.976 1.983 1.974 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.224 19 11.209 0.359 0.233 1.982 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.245 0.243 0.217 21 11.204 0.335 0.280 1.984 1.973 1.965 1.976 1.977 0.003 0.007 0.006 0.006 0.005 0.221 0.232 0.234 23 11.207 0.357 0.235 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.244 0.243 0.216 25 11.191 0.357 0.231 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.225 0.230 26 11.189 0.347 0.239 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.191 0.352 0.234 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.230 28 11.177 0.333 0.246 1.981 1.973 1.976 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 29 11.193 0.356 0.235 1.980 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.232 30 11.185 0.344 0.241 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.228 37 11.203 0.389 0.212 1.982 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.232 0.227 39 11.186 0.361 0.226 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.224 41 11.183 0.347 0.235 1.981 1.976 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.235 0.227 43 11.184 0.359 0.227 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.223 45 11.172 0.339 0.238 1.981 1.976 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.231 0.226 47 11.187 0.365 0.223 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.223 49 11.169 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 50 11.165 0.319 0.249 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.224 51 11.172 0.327 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 52 11.165 0.318 0.249 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.224 53 11.168 0.321 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.227 54 11.170 0.325 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 61 11.157 0.307 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.157 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 65 11.157 0.307 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.156 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.154 0.303 0.257 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 71 11.156 0.307 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 74 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.882 -0.046 1.704 1.859 1.649 -0.083 -0.137 -0.077 0.007 0.006 0.006 0.006 0.006 8 6.739 1.894 -0.049 1.702 1.768 1.664 -0.085 -0.109 -0.077 0.007 0.005 0.007 0.006 0.005 9 6.783 1.878 -0.045 1.703 1.852 1.661 -0.082 -0.133 -0.082 0.007 0.006 0.006 0.006 0.005 10 6.792 1.838 -0.036 1.772 1.778 1.716 -0.105 -0.106 -0.092 0.008 0.004 0.005 0.006 0.005 11 6.782 1.882 -0.046 1.702 1.863 1.649 -0.083 -0.138 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.785 1.880 -0.045 1.682 1.873 1.667 -0.083 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.810 1.868 -0.048 1.739 1.746 1.779 -0.097 -0.104 -0.108 0.008 0.006 0.006 0.008 0.007 16 6.813 1.873 -0.050 1.725 1.738 1.799 -0.094 -0.100 -0.114 0.009 0.007 0.006 0.008 0.007 18 6.811 1.871 -0.050 1.729 1.750 1.786 -0.096 -0.102 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.820 1.873 -0.052 1.730 1.735 1.809 -0.094 -0.100 -0.117 0.009 0.007 0.006 0.009 0.007 22 6.784 1.876 -0.051 1.740 1.727 1.760 -0.099 -0.100 -0.105 0.008 0.006 0.006 0.008 0.007 24 6.817 1.873 -0.051 1.722 1.738 1.807 -0.092 -0.100 -0.116 0.009 0.007 0.006 0.008 0.007 31 6.817 1.861 -0.045 1.777 1.731 1.775 -0.107 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.821 1.861 -0.046 1.771 1.755 1.762 -0.105 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 33 6.807 1.860 -0.043 1.767 1.735 1.768 -0.105 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 34 6.819 1.861 -0.045 1.769 1.757 1.758 -0.104 -0.107 -0.104 0.008 0.007 0.006 0.008 0.006 35 6.828 1.860 -0.046 1.787 1.724 1.785 -0.111 -0.096 -0.110 0.008 0.006 0.006 0.008 0.006 36 6.819 1.861 -0.045 1.768 1.757 1.760 -0.104 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 38 6.827 1.858 -0.045 1.763 1.760 1.772 -0.104 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 40 6.835 1.858 -0.046 1.760 1.763 1.783 -0.103 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 42 6.828 1.858 -0.045 1.762 1.761 1.774 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 44 6.835 1.858 -0.046 1.760 1.763 1.783 -0.103 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 46 6.832 1.858 -0.045 1.764 1.762 1.776 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.832 1.859 -0.045 1.759 1.763 1.779 -0.102 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 55 6.830 1.857 -0.044 1.765 1.756 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.835 1.857 -0.045 1.769 1.761 1.778 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.843 1.857 -0.046 1.775 1.761 1.784 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.835 1.857 -0.045 1.768 1.762 1.779 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.843 1.857 -0.046 1.775 1.762 1.784 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.833 1.857 -0.045 1.768 1.761 1.777 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.766 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.781 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.037 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.635 1.517 0.012 0.188 0.330 0.265 0.019 0.016 0.043 0.044 0.043 0.062 0.048 0.046 mulliken: Qtot = 867.000 cgvc: Finished line minimization 6. Mean atomic displacement = 0.0371 * Maximum dynamic memory allocated = 870 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 1.00663498 0.66264709 0.37439071 1 1 Zn 0.50631575 0.66057786 0.37397024 1 2 Zn 0.99929067 0.32834279 0.37425058 1 3 Zn 0.50820055 0.32837111 0.37856250 1 4 Zn 1.00515420 0.99355715 0.37395008 1 5 Zn 0.50647475 0.99434273 0.37372924 1 6 Zn 0.68655045 0.65977353 0.38412967 2 7 O 0.19061878 0.64869088 0.38754166 2 8 O 0.69089419 0.32818523 0.38380661 2 9 O 0.18706578 0.33729632 0.38651424 2 10 O 0.68679525 0.99497997 0.38396564 2 11 O 0.18561441 0.99677865 0.38533705 2 12 O 0.23725438 0.15850414 0.35078511 1 13 Zn 0.43050526 0.16345338 0.35028308 2 14 O 0.73634128 0.82756480 0.35167498 1 15 Zn 0.93345057 0.82603296 0.34948165 2 16 O 0.23658749 0.82674331 0.35430737 1 17 Zn 0.43005987 0.82769836 0.35002264 2 18 O 0.73664445 0.49498256 0.35099434 1 19 Zn 0.93533416 0.49589389 0.34873336 2 20 O 0.23510902 0.50882849 0.34232741 1 21 Zn 0.42678276 0.49310233 0.34922963 2 22 O 0.73612155 0.16102161 0.35093264 1 23 Zn 0.93454931 0.16135187 0.34907029 2 24 O 0.49482838 0.16155902 0.28372992 1 25 Zn 0.99513812 0.82798059 0.28286400 1 26 Zn 0.49423749 0.82813423 0.28323613 1 27 Zn 0.98692002 0.49471088 0.28241168 1 28 Zn 0.49522540 0.49403719 0.28339299 1 29 Zn 0.99463323 0.16111673 0.28273671 1 30 Zn 0.18733530 0.16406553 0.28677305 2 31 O 0.68655040 0.82798312 0.28578787 2 32 O 0.18774679 0.82575007 0.28725141 2 33 O 0.68736341 0.49486218 0.28548450 2 34 O 0.18199143 0.49457016 0.28112222 2 35 O 0.68659051 0.16094429 0.28546547 2 36 O 0.24345904 0.99410646 0.25194984 1 37 Zn 0.43508292 0.99532372 0.25254888 2 38 O 0.74358979 0.66175173 0.25191131 1 39 Zn 0.93565683 0.66231547 0.25187218 2 40 O 0.24459432 0.66421980 0.24984298 1 41 Zn 0.43588578 0.66053974 0.25244619 2 42 O 0.74332120 0.32764303 0.25175054 1 43 Zn 0.93559467 0.32659807 0.25189541 2 44 O 0.24493510 0.32605622 0.24972624 1 45 Zn 0.43617323 0.32756084 0.25234957 2 46 O 0.74418788 0.99447678 0.25187112 1 47 Zn 0.93690971 0.99457391 0.25217853 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.29432223 0.41831033 0.42691730 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 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 -0.4055 D Electric field for dipole correction = 0.000000 0.000000 0.000195 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9417 -92230.1812 -92230.1894 0.0415 -3.5508 Dipole moment in unit cell = 0.0000 0.0000 11.6216 D Electric field for dipole correction = -0.000000 -0.000000 -0.005601 Ry/Bohr/e siesta: 2 -92241.1472 -92230.0818 -92230.0903 1.3796 -3.2219 Dipole moment in unit cell = 0.0000 0.0000 0.0172 D Electric field for dipole correction = -0.000000 -0.000000 -0.000008 Ry/Bohr/e siesta: 3 -92230.8975 -92230.2079 -92230.3807 0.0342 -3.5302 Dipole moment in unit cell = 0.0000 0.0000 0.9585 D Electric field for dipole correction = -0.000000 -0.000000 -0.000462 Ry/Bohr/e siesta: 4 -92230.8549 -92230.2651 -92230.2735 0.0366 -3.5100 Dipole moment in unit cell = 0.0000 0.0000 0.9289 D Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e siesta: 5 -92230.8529 -92230.2765 -92230.2847 0.0355 -3.5070 Dipole moment in unit cell = 0.0000 0.0000 0.7058 D Electric field for dipole correction = -0.000000 -0.000000 -0.000340 Ry/Bohr/e siesta: 6 -92230.8483 -92230.5129 -92230.5211 0.0184 -3.4544 Dipole moment in unit cell = 0.0000 0.0000 0.9645 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 7 -92230.8483 -92230.5329 -92230.5412 0.0203 -3.4622 Dipole moment in unit cell = 0.0000 0.0000 0.8192 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: 8 -92230.8418 -92230.7240 -92230.7322 0.0042 -3.4846 Dipole moment in unit cell = 0.0000 0.0000 0.7779 D Electric field for dipole correction = -0.000000 -0.000000 -0.000375 Ry/Bohr/e siesta: 9 -92230.8418 -92230.7322 -92230.7405 0.0054 -3.4851 Dipole moment in unit cell = 0.0000 0.0000 0.7484 D Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e siesta: 10 -92230.8395 -92230.8076 -92230.8158 0.0028 -3.4841 Dipole moment in unit cell = 0.0000 0.0000 0.7501 D Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e siesta: 11 -92230.8395 -92230.8095 -92230.8177 0.0023 -3.4843 Dipole moment in unit cell = 0.0000 0.0000 0.7591 D Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e siesta: 12 -92230.8392 -92230.8214 -92230.8297 0.0008 -3.4831 Dipole moment in unit cell = 0.0000 0.0000 0.7639 D Electric field for dipole correction = -0.000000 -0.000000 -0.000368 Ry/Bohr/e siesta: 13 -92230.8392 -92230.8237 -92230.8320 0.0007 -3.4834 Dipole moment in unit cell = 0.0000 0.0000 0.7672 D Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e siesta: 14 -92230.8392 -92230.8324 -92230.8407 0.0004 -3.4831 Dipole moment in unit cell = 0.0000 0.0000 0.7673 D Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e siesta: E_KS(eV) = -92230.8345 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.969268 -3.940101 -0.803792 ---------------------------------------- Max 1.374518 Res 0.355010 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.455863 constrained Stress-tensor-Voigt (kbar): -26.27 -36.28 -20.23 0.02 -0.72 0.57 (Free)E + p*V (eV/cell) -92178.4896 Target enthalpy (eV/cell) -92230.8427 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.209 0.467 0.212 1.977 1.979 1.973 1.979 1.973 0.007 0.004 0.002 0.002 0.008 0.237 0.170 0.218 2 11.229 0.454 0.223 1.977 1.980 1.971 1.978 1.970 0.008 0.004 0.002 0.004 0.009 0.236 0.181 0.232 3 11.183 0.457 0.210 1.976 1.978 1.974 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.238 0.157 0.212 4 11.294 0.451 0.244 1.977 1.976 1.972 1.969 1.965 0.009 0.006 0.005 0.006 0.008 0.230 0.226 0.251 5 11.206 0.452 0.217 1.979 1.980 1.972 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.177 0.223 6 11.215 0.458 0.214 1.978 1.981 1.970 1.981 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.179 0.227 13 11.193 0.365 0.229 1.982 1.974 1.974 1.981 1.974 0.003 0.007 0.007 0.005 0.005 0.223 0.237 0.224 15 11.210 0.366 0.228 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.218 17 11.229 0.395 0.216 1.982 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.240 0.226 19 11.210 0.360 0.233 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.245 0.243 0.219 21 11.200 0.333 0.279 1.984 1.973 1.965 1.976 1.977 0.003 0.007 0.006 0.006 0.005 0.222 0.230 0.234 23 11.207 0.359 0.232 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.244 0.242 0.217 25 11.190 0.360 0.230 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.228 26 11.197 0.362 0.232 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.225 0.230 27 11.196 0.364 0.228 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.226 0.230 28 11.178 0.337 0.244 1.981 1.973 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.225 0.224 29 11.195 0.360 0.234 1.980 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.007 0.236 0.223 0.231 30 11.190 0.353 0.237 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.228 37 11.209 0.399 0.207 1.982 1.976 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.227 39 11.191 0.368 0.222 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.231 0.231 0.223 41 11.188 0.353 0.233 1.981 1.976 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.235 0.227 43 11.190 0.367 0.223 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.223 45 11.177 0.348 0.234 1.981 1.976 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.231 0.226 47 11.193 0.375 0.219 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.223 49 11.174 0.333 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.226 50 11.168 0.322 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.225 51 11.175 0.331 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.228 52 11.168 0.323 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.225 53 11.173 0.328 0.244 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 54 11.173 0.328 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.226 61 11.158 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 65 11.158 0.309 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.157 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.155 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 71 11.157 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 74 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.194 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 85 11.211 0.483 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.482 0.190 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.223 0.169 0.229 91 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.882 -0.046 1.705 1.856 1.649 -0.084 -0.137 -0.077 0.007 0.006 0.006 0.006 0.006 8 6.732 1.893 -0.048 1.699 1.757 1.668 -0.084 -0.105 -0.078 0.007 0.005 0.007 0.006 0.005 9 6.780 1.881 -0.046 1.704 1.848 1.657 -0.083 -0.132 -0.081 0.007 0.006 0.006 0.006 0.005 10 6.772 1.833 -0.031 1.767 1.765 1.701 -0.103 -0.101 -0.086 0.008 0.004 0.004 0.006 0.005 11 6.784 1.882 -0.046 1.702 1.861 1.653 -0.084 -0.139 -0.078 0.007 0.006 0.006 0.007 0.005 12 6.784 1.882 -0.046 1.682 1.871 1.667 -0.083 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.803 1.867 -0.046 1.733 1.745 1.776 -0.095 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 16 6.814 1.872 -0.050 1.721 1.746 1.795 -0.091 -0.102 -0.113 0.009 0.006 0.005 0.008 0.007 18 6.814 1.870 -0.049 1.728 1.756 1.784 -0.095 -0.105 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.816 1.872 -0.050 1.725 1.737 1.806 -0.093 -0.100 -0.116 0.008 0.007 0.005 0.008 0.007 22 6.781 1.876 -0.050 1.739 1.726 1.757 -0.099 -0.099 -0.104 0.008 0.006 0.006 0.008 0.007 24 6.814 1.872 -0.050 1.716 1.743 1.803 -0.090 -0.101 -0.115 0.009 0.007 0.005 0.008 0.007 31 6.813 1.862 -0.045 1.777 1.728 1.771 -0.107 -0.101 -0.106 0.007 0.006 0.006 0.008 0.006 32 6.814 1.862 -0.045 1.766 1.752 1.759 -0.104 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 33 6.798 1.861 -0.042 1.764 1.731 1.761 -0.104 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.818 1.863 -0.046 1.769 1.754 1.760 -0.104 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 35 6.826 1.860 -0.046 1.785 1.725 1.785 -0.110 -0.096 -0.111 0.008 0.006 0.006 0.008 0.006 36 6.818 1.862 -0.046 1.768 1.754 1.762 -0.104 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 38 6.828 1.859 -0.045 1.760 1.764 1.773 -0.103 -0.108 -0.107 0.008 0.007 0.006 0.008 0.006 40 6.837 1.859 -0.047 1.758 1.767 1.785 -0.102 -0.108 -0.110 0.008 0.007 0.006 0.008 0.006 42 6.829 1.859 -0.045 1.759 1.764 1.775 -0.103 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.837 1.859 -0.047 1.757 1.766 1.785 -0.102 -0.108 -0.111 0.008 0.007 0.006 0.008 0.006 46 6.832 1.859 -0.046 1.761 1.765 1.775 -0.103 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.832 1.859 -0.046 1.757 1.765 1.780 -0.102 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 55 6.829 1.857 -0.045 1.767 1.753 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.831 1.857 -0.045 1.767 1.759 1.776 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.840 1.857 -0.046 1.773 1.760 1.782 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.832 1.857 -0.045 1.768 1.759 1.777 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.841 1.857 -0.046 1.774 1.761 1.782 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.831 1.857 -0.045 1.767 1.759 1.775 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.048 1.765 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.841 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.720 1.814 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.874 1.644 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.661 1.549 0.010 0.190 0.328 0.264 0.019 0.018 0.041 0.044 0.043 0.060 0.048 0.046 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 871 MB siesta: ============================== Begin CG move = 18 ============================== outcoor: Atomic coordinates (fractional): 1.00660171 0.66261852 0.37438565 1 1 Zn 0.50630671 0.66055654 0.37396144 1 2 Zn 0.99932571 0.32834675 0.37424432 1 3 Zn 0.50817583 0.32833321 0.37853818 1 4 Zn 1.00508562 0.99356645 0.37395082 1 5 Zn 0.50645442 0.99437516 0.37371824 1 6 Zn 0.68656648 0.65975098 0.38409633 2 7 O 0.19054165 0.64875873 0.38750031 2 8 O 0.69089524 0.32817863 0.38376329 2 9 O 0.18713477 0.33730910 0.38653702 2 10 O 0.68680814 0.99501508 0.38393433 2 11 O 0.18556327 0.99678195 0.38529548 2 12 O 0.23725900 0.15854192 0.35076577 1 13 Zn 0.43050342 0.16351067 0.35025604 2 14 O 0.73628369 0.82756171 0.35163860 1 15 Zn 0.93342301 0.82605312 0.34943945 2 16 O 0.23653573 0.82679555 0.35424170 1 17 Zn 0.43005320 0.82767887 0.34998934 2 18 O 0.73667252 0.49497139 0.35096982 1 19 Zn 0.93535809 0.49586201 0.34870387 2 20 O 0.23509879 0.50883442 0.34232278 1 21 Zn 0.42680648 0.49306522 0.34921515 2 22 O 0.73614459 0.16103227 0.35090902 1 23 Zn 0.93457643 0.16138606 0.34904171 2 24 O 0.49481555 0.16155692 0.28373898 1 25 Zn 0.99511812 0.82798146 0.28287844 1 26 Zn 0.49424049 0.82812729 0.28325430 1 27 Zn 0.98698217 0.49470474 0.28242510 1 28 Zn 0.49521165 0.49403435 0.28340162 1 29 Zn 0.99462143 0.16111354 0.28275039 1 30 Zn 0.18730864 0.16407154 0.28674229 2 31 O 0.68652039 0.82798059 0.28576278 2 32 O 0.18771717 0.82576620 0.28722304 2 33 O 0.68732508 0.49486246 0.28545161 2 34 O 0.18201013 0.49455550 0.28111908 2 35 O 0.68657396 0.16094403 0.28543316 2 36 O 0.24345864 0.99412754 0.25195656 1 37 Zn 0.43508935 0.99530461 0.25253644 2 38 O 0.74359101 0.66175864 0.25189378 1 39 Zn 0.93567404 0.66232368 0.25186670 2 40 O 0.24459436 0.66420888 0.24982980 1 41 Zn 0.43588644 0.66056004 0.25243986 2 42 O 0.74332830 0.32764501 0.25173673 1 43 Zn 0.93560434 0.32659917 0.25188453 2 44 O 0.24493942 0.32604569 0.24971412 1 45 Zn 0.43617756 0.32756210 0.25233212 2 46 O 0.74418303 0.99445845 0.25186016 1 47 Zn 0.93691243 0.99456662 0.25217257 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.29434787 0.41816600 0.42689251 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 19 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = 0.0000 0.0000 0.8127 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8392 -92230.8529 -92230.8611 0.0014 -3.4817 Dipole moment in unit cell = 0.0000 0.0000 0.4316 D Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e siesta: 2 -92230.8449 -92230.8393 -92230.8475 0.0075 -3.4854 Dipole moment in unit cell = 0.0000 0.0000 0.7695 D Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e siesta: 3 -92230.8393 -92230.8513 -92230.8596 0.0010 -3.4818 Dipole moment in unit cell = 0.0000 0.0000 0.7680 D Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e siesta: 4 -92230.8393 -92230.8507 -92230.8589 0.0010 -3.4821 Dipole moment in unit cell = 0.0000 0.0000 0.7749 D Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e siesta: 5 -92230.8392 -92230.8463 -92230.8545 0.0007 -3.4836 Dipole moment in unit cell = 0.0000 0.0000 0.7740 D Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e siesta: 6 -92230.8393 -92230.8412 -92230.8494 0.0001 -3.4828 Dipole moment in unit cell = 0.0000 0.0000 0.7768 D Electric field for dipole correction = -0.000000 -0.000000 -0.000374 Ry/Bohr/e siesta: E_KS(eV) = -92230.8408 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.999616 -3.939513 -0.854549 ---------------------------------------- Max 1.375043 Res 0.354210 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.443332 constrained Stress-tensor-Voigt (kbar): -26.27 -36.28 -20.32 0.01 -0.72 0.58 (Free)E + p*V (eV/cell) -92178.4342 Target enthalpy (eV/cell) -92230.8490 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.209 0.467 0.212 1.977 1.979 1.973 1.979 1.973 0.007 0.004 0.002 0.002 0.008 0.237 0.170 0.218 2 11.229 0.454 0.223 1.977 1.980 1.971 1.978 1.970 0.008 0.004 0.002 0.004 0.009 0.236 0.181 0.232 3 11.183 0.457 0.210 1.976 1.978 1.974 1.980 1.973 0.007 0.005 0.002 0.003 0.009 0.238 0.157 0.212 4 11.294 0.451 0.244 1.977 1.976 1.972 1.969 1.965 0.009 0.006 0.005 0.006 0.008 0.230 0.226 0.251 5 11.206 0.452 0.217 1.979 1.980 1.972 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.177 0.223 6 11.216 0.458 0.214 1.978 1.981 1.970 1.981 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.179 0.227 13 11.193 0.365 0.229 1.982 1.974 1.974 1.981 1.974 0.003 0.007 0.007 0.005 0.005 0.223 0.238 0.224 15 11.210 0.366 0.228 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.218 17 11.229 0.395 0.216 1.982 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.240 0.226 19 11.210 0.360 0.233 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.245 0.243 0.219 21 11.200 0.333 0.279 1.984 1.973 1.965 1.976 1.977 0.003 0.007 0.006 0.006 0.005 0.222 0.230 0.234 23 11.207 0.359 0.232 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.244 0.242 0.217 25 11.190 0.360 0.230 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.228 26 11.196 0.362 0.232 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.225 0.230 27 11.196 0.364 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.226 0.230 28 11.178 0.337 0.244 1.981 1.973 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.225 0.224 29 11.194 0.360 0.234 1.980 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.007 0.236 0.223 0.231 30 11.190 0.352 0.237 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.228 37 11.209 0.399 0.207 1.982 1.976 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.227 39 11.191 0.368 0.222 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.231 0.231 0.223 41 11.187 0.353 0.233 1.981 1.976 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.235 0.227 43 11.190 0.367 0.223 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.223 45 11.177 0.348 0.234 1.981 1.976 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.231 0.226 47 11.192 0.375 0.219 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.223 49 11.173 0.333 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.226 50 11.167 0.322 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.225 51 11.174 0.330 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.228 52 11.168 0.322 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.225 53 11.173 0.328 0.244 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 54 11.172 0.328 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.226 61 11.158 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.229 65 11.158 0.309 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.157 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.155 0.305 0.256 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 71 11.157 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 74 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.194 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 85 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.482 0.190 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.223 0.169 0.229 91 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.882 -0.046 1.705 1.856 1.649 -0.084 -0.137 -0.077 0.007 0.006 0.006 0.006 0.006 8 6.732 1.894 -0.048 1.699 1.757 1.668 -0.084 -0.105 -0.078 0.007 0.005 0.007 0.006 0.005 9 6.780 1.881 -0.046 1.704 1.848 1.657 -0.083 -0.132 -0.081 0.007 0.006 0.006 0.006 0.005 10 6.772 1.833 -0.031 1.767 1.765 1.701 -0.103 -0.101 -0.086 0.008 0.004 0.004 0.006 0.005 11 6.784 1.882 -0.046 1.702 1.861 1.653 -0.084 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.784 1.882 -0.046 1.682 1.871 1.667 -0.083 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.803 1.867 -0.046 1.733 1.745 1.776 -0.095 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 16 6.814 1.872 -0.050 1.721 1.746 1.795 -0.091 -0.102 -0.113 0.009 0.006 0.005 0.008 0.007 18 6.814 1.870 -0.049 1.728 1.755 1.784 -0.095 -0.105 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.817 1.872 -0.050 1.725 1.737 1.807 -0.093 -0.100 -0.116 0.008 0.007 0.005 0.008 0.007 22 6.781 1.876 -0.050 1.739 1.726 1.757 -0.099 -0.099 -0.104 0.008 0.006 0.006 0.008 0.007 24 6.814 1.872 -0.050 1.716 1.743 1.803 -0.090 -0.101 -0.115 0.009 0.007 0.005 0.008 0.007 31 6.813 1.862 -0.045 1.777 1.728 1.772 -0.107 -0.101 -0.106 0.007 0.006 0.006 0.008 0.006 32 6.814 1.862 -0.045 1.766 1.753 1.759 -0.104 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 33 6.798 1.861 -0.042 1.764 1.731 1.761 -0.104 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.818 1.863 -0.046 1.769 1.754 1.760 -0.104 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 35 6.826 1.860 -0.046 1.785 1.725 1.785 -0.110 -0.096 -0.111 0.008 0.006 0.006 0.008 0.006 36 6.818 1.862 -0.046 1.768 1.754 1.762 -0.104 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 38 6.829 1.859 -0.045 1.760 1.764 1.773 -0.103 -0.108 -0.107 0.008 0.007 0.006 0.008 0.006 40 6.837 1.859 -0.047 1.758 1.767 1.785 -0.102 -0.108 -0.110 0.008 0.007 0.006 0.008 0.006 42 6.829 1.859 -0.045 1.759 1.764 1.775 -0.103 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.837 1.859 -0.046 1.757 1.766 1.785 -0.102 -0.108 -0.111 0.008 0.007 0.006 0.008 0.006 46 6.832 1.859 -0.046 1.761 1.765 1.775 -0.103 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.833 1.859 -0.046 1.757 1.765 1.780 -0.102 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 55 6.829 1.857 -0.045 1.767 1.753 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.767 1.760 1.776 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.840 1.857 -0.046 1.773 1.760 1.782 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.832 1.857 -0.045 1.768 1.759 1.777 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.841 1.857 -0.046 1.774 1.761 1.782 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.831 1.857 -0.045 1.767 1.760 1.775 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.048 1.765 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.841 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.720 1.814 -0.108 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.874 1.644 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.660 1.548 0.010 0.190 0.328 0.264 0.019 0.018 0.041 0.044 0.043 0.060 0.048 0.046 mulliken: Qtot = 867.000 cgvc: Finished line minimization 7. Mean atomic displacement = 0.0360 * Maximum dynamic memory allocated = 871 MB siesta: ============================== Begin CG move = 19 ============================== outcoor: Atomic coordinates (fractional): 1.00844756 0.66167495 0.37499436 1 1 Zn 0.50646448 0.66145823 0.37424832 1 2 Zn 0.99776991 0.32826616 0.37443004 1 3 Zn 0.50827654 0.32887885 0.37962872 1 4 Zn 1.00718679 0.99389840 0.37407291 1 5 Zn 0.50675888 0.99456351 0.37413695 1 6 Zn 0.68615171 0.66093822 0.38500171 2 7 O 0.19239842 0.64649618 0.38876460 2 8 O 0.69076745 0.32839467 0.38502561 2 9 O 0.18525418 0.33800011 0.38619629 2 10 O 0.68701159 0.99405567 0.38478787 2 11 O 0.18691633 0.99643615 0.38656650 2 12 O 0.23766554 0.15741583 0.35197209 1 13 Zn 0.43113941 0.16306246 0.35065948 2 14 O 0.73771345 0.82787402 0.35358149 1 15 Zn 0.93326896 0.82637065 0.34991804 2 16 O 0.23775842 0.82609369 0.35626573 1 17 Zn 0.42954196 0.82739566 0.35021099 2 18 O 0.73599902 0.49535764 0.35237452 1 19 Zn 0.93397332 0.49663554 0.34929884 2 20 O 0.23573533 0.50774980 0.34237311 1 21 Zn 0.42653711 0.49333691 0.34945543 2 22 O 0.73572517 0.16049184 0.35227416 1 23 Zn 0.93326620 0.16089819 0.34946704 2 24 O 0.49497612 0.16172933 0.28398092 1 25 Zn 0.99601062 0.82791540 0.28353768 1 26 Zn 0.49460536 0.82833593 0.28348680 1 27 Zn 0.98512267 0.49473064 0.28296122 1 28 Zn 0.49582463 0.49417380 0.28332576 1 29 Zn 0.99557401 0.16134894 0.28338348 1 30 Zn 0.18755510 0.16368726 0.28708362 2 31 O 0.68710586 0.82828973 0.28652818 2 32 O 0.18839951 0.82587223 0.28816115 2 33 O 0.68817420 0.49467774 0.28643520 2 34 O 0.18040341 0.49477057 0.28126152 2 35 O 0.68713651 0.16123454 0.28636301 2 36 O 0.24295795 0.99380539 0.25182068 1 37 Zn 0.43453023 0.99567592 0.25240623 2 38 O 0.74291821 0.66206498 0.25180098 1 39 Zn 0.93430082 0.66277610 0.25164830 2 40 O 0.24394378 0.66470723 0.25045727 1 41 Zn 0.43556152 0.66033483 0.25228236 2 42 O 0.74270381 0.32747772 0.25176295 1 43 Zn 0.93438447 0.32657793 0.25181141 2 44 O 0.24416897 0.32629297 0.25032042 1 45 Zn 0.43562327 0.32795859 0.25242131 2 46 O 0.74347426 0.99487060 0.25174625 1 47 Zn 0.93604259 0.99467284 0.25200294 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.29198939 0.42337250 0.42707253 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 20 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 1.4173 D Electric field for dipole correction = -0.000000 -0.000000 -0.000683 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9859 -92230.3058 -92230.3140 0.0273 -3.5179 Dipole moment in unit cell = -0.0000 -0.0000 -5.0645 D Electric field for dipole correction = 0.000000 0.000000 0.002441 Ry/Bohr/e siesta: 2 -92232.1987 -92230.7463 -92230.7543 0.0814 -3.9863 Dipole moment in unit cell = 0.0000 0.0000 0.4142 D Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e siesta: 3 -92230.9649 -92230.4147 -92230.4234 0.0223 -3.4842 Dipole moment in unit cell = 0.0000 0.0000 0.5482 D Electric field for dipole correction = -0.000000 -0.000000 -0.000264 Ry/Bohr/e siesta: 4 -92230.9622 -92230.4070 -92230.4154 0.0227 -3.4857 Dipole moment in unit cell = 0.0000 0.0000 0.0611 D Electric field for dipole correction = -0.000000 -0.000000 -0.000029 Ry/Bohr/e siesta: 5 -92230.9774 -92230.5987 -92230.6070 0.0152 -3.4826 Dipole moment in unit cell = 0.0000 0.0000 0.8907 D Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e siesta: 6 -92230.9607 -92230.7658 -92230.7742 0.0176 -3.4854 Dipole moment in unit cell = 0.0000 0.0000 0.8014 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 7 -92230.9566 -92230.8081 -92230.8163 0.0119 -3.4856 Dipole moment in unit cell = 0.0000 0.0000 0.7949 D Electric field for dipole correction = -0.000000 -0.000000 -0.000383 Ry/Bohr/e siesta: 8 -92230.9534 -92230.9047 -92230.9129 0.0048 -3.4914 Dipole moment in unit cell = 0.0000 0.0000 0.8313 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: 9 -92230.9519 -92230.9282 -92230.9364 0.0022 -3.4889 Dipole moment in unit cell = 0.0000 0.0000 0.8001 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 10 -92230.9518 -92230.9433 -92230.9515 0.0015 -3.4869 Dipole moment in unit cell = 0.0000 0.0000 0.7972 D Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e siesta: 11 -92230.9517 -92230.9461 -92230.9543 0.0010 -3.4887 Dipole moment in unit cell = 0.0000 0.0000 0.7985 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: 12 -92230.9516 -92230.9464 -92230.9546 0.0006 -3.4893 Dipole moment in unit cell = 0.0000 0.0000 0.8002 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 13 -92230.9515 -92230.9489 -92230.9571 0.0002 -3.4885 Dipole moment in unit cell = 0.0000 0.0000 0.7993 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: E_KS(eV) = -92230.9490 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.769766 -4.148629 -1.319208 ---------------------------------------- Max 1.379709 Res 0.352253 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.377935 constrained Stress-tensor-Voigt (kbar): -25.86 -34.63 -18.40 0.00 -0.65 1.14 (Free)E + p*V (eV/cell) -92181.0577 Target enthalpy (eV/cell) -92230.9572 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.217 0.478 0.209 1.977 1.980 1.974 1.979 1.973 0.007 0.004 0.002 0.003 0.008 0.238 0.169 0.217 2 11.229 0.452 0.225 1.977 1.980 1.971 1.977 1.970 0.008 0.004 0.002 0.004 0.009 0.237 0.182 0.232 3 11.185 0.458 0.211 1.976 1.978 1.974 1.981 1.973 0.007 0.005 0.002 0.003 0.009 0.238 0.158 0.213 4 11.298 0.462 0.238 1.977 1.976 1.972 1.969 1.965 0.009 0.006 0.005 0.006 0.008 0.229 0.224 0.250 5 11.211 0.456 0.217 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.178 0.222 6 11.216 0.459 0.214 1.978 1.981 1.971 1.981 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.179 0.227 13 11.196 0.371 0.226 1.982 1.974 1.975 1.982 1.974 0.003 0.007 0.007 0.005 0.005 0.223 0.237 0.225 15 11.204 0.360 0.231 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.241 0.242 0.217 17 11.229 0.397 0.216 1.982 1.975 1.977 1.983 1.972 0.003 0.006 0.007 0.004 0.006 0.235 0.240 0.226 19 11.207 0.359 0.233 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.244 0.243 0.218 21 11.200 0.334 0.279 1.984 1.974 1.965 1.976 1.977 0.003 0.007 0.006 0.006 0.005 0.222 0.228 0.235 23 11.203 0.358 0.233 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.216 25 11.195 0.370 0.224 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.233 0.225 0.228 26 11.206 0.377 0.224 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.225 0.230 27 11.202 0.375 0.223 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.225 0.231 28 11.182 0.347 0.238 1.981 1.973 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.225 0.223 29 11.200 0.368 0.230 1.980 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.007 0.236 0.223 0.232 30 11.198 0.365 0.231 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.228 37 11.211 0.404 0.204 1.983 1.976 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.227 39 11.195 0.375 0.218 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.231 0.231 0.224 41 11.191 0.360 0.229 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.235 0.227 43 11.193 0.373 0.220 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.224 45 11.178 0.352 0.231 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.231 0.225 47 11.196 0.383 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.224 49 11.173 0.332 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 50 11.166 0.322 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.224 51 11.173 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 52 11.168 0.324 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.225 53 11.173 0.330 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 54 11.171 0.327 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 11.157 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.157 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 11.158 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.157 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.154 0.306 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 71 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.785 1.881 -0.046 1.705 1.862 1.650 -0.083 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 8 6.725 1.891 -0.047 1.698 1.749 1.667 -0.084 -0.102 -0.077 0.007 0.005 0.006 0.006 0.005 9 6.780 1.882 -0.046 1.703 1.851 1.656 -0.083 -0.132 -0.081 0.007 0.006 0.006 0.006 0.005 10 6.765 1.833 -0.031 1.765 1.761 1.697 -0.103 -0.099 -0.085 0.008 0.004 0.004 0.006 0.005 11 6.789 1.881 -0.046 1.701 1.867 1.655 -0.083 -0.140 -0.079 0.007 0.006 0.006 0.007 0.006 12 6.785 1.884 -0.047 1.679 1.871 1.668 -0.082 -0.141 -0.079 0.007 0.006 0.006 0.007 0.005 14 6.801 1.868 -0.046 1.732 1.744 1.775 -0.095 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 16 6.809 1.873 -0.050 1.720 1.746 1.788 -0.092 -0.102 -0.111 0.009 0.006 0.005 0.008 0.007 18 6.815 1.870 -0.050 1.730 1.757 1.782 -0.096 -0.105 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.816 1.872 -0.051 1.724 1.737 1.806 -0.093 -0.100 -0.115 0.008 0.007 0.005 0.008 0.007 22 6.777 1.876 -0.050 1.739 1.725 1.752 -0.099 -0.099 -0.102 0.008 0.006 0.006 0.008 0.007 24 6.813 1.873 -0.050 1.715 1.745 1.800 -0.090 -0.101 -0.114 0.009 0.007 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.775 1.728 1.767 -0.107 -0.102 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.804 1.862 -0.043 1.762 1.749 1.751 -0.102 -0.106 -0.102 0.007 0.006 0.006 0.008 0.006 33 6.791 1.862 -0.042 1.761 1.727 1.756 -0.102 -0.103 -0.100 0.007 0.006 0.006 0.008 0.005 34 6.811 1.864 -0.045 1.769 1.747 1.756 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.825 1.860 -0.046 1.783 1.725 1.784 -0.110 -0.096 -0.111 0.008 0.006 0.006 0.008 0.006 36 6.813 1.862 -0.045 1.768 1.747 1.759 -0.104 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 38 6.826 1.859 -0.045 1.760 1.762 1.771 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 40 6.833 1.859 -0.046 1.760 1.763 1.781 -0.103 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 42 6.827 1.859 -0.045 1.759 1.763 1.773 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 44 6.834 1.859 -0.046 1.759 1.763 1.782 -0.103 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 46 6.830 1.859 -0.045 1.760 1.765 1.773 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.826 1.859 -0.045 1.759 1.760 1.775 -0.102 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 55 6.830 1.858 -0.045 1.768 1.752 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.838 1.857 -0.046 1.772 1.759 1.782 -0.107 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 58 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.839 1.857 -0.046 1.772 1.760 1.781 -0.107 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.048 1.766 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.677 1.553 0.009 0.196 0.332 0.266 0.020 0.018 0.039 0.045 0.044 0.060 0.048 0.047 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 873 MB siesta: ============================== Begin CG move = 20 ============================== outcoor: Atomic coordinates (fractional): 1.01140092 0.66016523 0.37596829 1 1 Zn 0.50671690 0.66290095 0.37470733 1 2 Zn 0.99528064 0.32813721 0.37472719 1 3 Zn 0.50843768 0.32975188 0.38137358 1 4 Zn 1.01054866 0.99442952 0.37426825 1 5 Zn 0.50724601 0.99486488 0.37480688 1 6 Zn 0.68548807 0.66283781 0.38645030 2 7 O 0.19536924 0.64287611 0.39078746 2 8 O 0.69056299 0.32874032 0.38704532 2 9 O 0.18224524 0.33910571 0.38565112 2 10 O 0.68733710 0.99252060 0.38615352 2 11 O 0.18908122 0.99588288 0.38860014 2 12 O 0.23831601 0.15561408 0.35390220 1 13 Zn 0.43215699 0.16234532 0.35130499 2 14 O 0.74000107 0.82837373 0.35669013 1 15 Zn 0.93302248 0.82687871 0.35068379 2 16 O 0.23971473 0.82497071 0.35950418 1 17 Zn 0.42872396 0.82694252 0.35056564 2 18 O 0.73492142 0.49597564 0.35462205 1 19 Zn 0.93175769 0.49787320 0.35025079 2 20 O 0.23675379 0.50601441 0.34245363 1 21 Zn 0.42610612 0.49377161 0.34983987 2 22 O 0.73505410 0.15962715 0.35445839 1 23 Zn 0.93116982 0.16011761 0.35014757 2 24 O 0.49523305 0.16200518 0.28436802 1 25 Zn 0.99743863 0.82780970 0.28459247 1 26 Zn 0.49518917 0.82866975 0.28385879 1 27 Zn 0.98214748 0.49477208 0.28381902 1 28 Zn 0.49680539 0.49439692 0.28320439 1 29 Zn 0.99709814 0.16172559 0.28439642 1 30 Zn 0.18794943 0.16307240 0.28762973 2 31 O 0.68804260 0.82878436 0.28775282 2 32 O 0.18949126 0.82604188 0.28966214 2 33 O 0.68953281 0.49438217 0.28800895 2 34 O 0.17783264 0.49511468 0.28148944 2 35 O 0.68803660 0.16169937 0.28785079 2 36 O 0.24215685 0.99328994 0.25160328 1 37 Zn 0.43363563 0.99627001 0.25219790 2 38 O 0.74184174 0.66255513 0.25165250 1 39 Zn 0.93210366 0.66349996 0.25129886 2 40 O 0.24290286 0.66550460 0.25146120 1 41 Zn 0.43504165 0.65997449 0.25203036 2 42 O 0.74170463 0.32721005 0.25180489 1 43 Zn 0.93243267 0.32654395 0.25169442 2 44 O 0.24293625 0.32668861 0.25129051 1 45 Zn 0.43473641 0.32859297 0.25256400 2 46 O 0.74234023 0.99553004 0.25156398 1 47 Zn 0.93465084 0.99484279 0.25173155 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28821581 0.43170290 0.42736057 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 21 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 2.0570 D Electric field for dipole correction = -0.000000 -0.000000 -0.000991 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9636 -92229.8824 -92229.8906 0.0435 -3.5835 Dipole moment in unit cell = -0.0000 -0.0000 -9.5947 D Electric field for dipole correction = 0.000000 0.000000 0.004624 Ry/Bohr/e siesta: 2 -92235.3405 -92230.2031 -92230.2114 0.9207 -3.9958 Dipole moment in unit cell = 0.0000 0.0000 1.3275 D Electric field for dipole correction = -0.000000 -0.000000 -0.000640 Ry/Bohr/e siesta: 3 -92230.9020 -92229.9549 -92229.9900 0.0350 -3.5314 Dipole moment in unit cell = 0.0000 0.0000 0.4423 D Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e siesta: 4 -92230.8813 -92230.0441 -92230.0521 0.0314 -3.4957 Dipole moment in unit cell = 0.0000 0.0000 0.5297 D Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e siesta: 5 -92230.8796 -92230.0416 -92230.0499 0.0315 -3.4973 Dipole moment in unit cell = 0.0000 0.0000 1.1519 D Electric field for dipole correction = -0.000000 -0.000000 -0.000555 Ry/Bohr/e siesta: 6 -92230.8732 -92230.5100 -92230.5182 0.0234 -3.5027 Dipole moment in unit cell = 0.0000 0.0000 0.9198 D Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e siesta: 7 -92230.8738 -92230.5436 -92230.5517 0.0244 -3.4927 Dipole moment in unit cell = 0.0000 0.0000 0.9642 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 8 -92230.8608 -92230.7283 -92230.7364 0.0065 -3.5062 Dipole moment in unit cell = 0.0000 0.0000 0.8489 D Electric field for dipole correction = -0.000000 -0.000000 -0.000409 Ry/Bohr/e siesta: 9 -92230.8609 -92230.7646 -92230.7727 0.0071 -3.5055 Dipole moment in unit cell = 0.0000 0.0000 0.8432 D Electric field for dipole correction = -0.000000 -0.000000 -0.000406 Ry/Bohr/e siesta: 10 -92230.8574 -92230.8277 -92230.8358 0.0025 -3.4994 Dipole moment in unit cell = 0.0000 0.0000 0.8380 D Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e siesta: 11 -92230.8574 -92230.8367 -92230.8449 0.0021 -3.4993 Dipole moment in unit cell = 0.0000 0.0000 0.8313 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: 12 -92230.8571 -92230.8444 -92230.8525 0.0011 -3.5018 Dipole moment in unit cell = 0.0000 0.0000 0.8339 D Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e siesta: 13 -92230.8571 -92230.8445 -92230.8526 0.0010 -3.5019 Dipole moment in unit cell = 0.0000 0.0000 0.8322 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: 14 -92230.8571 -92230.8506 -92230.8588 0.0003 -3.5005 Dipole moment in unit cell = 0.0000 0.0000 0.8340 D Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e siesta: E_KS(eV) = -92230.8509 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.950020 -4.586326 -0.757566 ---------------------------------------- Max 1.387021 Res 0.383937 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.955207 constrained Stress-tensor-Voigt (kbar): -25.15 -32.33 -15.53 0.00 -0.54 1.86 (Free)E + p*V (eV/cell) -92184.6809 Target enthalpy (eV/cell) -92230.8591 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.231 0.496 0.204 1.976 1.981 1.975 1.978 1.974 0.007 0.004 0.002 0.003 0.008 0.239 0.168 0.216 2 11.230 0.449 0.227 1.977 1.980 1.971 1.976 1.970 0.008 0.004 0.002 0.004 0.008 0.237 0.184 0.232 3 11.187 0.459 0.212 1.976 1.978 1.973 1.981 1.972 0.007 0.005 0.002 0.002 0.009 0.237 0.158 0.214 4 11.304 0.481 0.227 1.977 1.977 1.974 1.970 1.966 0.008 0.006 0.004 0.006 0.008 0.228 0.222 0.248 5 11.220 0.463 0.218 1.978 1.981 1.972 1.978 1.972 0.007 0.003 0.002 0.003 0.008 0.236 0.178 0.221 6 11.217 0.459 0.215 1.978 1.981 1.971 1.980 1.970 0.007 0.004 0.002 0.003 0.008 0.235 0.179 0.226 13 11.201 0.381 0.222 1.982 1.973 1.976 1.982 1.974 0.004 0.007 0.007 0.005 0.006 0.223 0.236 0.225 15 11.193 0.350 0.237 1.980 1.973 1.978 1.982 1.970 0.004 0.006 0.007 0.003 0.005 0.238 0.243 0.216 17 11.230 0.399 0.217 1.981 1.976 1.977 1.983 1.971 0.004 0.006 0.007 0.004 0.006 0.232 0.239 0.227 19 11.203 0.357 0.234 1.983 1.973 1.977 1.982 1.971 0.003 0.007 0.007 0.003 0.005 0.241 0.243 0.217 21 11.199 0.336 0.278 1.984 1.974 1.965 1.976 1.976 0.003 0.007 0.006 0.006 0.005 0.221 0.225 0.237 23 11.198 0.356 0.233 1.983 1.973 1.977 1.983 1.972 0.003 0.007 0.007 0.003 0.005 0.239 0.243 0.214 25 11.202 0.385 0.216 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.233 0.225 0.229 26 11.220 0.402 0.212 1.981 1.975 1.978 1.980 1.975 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.230 27 11.213 0.393 0.214 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.005 0.007 0.234 0.224 0.233 28 11.189 0.363 0.229 1.982 1.973 1.977 1.981 1.976 0.004 0.006 0.006 0.004 0.006 0.237 0.225 0.221 29 11.209 0.381 0.224 1.980 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.007 0.236 0.223 0.233 30 11.211 0.384 0.221 1.980 1.975 1.978 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.238 0.225 0.228 37 11.213 0.410 0.201 1.983 1.976 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.227 39 11.202 0.387 0.212 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.005 0.231 0.231 0.226 41 11.198 0.372 0.222 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.235 0.227 43 11.199 0.382 0.215 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.005 0.230 0.231 0.226 45 11.180 0.358 0.227 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.231 0.225 47 11.203 0.396 0.207 1.983 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.230 0.230 0.225 49 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 50 11.165 0.322 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 51 11.171 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 52 11.167 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 53 11.174 0.332 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 54 11.170 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.224 61 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.155 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.230 69 11.153 0.307 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.227 0.230 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.791 1.879 -0.046 1.704 1.870 1.652 -0.083 -0.139 -0.077 0.007 0.006 0.006 0.006 0.006 8 6.713 1.884 -0.043 1.695 1.740 1.666 -0.084 -0.097 -0.075 0.007 0.005 0.006 0.006 0.005 9 6.781 1.883 -0.047 1.700 1.856 1.654 -0.083 -0.133 -0.080 0.007 0.006 0.006 0.006 0.005 10 6.754 1.833 -0.030 1.759 1.755 1.691 -0.103 -0.095 -0.082 0.008 0.004 0.004 0.006 0.005 11 6.796 1.878 -0.046 1.700 1.876 1.659 -0.082 -0.141 -0.079 0.008 0.006 0.006 0.007 0.006 12 6.786 1.886 -0.049 1.675 1.871 1.671 -0.080 -0.141 -0.079 0.008 0.006 0.006 0.007 0.005 14 6.798 1.869 -0.046 1.730 1.742 1.773 -0.094 -0.103 -0.106 0.008 0.006 0.005 0.008 0.006 16 6.801 1.874 -0.049 1.719 1.746 1.777 -0.092 -0.101 -0.108 0.008 0.006 0.005 0.008 0.007 18 6.816 1.871 -0.051 1.734 1.758 1.779 -0.097 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 20 6.814 1.873 -0.051 1.723 1.737 1.804 -0.092 -0.100 -0.115 0.008 0.007 0.005 0.009 0.007 22 6.771 1.876 -0.049 1.739 1.724 1.745 -0.098 -0.099 -0.100 0.007 0.006 0.006 0.008 0.007 24 6.810 1.874 -0.050 1.713 1.747 1.795 -0.089 -0.102 -0.113 0.009 0.007 0.005 0.008 0.007 31 6.803 1.864 -0.044 1.772 1.729 1.759 -0.105 -0.103 -0.101 0.007 0.006 0.006 0.008 0.006 32 6.789 1.864 -0.041 1.755 1.742 1.739 -0.100 -0.105 -0.098 0.007 0.006 0.006 0.007 0.005 33 6.780 1.865 -0.041 1.757 1.720 1.748 -0.101 -0.102 -0.098 0.007 0.005 0.006 0.008 0.005 34 6.801 1.866 -0.044 1.768 1.737 1.750 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 35 6.822 1.860 -0.046 1.781 1.726 1.782 -0.109 -0.096 -0.110 0.008 0.006 0.006 0.008 0.006 36 6.802 1.863 -0.044 1.767 1.737 1.755 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.822 1.859 -0.044 1.760 1.759 1.768 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 40 6.827 1.860 -0.045 1.763 1.756 1.776 -0.104 -0.105 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.822 1.859 -0.045 1.759 1.760 1.769 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 44 6.828 1.860 -0.045 1.761 1.757 1.778 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.826 1.859 -0.045 1.759 1.764 1.769 -0.102 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.816 1.859 -0.043 1.761 1.751 1.767 -0.103 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.769 1.749 1.784 -0.106 -0.105 -0.109 0.009 0.006 0.006 0.008 0.006 56 6.833 1.858 -0.045 1.769 1.757 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.857 -0.045 1.769 1.757 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.832 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 1.857 -0.045 1.770 1.759 1.780 -0.106 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.833 1.858 -0.045 1.769 1.757 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.048 1.766 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.767 1.781 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.700 1.557 0.008 0.204 0.338 0.269 0.022 0.018 0.036 0.046 0.045 0.059 0.048 0.049 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 875 MB siesta: ============================== Begin CG move = 21 ============================== outcoor: Atomic coordinates (fractional): 1.00889567 0.66144588 0.37514213 1 1 Zn 0.50650278 0.66167713 0.37431796 1 2 Zn 0.99739222 0.32824659 0.37447513 1 3 Zn 0.50830099 0.32901131 0.37989346 1 4 Zn 1.00769688 0.99397899 0.37410255 1 5 Zn 0.50683279 0.99460924 0.37423860 1 6 Zn 0.68605102 0.66122644 0.38522150 2 7 O 0.19284918 0.64594691 0.38907153 2 8 O 0.69073643 0.32844711 0.38533206 2 9 O 0.18479764 0.33816786 0.38611357 2 10 O 0.68706098 0.99382275 0.38499507 2 11 O 0.18724481 0.99635221 0.38687506 2 12 O 0.23776424 0.15714245 0.35226494 1 13 Zn 0.43129381 0.16295365 0.35075743 2 14 O 0.73806055 0.82794984 0.35405316 1 15 Zn 0.93323157 0.82644774 0.35003423 2 16 O 0.23805525 0.82592330 0.35675710 1 17 Zn 0.42941784 0.82732690 0.35026480 2 18 O 0.73583552 0.49545141 0.35271554 1 19 Zn 0.93363715 0.49682333 0.34944328 2 20 O 0.23588986 0.50748649 0.34238532 1 21 Zn 0.42647171 0.49340286 0.34951376 2 22 O 0.73562335 0.16036064 0.35260558 1 23 Zn 0.93294812 0.16077976 0.34957030 2 24 O 0.49501511 0.16177118 0.28403966 1 25 Zn 0.99622729 0.82789936 0.28369772 1 26 Zn 0.49469394 0.82838658 0.28354324 1 27 Zn 0.98467125 0.49473693 0.28309137 1 28 Zn 0.49597344 0.49420765 0.28330735 1 29 Zn 0.99580527 0.16140609 0.28353717 1 30 Zn 0.18761493 0.16359397 0.28716648 2 31 O 0.68724799 0.82836478 0.28671399 2 32 O 0.18856516 0.82589797 0.28838890 2 33 O 0.68838034 0.49463289 0.28667398 2 34 O 0.18001335 0.49482278 0.28129611 2 35 O 0.68727308 0.16130507 0.28658875 2 36 O 0.24283640 0.99372718 0.25178770 1 37 Zn 0.43439449 0.99576606 0.25237462 2 38 O 0.74275488 0.66213935 0.25177845 1 39 Zn 0.93396744 0.66288593 0.25159528 2 40 O 0.24378584 0.66482821 0.25060959 1 41 Zn 0.43548264 0.66028015 0.25224412 2 42 O 0.74255221 0.32743711 0.25176931 1 43 Zn 0.93408832 0.32657277 0.25179366 2 44 O 0.24398193 0.32635300 0.25046761 1 45 Zn 0.43548871 0.32805485 0.25244296 2 46 O 0.74330220 0.99497066 0.25171859 1 47 Zn 0.93583142 0.99469862 0.25196177 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.29141683 0.42463646 0.42711624 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 22 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 0.2259 D Electric field for dipole correction = -0.000000 -0.000000 -0.000109 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.0088 -92231.7264 -92231.7346 0.0334 -3.4766 Dipole moment in unit cell = 0.0000 0.0000 7.0438 D Electric field for dipole correction = -0.000000 -0.000000 -0.003395 Ry/Bohr/e siesta: 2 -92233.0468 -92230.6574 -92230.6658 0.2992 -3.7723 Dipole moment in unit cell = 0.0000 0.0000 0.6605 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 3 -92230.9792 -92231.6633 -92231.7254 0.0307 -3.4833 Dipole moment in unit cell = 0.0000 0.0000 1.0272 D Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e siesta: 4 -92230.9687 -92231.5970 -92231.6052 0.0280 -3.4976 Dipole moment in unit cell = 0.0000 0.0000 1.2467 D Electric field for dipole correction = -0.000000 -0.000000 -0.000601 Ry/Bohr/e siesta: 5 -92230.9641 -92231.4603 -92231.4684 0.0225 -3.5125 Dipole moment in unit cell = 0.0000 0.0000 0.8079 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 6 -92230.9702 -92231.1516 -92231.1597 0.0278 -3.5032 Dipole moment in unit cell = 0.0000 0.0000 0.3077 D Electric field for dipole correction = -0.000000 -0.000000 -0.000148 Ry/Bohr/e siesta: 7 -92230.9695 -92231.1028 -92231.1110 0.0182 -3.4875 Dipole moment in unit cell = 0.0000 0.0000 0.8127 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: 8 -92230.9560 -92230.9758 -92230.9842 0.0064 -3.4859 Dipole moment in unit cell = 0.0000 0.0000 0.8009 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 9 -92230.9559 -92230.9739 -92230.9821 0.0061 -3.4849 Dipole moment in unit cell = 0.0000 0.0000 0.8124 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: 10 -92230.9529 -92230.9392 -92230.9474 0.0020 -3.4918 Dipole moment in unit cell = 0.0000 0.0000 0.7928 D Electric field for dipole correction = -0.000000 -0.000000 -0.000382 Ry/Bohr/e siesta: 11 -92230.9529 -92230.9393 -92230.9475 0.0019 -3.4917 Dipole moment in unit cell = 0.0000 0.0000 0.8073 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 12 -92230.9526 -92230.9432 -92230.9514 0.0010 -3.4893 Dipole moment in unit cell = 0.0000 0.0000 0.7998 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: 13 -92230.9526 -92230.9438 -92230.9520 0.0009 -3.4891 Dipole moment in unit cell = 0.0000 0.0000 0.8034 D Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e siesta: 14 -92230.9526 -92230.9478 -92230.9560 0.0003 -3.4901 Dipole moment in unit cell = 0.0000 0.0000 0.8043 D Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e siesta: E_KS(eV) = -92230.9487 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 2.888098 -4.224265 -1.492512 ---------------------------------------- Max 1.380460 Res 0.354580 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.403722 constrained Stress-tensor-Voigt (kbar): -25.73 -34.24 -17.94 0.01 -0.64 1.24 (Free)E + p*V (eV/cell) -92181.6873 Target enthalpy (eV/cell) -92230.9569 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.219 0.480 0.208 1.977 1.980 1.974 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.238 0.169 0.217 2 11.229 0.452 0.225 1.977 1.980 1.971 1.977 1.970 0.008 0.004 0.002 0.004 0.009 0.237 0.183 0.232 3 11.185 0.458 0.211 1.976 1.978 1.974 1.981 1.973 0.007 0.005 0.002 0.003 0.009 0.238 0.158 0.213 4 11.298 0.465 0.236 1.977 1.977 1.972 1.970 1.965 0.009 0.006 0.005 0.006 0.008 0.229 0.224 0.249 5 11.212 0.457 0.217 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.178 0.222 6 11.216 0.459 0.215 1.978 1.981 1.971 1.980 1.970 0.007 0.004 0.002 0.003 0.008 0.234 0.179 0.227 13 11.197 0.373 0.225 1.982 1.974 1.975 1.982 1.974 0.004 0.007 0.007 0.005 0.005 0.223 0.237 0.225 15 11.202 0.359 0.232 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.241 0.243 0.217 17 11.229 0.397 0.216 1.982 1.975 1.977 1.983 1.972 0.003 0.006 0.007 0.004 0.006 0.234 0.240 0.226 19 11.207 0.358 0.233 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.243 0.218 21 11.199 0.335 0.279 1.984 1.974 1.965 1.976 1.977 0.003 0.007 0.006 0.006 0.005 0.221 0.227 0.236 23 11.202 0.358 0.233 1.983 1.973 1.977 1.983 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.215 25 11.196 0.372 0.223 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.233 0.225 0.228 26 11.208 0.381 0.222 1.980 1.975 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.225 0.230 27 11.204 0.378 0.221 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.225 0.231 28 11.183 0.349 0.237 1.981 1.973 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.223 29 11.201 0.370 0.229 1.980 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.007 0.236 0.223 0.232 30 11.200 0.368 0.229 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.228 37 11.211 0.405 0.204 1.983 1.976 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.232 0.227 39 11.196 0.377 0.217 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.231 0.231 0.224 41 11.192 0.362 0.227 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.235 0.227 43 11.194 0.374 0.219 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.224 45 11.178 0.353 0.230 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.231 0.225 47 11.198 0.385 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.224 49 11.173 0.332 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 50 11.166 0.322 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.224 51 11.173 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 52 11.168 0.324 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.225 53 11.173 0.330 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 54 11.171 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 11.157 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 63 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 11.158 0.309 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.156 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 69 11.154 0.306 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 71 11.156 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.786 1.881 -0.046 1.705 1.863 1.651 -0.083 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 8 6.723 1.890 -0.046 1.697 1.748 1.667 -0.084 -0.102 -0.076 0.007 0.005 0.006 0.006 0.005 9 6.780 1.882 -0.046 1.702 1.852 1.656 -0.083 -0.133 -0.081 0.007 0.006 0.006 0.006 0.005 10 6.764 1.833 -0.031 1.764 1.760 1.696 -0.103 -0.098 -0.084 0.008 0.004 0.004 0.006 0.005 11 6.790 1.880 -0.046 1.701 1.868 1.656 -0.083 -0.140 -0.079 0.007 0.006 0.006 0.007 0.006 12 6.785 1.884 -0.047 1.679 1.871 1.669 -0.082 -0.141 -0.079 0.007 0.006 0.006 0.007 0.005 14 6.801 1.868 -0.046 1.732 1.743 1.775 -0.095 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 16 6.808 1.873 -0.050 1.720 1.746 1.787 -0.092 -0.102 -0.111 0.009 0.006 0.005 0.008 0.007 18 6.815 1.871 -0.050 1.731 1.757 1.782 -0.096 -0.105 -0.108 0.008 0.006 0.005 0.008 0.007 20 6.816 1.872 -0.051 1.724 1.737 1.806 -0.093 -0.100 -0.115 0.008 0.007 0.005 0.008 0.007 22 6.776 1.876 -0.050 1.739 1.725 1.751 -0.099 -0.099 -0.102 0.008 0.006 0.006 0.008 0.007 24 6.813 1.873 -0.050 1.715 1.745 1.800 -0.090 -0.101 -0.114 0.009 0.007 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.775 1.728 1.766 -0.106 -0.102 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.802 1.862 -0.043 1.761 1.748 1.750 -0.102 -0.106 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.789 1.862 -0.041 1.760 1.726 1.755 -0.102 -0.103 -0.100 0.007 0.006 0.006 0.008 0.005 34 6.810 1.864 -0.045 1.769 1.746 1.756 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.825 1.860 -0.046 1.783 1.725 1.784 -0.110 -0.096 -0.111 0.008 0.006 0.006 0.008 0.006 36 6.811 1.862 -0.045 1.768 1.746 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 38 6.825 1.859 -0.045 1.760 1.762 1.771 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 40 6.833 1.859 -0.046 1.760 1.762 1.780 -0.103 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 42 6.826 1.859 -0.045 1.759 1.762 1.773 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 44 6.833 1.859 -0.046 1.759 1.762 1.782 -0.103 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.760 1.765 1.773 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.825 1.859 -0.045 1.759 1.759 1.774 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.830 1.858 -0.045 1.768 1.751 1.782 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.768 1.758 1.778 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.837 1.857 -0.045 1.771 1.759 1.781 -0.107 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 58 6.832 1.857 -0.045 1.768 1.757 1.778 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.838 1.857 -0.046 1.772 1.760 1.781 -0.107 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 62 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.048 1.766 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.680 1.554 0.009 0.197 0.333 0.266 0.020 0.018 0.039 0.045 0.044 0.060 0.048 0.047 mulliken: Qtot = 867.000 cgvc: Finished line minimization 8. Mean atomic displacement = 0.0447 * Maximum dynamic memory allocated = 877 MB siesta: ============================== Begin CG move = 22 ============================== outcoor: Atomic coordinates (fractional): 1.01118597 0.66116228 0.37664964 1 1 Zn 0.50593348 0.66084496 0.37460405 1 2 Zn 0.99398027 0.32846115 0.37478863 1 3 Zn 0.50622449 0.32833670 0.38144788 1 4 Zn 1.00756770 0.99447383 0.37431365 1 5 Zn 0.50651038 0.99471501 0.37459970 1 6 Zn 0.68528380 0.66133363 0.38661100 2 7 O 0.19489187 0.64183908 0.39070005 2 8 O 0.69074797 0.32804989 0.38682099 2 9 O 0.18501134 0.34068398 0.38664868 2 10 O 0.68657460 0.99483349 0.38644820 2 11 O 0.18798467 0.99554780 0.38880846 2 12 O 0.23921714 0.15676135 0.35361485 1 13 Zn 0.43253445 0.16528510 0.35104015 2 14 O 0.73886527 0.82753032 0.35515027 1 15 Zn 0.93485945 0.82607147 0.35025872 2 16 O 0.23849751 0.82597433 0.35780049 1 17 Zn 0.42895668 0.82762782 0.34983005 2 18 O 0.73557603 0.49573276 0.35401677 1 19 Zn 0.93218581 0.49758822 0.34980424 2 20 O 0.23539545 0.50509687 0.34194725 1 21 Zn 0.42800435 0.49262519 0.34969948 2 22 O 0.73552886 0.16075607 0.35397608 1 23 Zn 0.93214506 0.16028869 0.34965464 2 24 O 0.49481554 0.16194240 0.28481420 1 25 Zn 0.99480241 0.82816821 0.28431779 1 26 Zn 0.49526800 0.82836234 0.28417930 1 27 Zn 0.98381719 0.49525476 0.28373633 1 28 Zn 0.49651478 0.49445146 0.28371413 1 29 Zn 0.99416527 0.16117075 0.28395547 1 30 Zn 0.18784495 0.16243733 0.28758441 2 31 O 0.68724287 0.82890142 0.28773697 2 32 O 0.18899669 0.82721252 0.29000744 2 33 O 0.68884376 0.49465828 0.28746777 2 34 O 0.17665207 0.49516589 0.28186323 2 35 O 0.68736457 0.16162900 0.28743238 2 36 O 0.24193420 0.99378972 0.25223738 1 37 Zn 0.43405616 0.99560519 0.25199561 2 38 O 0.74086910 0.66294804 0.25181729 1 39 Zn 0.93345503 0.66410790 0.25155166 2 40 O 0.24316535 0.66579255 0.25174065 1 41 Zn 0.43495609 0.66122230 0.25202527 2 42 O 0.74099924 0.32737814 0.25180922 1 43 Zn 0.93339819 0.32603531 0.25169781 2 44 O 0.24350847 0.32641169 0.25152528 1 45 Zn 0.43471432 0.32834838 0.25211280 2 46 O 0.74246001 0.99465709 0.25194170 1 47 Zn 0.93570679 0.99472906 0.25207666 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28558855 0.43156300 0.42615685 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 23 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 1.6324 D Electric field for dipole correction = -0.000000 -0.000000 -0.000787 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1373 -92230.3366 -92230.3447 0.0862 -3.5976 Dipole moment in unit cell = -0.0000 -0.0000 -7.8384 D Electric field for dipole correction = 0.000000 0.000000 0.003778 Ry/Bohr/e siesta: 2 -92233.9878 -92230.5615 -92230.5694 0.2124 -4.0147 Dipole moment in unit cell = 0.0000 0.0000 0.6060 D Electric field for dipole correction = -0.000000 -0.000000 -0.000292 Ry/Bohr/e siesta: 3 -92231.0726 -92230.4248 -92230.4476 0.0751 -3.5288 Dipole moment in unit cell = 0.0000 0.0000 0.3264 D Electric field for dipole correction = -0.000000 -0.000000 -0.000157 Ry/Bohr/e siesta: 4 -92231.0701 -92230.4541 -92230.4622 0.0708 -3.5174 Dipole moment in unit cell = 0.0000 0.0000 0.5435 D Electric field for dipole correction = -0.000000 -0.000000 -0.000262 Ry/Bohr/e siesta: 5 -92231.0666 -92230.4623 -92230.4705 0.0666 -3.5233 Dipole moment in unit cell = 0.0000 0.0000 0.8609 D Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e siesta: 6 -92231.0654 -92230.7861 -92230.7943 0.0265 -3.5079 Dipole moment in unit cell = 0.0000 0.0000 0.6970 D Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e siesta: 7 -92231.0591 -92230.8634 -92230.8715 0.0187 -3.5079 Dipole moment in unit cell = 0.0000 0.0000 0.7229 D Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e siesta: 8 -92231.0543 -92230.9830 -92230.9911 0.0116 -3.5233 Dipole moment in unit cell = 0.0000 0.0000 0.6816 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 9 -92231.0534 -92230.9955 -92231.0037 0.0081 -3.5225 Dipole moment in unit cell = 0.0000 0.0000 0.6645 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 10 -92231.0514 -92231.0353 -92231.0434 0.0016 -3.5192 Dipole moment in unit cell = 0.0000 0.0000 0.6653 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: 11 -92231.0512 -92231.0361 -92231.0442 0.0014 -3.5198 Dipole moment in unit cell = 0.0000 0.0000 0.6695 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 12 -92231.0510 -92231.0430 -92231.0511 0.0011 -3.5208 Dipole moment in unit cell = 0.0000 0.0000 0.6749 D Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e siesta: 13 -92231.0510 -92231.0462 -92231.0543 0.0003 -3.5197 Dipole moment in unit cell = 0.0000 0.0000 0.6716 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: E_KS(eV) = -92231.0462 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.108803 -4.180133 -1.468337 ---------------------------------------- Max 1.385024 Res 0.355449 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.516018 constrained Stress-tensor-Voigt (kbar): -23.55 -31.86 -16.89 -0.43 -0.97 1.47 (Free)E + p*V (eV/cell) -92185.3330 Target enthalpy (eV/cell) -92231.0543 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.229 0.498 0.203 1.977 1.980 1.975 1.978 1.974 0.007 0.004 0.002 0.003 0.008 0.237 0.167 0.216 2 11.230 0.454 0.224 1.977 1.980 1.972 1.976 1.970 0.008 0.004 0.002 0.004 0.008 0.236 0.183 0.232 3 11.192 0.471 0.207 1.976 1.977 1.975 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.237 0.155 0.213 4 11.297 0.475 0.227 1.977 1.976 1.974 1.971 1.966 0.008 0.006 0.005 0.006 0.008 0.227 0.223 0.249 5 11.217 0.464 0.216 1.978 1.981 1.973 1.979 1.972 0.007 0.004 0.002 0.002 0.008 0.234 0.176 0.222 6 11.221 0.464 0.213 1.978 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.003 0.008 0.233 0.178 0.227 13 11.209 0.393 0.216 1.982 1.974 1.976 1.982 1.974 0.004 0.007 0.007 0.005 0.006 0.223 0.237 0.224 15 11.209 0.371 0.226 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.241 0.242 0.216 17 11.234 0.403 0.214 1.982 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.233 0.240 0.227 19 11.209 0.363 0.231 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.244 0.243 0.217 21 11.204 0.343 0.278 1.984 1.975 1.963 1.975 1.977 0.003 0.007 0.006 0.006 0.005 0.221 0.223 0.236 23 11.204 0.359 0.233 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.243 0.214 25 11.202 0.384 0.216 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.225 0.229 26 11.209 0.386 0.219 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.229 27 11.206 0.379 0.221 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.005 0.007 0.236 0.225 0.231 28 11.182 0.352 0.234 1.981 1.973 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.221 29 11.211 0.383 0.223 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.236 0.224 0.233 30 11.202 0.373 0.226 1.980 1.974 1.978 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.224 0.227 37 11.212 0.410 0.200 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 39 11.203 0.389 0.211 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.005 0.230 0.232 0.225 41 11.200 0.379 0.219 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.235 0.227 43 11.198 0.382 0.215 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.005 0.230 0.231 0.225 45 11.182 0.363 0.225 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.231 0.226 47 11.203 0.395 0.207 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 49 11.170 0.329 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.166 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 51 11.170 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 52 11.167 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 53 11.170 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 54 11.170 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.156 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.155 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 69 11.153 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.783 1.883 -0.046 1.703 1.860 1.649 -0.083 -0.137 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.707 1.883 -0.042 1.698 1.733 1.660 -0.084 -0.096 -0.074 0.007 0.005 0.006 0.006 0.005 9 6.778 1.883 -0.046 1.699 1.854 1.656 -0.082 -0.133 -0.083 0.007 0.006 0.006 0.006 0.005 10 6.773 1.836 -0.034 1.768 1.764 1.706 -0.106 -0.100 -0.089 0.008 0.004 0.004 0.006 0.005 11 6.785 1.883 -0.046 1.701 1.865 1.650 -0.083 -0.139 -0.078 0.007 0.006 0.006 0.006 0.006 12 6.776 1.889 -0.048 1.672 1.866 1.667 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.805 1.869 -0.047 1.737 1.743 1.777 -0.097 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 16 6.804 1.874 -0.050 1.720 1.742 1.786 -0.092 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.733 1.755 1.781 -0.097 -0.105 -0.108 0.008 0.007 0.005 0.008 0.007 20 6.813 1.873 -0.051 1.724 1.735 1.804 -0.093 -0.100 -0.114 0.008 0.007 0.005 0.009 0.007 22 6.775 1.877 -0.050 1.739 1.724 1.751 -0.099 -0.099 -0.102 0.007 0.006 0.006 0.008 0.007 24 6.814 1.874 -0.051 1.714 1.745 1.801 -0.090 -0.102 -0.114 0.009 0.007 0.005 0.008 0.007 31 6.802 1.863 -0.043 1.767 1.726 1.766 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.800 1.863 -0.043 1.762 1.743 1.749 -0.102 -0.105 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.785 1.863 -0.041 1.759 1.716 1.760 -0.102 -0.101 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.804 1.865 -0.045 1.766 1.742 1.753 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 35 6.828 1.861 -0.047 1.786 1.728 1.782 -0.112 -0.096 -0.110 0.008 0.007 0.007 0.008 0.006 36 6.805 1.863 -0.044 1.765 1.742 1.756 -0.103 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 38 6.819 1.859 -0.044 1.761 1.756 1.767 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 40 6.828 1.859 -0.045 1.759 1.758 1.779 -0.103 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 42 6.822 1.859 -0.045 1.760 1.760 1.766 -0.103 -0.106 -0.106 0.008 0.007 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.758 1.757 1.780 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.825 1.859 -0.045 1.761 1.763 1.767 -0.103 -0.107 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.823 1.860 -0.045 1.759 1.757 1.773 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.829 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.833 1.858 -0.045 1.769 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.857 -0.045 1.769 1.759 1.779 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.831 1.858 -0.045 1.768 1.756 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.781 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.670 1.502 0.011 0.207 0.341 0.273 0.024 0.017 0.038 0.047 0.046 0.063 0.048 0.054 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 878 MB siesta: ============================== Begin CG move = 23 ============================== outcoor: Atomic coordinates (fractional): 1.01109927 0.66117301 0.37659258 1 1 Zn 0.50595503 0.66087646 0.37459322 1 2 Zn 0.99410943 0.32845303 0.37477676 1 3 Zn 0.50630310 0.32836223 0.38138904 1 4 Zn 1.00757259 0.99445510 0.37430565 1 5 Zn 0.50652259 0.99471101 0.37458603 1 6 Zn 0.68531284 0.66132957 0.38655840 2 7 O 0.19481455 0.64199458 0.39063840 2 8 O 0.69074754 0.32806493 0.38676463 2 9 O 0.18500325 0.34058873 0.38662843 2 10 O 0.68659301 0.99479523 0.38639320 2 11 O 0.18795667 0.99557825 0.38873527 2 12 O 0.23916214 0.15677578 0.35356375 1 13 Zn 0.43248748 0.16519684 0.35102944 2 14 O 0.73883480 0.82754620 0.35510874 1 15 Zn 0.93479783 0.82608571 0.35025022 2 16 O 0.23848077 0.82597240 0.35776099 1 17 Zn 0.42897414 0.82761643 0.34984651 2 18 O 0.73558585 0.49572211 0.35396751 1 19 Zn 0.93224075 0.49755926 0.34979058 2 20 O 0.23541416 0.50518732 0.34196384 1 21 Zn 0.42794634 0.49265463 0.34969245 2 22 O 0.73553244 0.16074110 0.35392420 1 23 Zn 0.93217546 0.16030728 0.34965144 2 24 O 0.49482309 0.16193591 0.28478488 1 25 Zn 0.99485635 0.82815803 0.28429432 1 26 Zn 0.49524627 0.82836325 0.28415522 1 27 Zn 0.98384952 0.49523516 0.28371192 1 28 Zn 0.49649429 0.49444223 0.28369873 1 29 Zn 0.99422735 0.16117966 0.28393964 1 30 Zn 0.18783624 0.16248111 0.28756859 2 31 O 0.68724307 0.82888111 0.28769825 2 32 O 0.18898035 0.82716276 0.28994617 2 33 O 0.68882621 0.49465732 0.28743772 2 34 O 0.17677931 0.49515290 0.28184176 2 35 O 0.68736111 0.16161674 0.28740045 2 36 O 0.24196835 0.99378736 0.25222036 1 37 Zn 0.43406896 0.99561128 0.25200996 2 38 O 0.74094049 0.66291743 0.25181582 1 39 Zn 0.93347443 0.66406165 0.25155331 2 40 O 0.24318884 0.66575605 0.25169783 1 41 Zn 0.43497602 0.66118664 0.25203355 2 42 O 0.74105803 0.32738037 0.25180771 1 43 Zn 0.93342432 0.32605566 0.25170144 2 44 O 0.24352639 0.32640947 0.25148524 1 45 Zn 0.43474364 0.32833727 0.25212529 2 46 O 0.74249189 0.99466896 0.25193325 1 47 Zn 0.93571151 0.99472791 0.25207231 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28580918 0.43130080 0.42619316 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 24 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 0.6483 D Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.0513 -92231.0704 -92231.0785 0.0036 -3.5164 Dipole moment in unit cell = 0.0000 0.0000 0.9582 D Electric field for dipole correction = -0.000000 -0.000000 -0.000462 Ry/Bohr/e siesta: 2 -92231.0546 -92231.0502 -92231.0583 0.0067 -3.5343 Dipole moment in unit cell = 0.0000 0.0000 0.6868 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 3 -92231.0511 -92231.0677 -92231.0757 0.0030 -3.5184 Dipole moment in unit cell = 0.0000 0.0000 0.6815 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 4 -92231.0512 -92231.0674 -92231.0756 0.0029 -3.5183 Dipole moment in unit cell = 0.0000 0.0000 0.6726 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: 5 -92231.0512 -92231.0596 -92231.0677 0.0009 -3.5193 Dipole moment in unit cell = 0.0000 0.0000 0.6669 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: 6 -92231.0512 -92231.0534 -92231.0616 0.0004 -3.5182 Dipole moment in unit cell = 0.0000 0.0000 0.6728 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: E_KS(eV) = -92231.0531 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.066378 -4.181844 -1.522302 ---------------------------------------- Max 1.384860 Res 0.354674 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.505304 constrained Stress-tensor-Voigt (kbar): -23.61 -31.93 -16.91 -0.41 -0.95 1.47 (Free)E + p*V (eV/cell) -92185.2350 Target enthalpy (eV/cell) -92231.0612 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.228 0.497 0.203 1.977 1.980 1.975 1.978 1.974 0.007 0.004 0.002 0.003 0.008 0.237 0.167 0.216 2 11.230 0.454 0.224 1.977 1.980 1.972 1.976 1.970 0.008 0.004 0.002 0.004 0.008 0.236 0.183 0.232 3 11.192 0.470 0.207 1.976 1.977 1.975 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.237 0.155 0.213 4 11.297 0.474 0.227 1.977 1.976 1.974 1.971 1.966 0.008 0.006 0.005 0.006 0.008 0.227 0.223 0.249 5 11.217 0.464 0.216 1.978 1.981 1.973 1.979 1.972 0.007 0.004 0.002 0.002 0.008 0.234 0.177 0.222 6 11.221 0.464 0.213 1.978 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.003 0.008 0.233 0.178 0.227 13 11.209 0.393 0.216 1.982 1.974 1.976 1.982 1.974 0.004 0.007 0.007 0.005 0.006 0.223 0.237 0.224 15 11.209 0.371 0.226 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.241 0.242 0.216 17 11.234 0.403 0.214 1.982 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.233 0.240 0.227 19 11.209 0.363 0.231 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.244 0.243 0.217 21 11.203 0.343 0.278 1.984 1.975 1.963 1.975 1.977 0.003 0.007 0.006 0.006 0.005 0.221 0.223 0.236 23 11.204 0.359 0.233 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.243 0.214 25 11.202 0.384 0.217 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.225 0.229 26 11.209 0.386 0.219 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.229 27 11.206 0.379 0.221 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.005 0.007 0.236 0.225 0.231 28 11.182 0.352 0.234 1.981 1.973 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.221 29 11.211 0.382 0.223 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.236 0.224 0.233 30 11.202 0.373 0.226 1.980 1.974 1.978 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.238 0.224 0.228 37 11.212 0.410 0.200 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 39 11.202 0.388 0.211 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.005 0.230 0.232 0.225 41 11.200 0.378 0.219 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.235 0.227 43 11.198 0.382 0.215 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.005 0.230 0.231 0.225 45 11.182 0.363 0.225 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.231 0.226 47 11.203 0.395 0.207 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 49 11.170 0.329 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.166 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 51 11.170 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 52 11.167 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 53 11.170 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 54 11.170 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 11.156 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.156 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.155 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 69 11.153 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.783 1.883 -0.046 1.703 1.860 1.649 -0.083 -0.138 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.708 1.884 -0.042 1.698 1.734 1.660 -0.085 -0.096 -0.074 0.007 0.005 0.006 0.006 0.005 9 6.778 1.883 -0.046 1.699 1.853 1.656 -0.082 -0.133 -0.082 0.007 0.006 0.006 0.006 0.005 10 6.773 1.836 -0.034 1.767 1.764 1.706 -0.105 -0.100 -0.088 0.008 0.004 0.004 0.006 0.005 11 6.785 1.883 -0.046 1.701 1.865 1.650 -0.083 -0.139 -0.078 0.007 0.006 0.006 0.006 0.006 12 6.776 1.888 -0.048 1.672 1.866 1.667 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.805 1.869 -0.047 1.737 1.743 1.777 -0.097 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 16 6.805 1.874 -0.050 1.720 1.742 1.786 -0.092 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.733 1.755 1.781 -0.097 -0.105 -0.108 0.008 0.007 0.005 0.008 0.007 20 6.813 1.873 -0.051 1.724 1.735 1.804 -0.093 -0.100 -0.114 0.008 0.007 0.005 0.009 0.007 22 6.775 1.876 -0.050 1.739 1.724 1.751 -0.098 -0.099 -0.102 0.007 0.006 0.006 0.008 0.007 24 6.814 1.874 -0.051 1.714 1.745 1.801 -0.090 -0.102 -0.114 0.009 0.007 0.005 0.008 0.007 31 6.802 1.863 -0.043 1.768 1.726 1.766 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.800 1.863 -0.043 1.762 1.743 1.749 -0.102 -0.105 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.785 1.863 -0.041 1.759 1.716 1.760 -0.102 -0.101 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.804 1.865 -0.045 1.766 1.742 1.753 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 35 6.828 1.861 -0.047 1.786 1.728 1.782 -0.112 -0.096 -0.110 0.008 0.007 0.007 0.008 0.006 36 6.805 1.863 -0.044 1.765 1.742 1.756 -0.103 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 38 6.820 1.859 -0.044 1.761 1.756 1.767 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 40 6.828 1.859 -0.045 1.759 1.758 1.779 -0.103 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 42 6.822 1.859 -0.045 1.760 1.760 1.767 -0.103 -0.106 -0.106 0.008 0.007 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.758 1.757 1.780 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.825 1.859 -0.045 1.761 1.763 1.767 -0.103 -0.107 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.823 1.860 -0.045 1.759 1.757 1.773 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.829 1.858 -0.045 1.768 1.750 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.833 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.857 -0.045 1.768 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.857 -0.045 1.769 1.759 1.780 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.831 1.858 -0.045 1.768 1.756 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.781 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.869 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.671 1.505 0.010 0.207 0.340 0.273 0.024 0.017 0.038 0.047 0.046 0.062 0.048 0.053 mulliken: Qtot = 867.000 cgvc: Finished line minimization 9. Mean atomic displacement = 0.0429 * Maximum dynamic memory allocated = 879 MB siesta: ============================== Begin CG move = 24 ============================== outcoor: Atomic coordinates (fractional): 1.01403871 0.66157836 0.37818000 1 1 Zn 0.50535556 0.66040953 0.37498077 1 2 Zn 0.99440317 0.32867809 0.37554861 1 3 Zn 0.50520293 0.32891061 0.38269873 1 4 Zn 1.00738981 0.99450925 0.37484663 1 5 Zn 0.50610053 0.99458188 0.37485026 1 6 Zn 0.68422497 0.66096924 0.38805033 2 7 O 0.19685360 0.63632184 0.39200944 2 8 O 0.68939362 0.32830604 0.38808068 2 9 O 0.18222945 0.34050078 0.38664266 2 10 O 0.68544250 0.99528865 0.38791342 2 11 O 0.18641361 0.99535383 0.39021617 2 12 O 0.24107391 0.15647313 0.35386820 1 13 Zn 0.43323085 0.16724558 0.35128971 2 14 O 0.73889827 0.82790484 0.35601307 1 15 Zn 0.93721220 0.82367602 0.35076365 2 16 O 0.23771967 0.82654903 0.35844484 1 17 Zn 0.42959724 0.82788687 0.34948670 2 18 O 0.73494276 0.49498842 0.35486971 1 19 Zn 0.93274226 0.49969168 0.35016553 2 20 O 0.23622692 0.50435168 0.34216996 1 21 Zn 0.42867643 0.49134545 0.34941411 2 22 O 0.73501122 0.16184626 0.35457927 1 23 Zn 0.93265326 0.16023182 0.34955824 2 24 O 0.49421601 0.16187643 0.28575409 1 25 Zn 0.99380591 0.82832668 0.28457729 1 26 Zn 0.49422927 0.82892149 0.28444420 1 27 Zn 0.98236834 0.49551637 0.28312494 1 28 Zn 0.49623988 0.49445009 0.28385478 1 29 Zn 0.99331068 0.16128372 0.28366736 1 30 Zn 0.18708661 0.16168344 0.28875443 2 31 O 0.68708048 0.82910181 0.28859117 2 32 O 0.18794521 0.82801976 0.29137636 2 33 O 0.68875451 0.49539220 0.28766555 2 34 O 0.17391976 0.49557638 0.28203242 2 35 O 0.68678655 0.16137530 0.28782126 2 36 O 0.24131440 0.99377521 0.25255816 1 37 Zn 0.43456441 0.99535375 0.25220018 2 38 O 0.73857644 0.66294370 0.25223385 1 39 Zn 0.93350839 0.66462817 0.25194710 2 40 O 0.24272424 0.66790772 0.25197239 1 41 Zn 0.43478048 0.66195426 0.25233071 2 42 O 0.73894735 0.32761617 0.25208127 1 43 Zn 0.93350987 0.32640011 0.25198267 2 44 O 0.24341276 0.32607057 0.25184004 1 45 Zn 0.43482929 0.32849288 0.25212388 2 46 O 0.74192258 0.99465471 0.25233888 1 47 Zn 0.93602207 0.99437596 0.25241199 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28092466 0.44156353 0.42549851 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 25 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 0.6927 D Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.2106 -92230.5969 -92230.6050 0.0632 -3.5591 Dipole moment in unit cell = -0.0000 -0.0000 -0.9100 D Electric field for dipole correction = 0.000000 0.000000 0.000439 Ry/Bohr/e siesta: 2 -92231.5274 -92231.0512 -92231.0594 0.0936 -3.4951 Dipole moment in unit cell = 0.0000 0.0000 0.2957 D Electric field for dipole correction = -0.000000 -0.000000 -0.000143 Ry/Bohr/e siesta: 3 -92231.1696 -92230.7556 -92230.7642 0.0369 -3.5222 Dipole moment in unit cell = 0.0000 0.0000 0.2599 D Electric field for dipole correction = -0.000000 -0.000000 -0.000125 Ry/Bohr/e siesta: 4 -92231.1708 -92230.8063 -92230.8146 0.0354 -3.5162 Dipole moment in unit cell = 0.0000 0.0000 0.8176 D Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e siesta: 5 -92231.1694 -92230.9621 -92230.9703 0.0236 -3.5370 Dipole moment in unit cell = 0.0000 0.0000 0.7580 D Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e siesta: 6 -92231.1672 -92230.9658 -92230.9739 0.0223 -3.5351 Dipole moment in unit cell = 0.0000 0.0000 0.5174 D Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e siesta: 7 -92231.1627 -92231.1011 -92231.1092 0.0082 -3.5412 Dipole moment in unit cell = 0.0000 0.0000 0.5960 D Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e siesta: 8 -92231.1625 -92231.1037 -92231.1119 0.0073 -3.5437 Dipole moment in unit cell = 0.0000 0.0000 0.5770 D Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e siesta: 9 -92231.1590 -92231.1464 -92231.1546 0.0021 -3.5343 Dipole moment in unit cell = 0.0000 0.0000 0.5451 D Electric field for dipole correction = -0.000000 -0.000000 -0.000263 Ry/Bohr/e siesta: 10 -92231.1589 -92231.1470 -92231.1552 0.0022 -3.5329 Dipole moment in unit cell = 0.0000 0.0000 0.5431 D Electric field for dipole correction = -0.000000 -0.000000 -0.000262 Ry/Bohr/e siesta: 11 -92231.1587 -92231.1530 -92231.1612 0.0017 -3.5353 Dipole moment in unit cell = 0.0000 0.0000 0.5406 D Electric field for dipole correction = -0.000000 -0.000000 -0.000261 Ry/Bohr/e siesta: 12 -92231.1587 -92231.1534 -92231.1616 0.0016 -3.5353 Dipole moment in unit cell = 0.0000 0.0000 0.5381 D Electric field for dipole correction = -0.000000 -0.000000 -0.000259 Ry/Bohr/e siesta: 13 -92231.1587 -92231.1552 -92231.1634 0.0004 -3.5347 Dipole moment in unit cell = 0.0000 0.0000 0.5391 D Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e siesta: E_KS(eV) = -92231.1555 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.475876 -4.219444 -0.612759 ---------------------------------------- Max 1.383655 Res 0.359667 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.454871 constrained Stress-tensor-Voigt (kbar): -22.23 -30.08 -15.45 -0.34 -1.14 1.22 (Free)E + p*V (eV/cell) -92188.3092 Target enthalpy (eV/cell) -92231.1637 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.225 0.496 0.204 1.976 1.980 1.976 1.976 1.974 0.007 0.004 0.003 0.003 0.009 0.239 0.165 0.213 2 11.237 0.460 0.222 1.977 1.979 1.973 1.975 1.970 0.008 0.004 0.002 0.004 0.008 0.236 0.184 0.232 3 11.192 0.469 0.206 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.003 0.009 0.237 0.156 0.214 4 11.291 0.479 0.221 1.978 1.976 1.975 1.972 1.967 0.008 0.006 0.004 0.006 0.008 0.224 0.220 0.247 5 11.219 0.465 0.215 1.979 1.980 1.973 1.979 1.972 0.006 0.004 0.002 0.002 0.008 0.235 0.177 0.222 6 11.225 0.467 0.213 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.179 0.227 13 11.209 0.397 0.213 1.982 1.975 1.976 1.982 1.975 0.004 0.007 0.007 0.005 0.006 0.223 0.236 0.222 15 11.219 0.389 0.218 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.241 0.215 17 11.244 0.416 0.211 1.982 1.976 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.231 0.241 0.228 19 11.217 0.377 0.224 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.243 0.241 0.218 21 11.201 0.343 0.282 1.984 1.975 1.963 1.974 1.977 0.003 0.007 0.006 0.006 0.005 0.219 0.220 0.237 23 11.213 0.372 0.227 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.243 0.214 25 11.203 0.385 0.216 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.226 0.229 26 11.202 0.380 0.221 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.236 0.225 0.227 27 11.202 0.372 0.224 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 28 11.174 0.345 0.237 1.981 1.973 1.976 1.981 1.974 0.004 0.006 0.006 0.004 0.006 0.235 0.224 0.221 29 11.210 0.381 0.223 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.225 0.233 30 11.196 0.369 0.227 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 37 11.223 0.426 0.194 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.227 39 11.206 0.395 0.208 1.983 1.975 1.976 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 41 11.210 0.396 0.211 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.235 0.227 43 11.202 0.390 0.211 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 45 11.192 0.380 0.217 1.981 1.976 1.976 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.224 0.231 0.226 47 11.207 0.403 0.203 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 49 11.170 0.332 0.241 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 50 11.169 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.172 0.331 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 52 11.169 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 53 11.170 0.328 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.172 0.332 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.155 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 69 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.155 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.776 1.886 -0.047 1.703 1.853 1.644 -0.083 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 8 6.704 1.872 -0.038 1.706 1.724 1.665 -0.089 -0.091 -0.073 0.007 0.005 0.006 0.006 0.005 9 6.777 1.884 -0.047 1.699 1.849 1.658 -0.081 -0.133 -0.082 0.007 0.006 0.006 0.006 0.005 10 6.765 1.834 -0.033 1.769 1.759 1.695 -0.106 -0.098 -0.084 0.008 0.005 0.004 0.006 0.005 11 6.777 1.886 -0.047 1.701 1.858 1.645 -0.083 -0.138 -0.076 0.007 0.006 0.006 0.006 0.005 12 6.771 1.891 -0.049 1.669 1.862 1.664 -0.081 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 14 6.810 1.870 -0.049 1.742 1.742 1.778 -0.099 -0.103 -0.108 0.008 0.006 0.006 0.008 0.007 16 6.800 1.875 -0.050 1.720 1.737 1.785 -0.091 -0.099 -0.111 0.008 0.006 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.732 1.753 1.782 -0.098 -0.104 -0.109 0.008 0.007 0.005 0.008 0.007 20 6.803 1.873 -0.049 1.721 1.729 1.798 -0.092 -0.099 -0.112 0.008 0.006 0.005 0.008 0.006 22 6.775 1.877 -0.050 1.743 1.724 1.748 -0.100 -0.099 -0.102 0.007 0.006 0.006 0.008 0.007 24 6.811 1.873 -0.050 1.713 1.742 1.801 -0.090 -0.101 -0.114 0.009 0.007 0.005 0.008 0.007 31 6.800 1.863 -0.043 1.768 1.722 1.767 -0.105 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.797 1.864 -0.043 1.761 1.738 1.751 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.782 1.863 -0.041 1.762 1.705 1.764 -0.103 -0.099 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.804 1.866 -0.045 1.762 1.742 1.756 -0.102 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 35 6.822 1.861 -0.046 1.783 1.728 1.777 -0.111 -0.096 -0.108 0.008 0.006 0.006 0.008 0.006 36 6.804 1.864 -0.044 1.763 1.740 1.757 -0.103 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 38 6.816 1.860 -0.044 1.760 1.754 1.766 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 40 6.827 1.859 -0.045 1.754 1.758 1.782 -0.101 -0.105 -0.110 0.008 0.007 0.006 0.008 0.006 42 6.820 1.860 -0.044 1.759 1.762 1.764 -0.102 -0.106 -0.106 0.008 0.007 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.753 1.759 1.784 -0.101 -0.106 -0.110 0.008 0.007 0.006 0.008 0.006 46 6.822 1.860 -0.045 1.761 1.761 1.764 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.823 1.860 -0.045 1.756 1.758 1.774 -0.101 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 55 6.827 1.858 -0.045 1.768 1.747 1.781 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.769 1.753 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.754 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.769 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.768 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.767 1.755 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.688 1.480 0.010 0.215 0.345 0.280 0.031 0.018 0.038 0.050 0.049 0.063 0.048 0.059 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 879 MB siesta: ============================== Begin CG move = 25 ============================== outcoor: Atomic coordinates (fractional): 1.01697815 0.66198371 0.37976743 1 1 Zn 0.50475608 0.65994261 0.37536831 1 2 Zn 0.99469690 0.32890315 0.37632046 1 3 Zn 0.50410276 0.32945899 0.38400841 1 4 Zn 1.00720704 0.99456339 0.37538760 1 5 Zn 0.50567847 0.99445276 0.37511449 1 6 Zn 0.68313709 0.66060890 0.38954225 2 7 O 0.19889265 0.63064910 0.39338047 2 8 O 0.68803970 0.32854714 0.38939673 2 9 O 0.17945565 0.34041283 0.38665689 2 10 O 0.68429199 0.99578207 0.38943363 2 11 O 0.18487054 0.99512940 0.39169707 2 12 O 0.24298567 0.15617048 0.35417264 1 13 Zn 0.43397421 0.16929431 0.35154998 2 14 O 0.73896173 0.82826349 0.35691740 1 15 Zn 0.93962657 0.82126633 0.35127707 2 16 O 0.23695857 0.82712566 0.35912868 1 17 Zn 0.43022035 0.82815731 0.34912690 2 18 O 0.73429968 0.49425472 0.35577190 1 19 Zn 0.93324377 0.50182410 0.35054048 2 20 O 0.23703968 0.50351603 0.34237608 1 21 Zn 0.42940652 0.49003627 0.34913577 2 22 O 0.73449000 0.16295141 0.35523435 1 23 Zn 0.93313105 0.16015637 0.34946504 2 24 O 0.49360893 0.16181694 0.28672331 1 25 Zn 0.99275548 0.82849532 0.28486026 1 26 Zn 0.49321227 0.82947974 0.28473319 1 27 Zn 0.98088715 0.49579758 0.28253797 1 28 Zn 0.49598548 0.49445795 0.28401083 1 29 Zn 0.99239402 0.16138779 0.28339509 1 30 Zn 0.18633698 0.16088576 0.28994027 2 31 O 0.68691789 0.82932250 0.28948410 2 32 O 0.18691007 0.82887676 0.29280654 2 33 O 0.68868280 0.49612709 0.28789337 2 34 O 0.17106021 0.49599986 0.28222308 2 35 O 0.68621199 0.16113386 0.28824208 2 36 O 0.24066045 0.99376307 0.25289596 1 37 Zn 0.43505986 0.99509622 0.25239040 2 38 O 0.73621240 0.66296997 0.25265187 1 39 Zn 0.93354235 0.66519470 0.25234089 2 40 O 0.24225965 0.67005939 0.25224694 1 41 Zn 0.43458493 0.66272189 0.25262786 2 42 O 0.73683667 0.32785196 0.25235484 1 43 Zn 0.93359542 0.32674455 0.25226391 2 44 O 0.24329913 0.32573166 0.25219483 1 45 Zn 0.43491494 0.32864849 0.25212246 2 46 O 0.74135327 0.99464046 0.25274451 1 47 Zn 0.93633263 0.99402401 0.25275167 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27604014 0.45182626 0.42480386 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 26 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 0.7034 D Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1643 -92230.6801 -92230.6883 0.0845 -3.5846 Dipole moment in unit cell = -0.0000 -0.0000 -2.5365 D Electric field for dipole correction = 0.000000 0.000000 0.001222 Ry/Bohr/e siesta: 2 -92231.7328 -92230.9740 -92230.9824 0.0850 -3.6539 Dipole moment in unit cell = 0.0000 0.0000 0.1373 D Electric field for dipole correction = -0.000000 -0.000000 -0.000066 Ry/Bohr/e siesta: 3 -92231.1266 -92230.7668 -92230.7755 0.0502 -3.5473 Dipole moment in unit cell = 0.0000 0.0000 0.1159 D Electric field for dipole correction = -0.000000 -0.000000 -0.000056 Ry/Bohr/e siesta: 4 -92231.1247 -92230.7786 -92230.7870 0.0453 -3.5452 Dipole moment in unit cell = 0.0000 0.0000 0.6300 D Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e siesta: 5 -92231.1211 -92230.9364 -92230.9447 0.0286 -3.5485 Dipole moment in unit cell = 0.0000 0.0000 0.5916 D Electric field for dipole correction = -0.000000 -0.000000 -0.000285 Ry/Bohr/e siesta: 6 -92231.1206 -92230.9364 -92230.9446 0.0285 -3.5468 Dipole moment in unit cell = 0.0000 0.0000 0.2982 D Electric field for dipole correction = -0.000000 -0.000000 -0.000144 Ry/Bohr/e siesta: 7 -92231.1138 -92231.0478 -92231.0560 0.0126 -3.5530 Dipole moment in unit cell = 0.0000 0.0000 0.4059 D Electric field for dipole correction = -0.000000 -0.000000 -0.000196 Ry/Bohr/e siesta: 8 -92231.1141 -92231.0640 -92231.0723 0.0092 -3.5604 Dipole moment in unit cell = 0.0000 0.0000 0.4143 D Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e siesta: 9 -92231.1106 -92231.0965 -92231.1048 0.0022 -3.5529 Dipole moment in unit cell = 0.0000 0.0000 0.3966 D Electric field for dipole correction = -0.000000 -0.000000 -0.000191 Ry/Bohr/e siesta: 10 -92231.1105 -92231.1003 -92231.1086 0.0021 -3.5512 Dipole moment in unit cell = 0.0000 0.0000 0.3962 D Electric field for dipole correction = -0.000000 -0.000000 -0.000191 Ry/Bohr/e siesta: 11 -92231.1102 -92231.1058 -92231.1141 0.0018 -3.5534 Dipole moment in unit cell = 0.0000 0.0000 0.3942 D Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e siesta: 12 -92231.1103 -92231.1061 -92231.1144 0.0017 -3.5533 Dipole moment in unit cell = 0.0000 0.0000 0.3955 D Electric field for dipole correction = -0.000000 -0.000000 -0.000191 Ry/Bohr/e siesta: 13 -92231.1102 -92231.1072 -92231.1155 0.0004 -3.5528 Dipole moment in unit cell = 0.0000 0.0000 0.3940 D Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e siesta: E_KS(eV) = -92231.1075 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.678322 -4.474891 -0.423762 ---------------------------------------- Max 1.382524 Res 0.392120 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.071412 constrained Stress-tensor-Voigt (kbar): -21.14 -28.57 -14.30 -0.27 -1.16 0.93 (Free)E + p*V (eV/cell) -92190.6271 Target enthalpy (eV/cell) -92231.1158 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.224 0.497 0.205 1.975 1.979 1.976 1.975 1.975 0.007 0.005 0.003 0.004 0.009 0.240 0.162 0.211 2 11.245 0.466 0.221 1.978 1.979 1.974 1.974 1.970 0.008 0.005 0.003 0.004 0.008 0.236 0.187 0.233 3 11.192 0.468 0.205 1.977 1.978 1.974 1.981 1.973 0.008 0.005 0.002 0.003 0.009 0.237 0.157 0.216 4 11.287 0.484 0.215 1.978 1.976 1.976 1.973 1.967 0.008 0.006 0.004 0.006 0.008 0.222 0.218 0.246 5 11.221 0.467 0.214 1.979 1.980 1.974 1.978 1.972 0.006 0.004 0.002 0.002 0.008 0.235 0.177 0.221 6 11.229 0.471 0.213 1.979 1.981 1.973 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.179 0.227 13 11.209 0.402 0.210 1.982 1.976 1.976 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.223 0.236 0.221 15 11.229 0.406 0.210 1.982 1.975 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.006 0.241 0.240 0.214 17 11.253 0.428 0.209 1.981 1.976 1.976 1.983 1.974 0.003 0.007 0.007 0.005 0.006 0.228 0.241 0.229 19 11.226 0.391 0.218 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.240 0.219 21 11.200 0.345 0.284 1.984 1.975 1.963 1.973 1.976 0.004 0.007 0.006 0.006 0.006 0.217 0.217 0.237 23 11.222 0.386 0.220 1.984 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.242 0.215 25 11.203 0.386 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.232 0.226 0.229 26 11.196 0.374 0.224 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.225 0.225 27 11.198 0.364 0.228 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.232 28 11.166 0.337 0.240 1.981 1.972 1.976 1.982 1.973 0.005 0.006 0.006 0.004 0.006 0.234 0.224 0.220 29 11.210 0.379 0.224 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.232 30 11.191 0.365 0.228 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.225 37 11.233 0.441 0.187 1.983 1.975 1.975 1.980 1.976 0.004 0.007 0.007 0.006 0.006 0.225 0.233 0.227 39 11.209 0.401 0.206 1.983 1.974 1.976 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.230 0.231 0.224 41 11.220 0.413 0.203 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.225 0.235 0.227 43 11.206 0.397 0.207 1.983 1.975 1.976 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.230 0.231 0.224 45 11.203 0.397 0.208 1.981 1.977 1.976 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.224 0.231 0.226 47 11.211 0.412 0.199 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.222 49 11.171 0.334 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 50 11.171 0.332 0.241 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 52 11.171 0.331 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 53 11.170 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.174 0.335 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.225 61 11.157 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.159 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.152 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.768 1.889 -0.047 1.702 1.846 1.639 -0.083 -0.135 -0.073 0.007 0.006 0.006 0.006 0.005 8 6.709 1.858 -0.034 1.722 1.719 1.672 -0.095 -0.088 -0.074 0.007 0.005 0.005 0.006 0.005 9 6.775 1.885 -0.047 1.699 1.844 1.659 -0.081 -0.132 -0.082 0.007 0.006 0.006 0.006 0.005 10 6.756 1.833 -0.031 1.768 1.755 1.685 -0.106 -0.095 -0.080 0.008 0.005 0.004 0.006 0.005 11 6.769 1.890 -0.047 1.700 1.850 1.639 -0.083 -0.137 -0.074 0.007 0.006 0.006 0.006 0.005 12 6.765 1.894 -0.049 1.666 1.858 1.662 -0.081 -0.139 -0.077 0.007 0.006 0.006 0.006 0.005 14 6.814 1.871 -0.050 1.748 1.742 1.779 -0.101 -0.103 -0.108 0.008 0.007 0.006 0.008 0.007 16 6.794 1.876 -0.049 1.719 1.730 1.783 -0.090 -0.098 -0.111 0.008 0.006 0.005 0.008 0.007 18 6.811 1.872 -0.050 1.730 1.750 1.784 -0.098 -0.103 -0.109 0.008 0.007 0.005 0.008 0.007 20 6.792 1.873 -0.047 1.718 1.722 1.792 -0.091 -0.097 -0.110 0.007 0.006 0.005 0.008 0.006 22 6.775 1.878 -0.051 1.746 1.725 1.744 -0.101 -0.099 -0.101 0.007 0.006 0.006 0.008 0.006 24 6.807 1.873 -0.049 1.712 1.739 1.801 -0.090 -0.100 -0.113 0.008 0.007 0.005 0.008 0.006 31 6.798 1.863 -0.043 1.768 1.718 1.769 -0.105 -0.099 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.793 1.865 -0.043 1.760 1.732 1.754 -0.101 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.779 1.864 -0.041 1.765 1.693 1.768 -0.103 -0.097 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.867 -0.046 1.759 1.741 1.758 -0.101 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 35 6.816 1.861 -0.045 1.780 1.727 1.771 -0.111 -0.096 -0.106 0.008 0.006 0.006 0.008 0.006 36 6.802 1.864 -0.044 1.762 1.739 1.758 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 38 6.813 1.860 -0.043 1.758 1.752 1.764 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 40 6.826 1.859 -0.045 1.749 1.759 1.785 -0.099 -0.105 -0.112 0.008 0.007 0.006 0.008 0.006 42 6.818 1.860 -0.044 1.758 1.763 1.760 -0.102 -0.106 -0.105 0.008 0.007 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.748 1.760 1.787 -0.099 -0.106 -0.112 0.008 0.007 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.762 1.760 1.760 -0.103 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 48 6.823 1.861 -0.045 1.754 1.760 1.775 -0.100 -0.106 -0.110 0.008 0.007 0.006 0.008 0.006 55 6.825 1.859 -0.045 1.768 1.744 1.781 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.752 1.780 -0.105 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.829 1.858 -0.045 1.767 1.752 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.858 -0.045 1.770 1.752 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.830 1.858 -0.044 1.767 1.756 1.778 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 60 6.828 1.858 -0.045 1.766 1.753 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.695 1.442 0.010 0.222 0.350 0.289 0.039 0.021 0.038 0.053 0.053 0.064 0.049 0.065 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 879 MB siesta: ============================== Begin CG move = 26 ============================== outcoor: Atomic coordinates (fractional): 1.01460230 0.66165608 0.37848436 1 1 Zn 0.50524062 0.66032001 0.37505507 1 2 Zn 0.99445949 0.32872124 0.37569660 1 3 Zn 0.50499199 0.32901575 0.38294983 1 4 Zn 1.00735477 0.99451963 0.37495035 1 5 Zn 0.50601961 0.99455713 0.37490092 1 6 Zn 0.68401639 0.66090015 0.38833638 2 7 O 0.19724455 0.63523419 0.39227231 2 8 O 0.68913403 0.32835226 0.38833301 2 9 O 0.18169762 0.34048392 0.38664538 2 10 O 0.68522191 0.99538325 0.38820489 2 11 O 0.18611775 0.99531080 0.39050011 2 12 O 0.24144045 0.15641510 0.35392657 1 13 Zn 0.43337338 0.16763838 0.35133962 2 14 O 0.73891043 0.82797361 0.35618646 1 15 Zn 0.93767511 0.82321401 0.35086209 2 16 O 0.23757374 0.82665959 0.35857595 1 17 Zn 0.42971671 0.82793872 0.34941772 2 18 O 0.73481946 0.49484774 0.35504269 1 19 Zn 0.93283841 0.50010053 0.35023742 2 20 O 0.23638275 0.50419146 0.34220948 1 21 Zn 0.42881641 0.49109444 0.34936074 2 22 O 0.73491129 0.16205815 0.35470487 1 23 Zn 0.93274487 0.16021736 0.34954037 2 24 O 0.49409961 0.16186502 0.28593992 1 25 Zn 0.99360451 0.82835901 0.28463154 1 26 Zn 0.49403428 0.82902853 0.28449961 1 27 Zn 0.98208435 0.49557029 0.28301240 1 28 Zn 0.49619111 0.49445159 0.28388470 1 29 Zn 0.99313493 0.16130368 0.28361516 1 30 Zn 0.18694288 0.16153050 0.28898180 2 31 O 0.68704930 0.82914412 0.28876238 2 32 O 0.18774674 0.82818408 0.29165057 2 33 O 0.68874076 0.49553310 0.28770923 2 34 O 0.17337150 0.49565757 0.28206898 2 35 O 0.68667639 0.16132901 0.28790195 2 36 O 0.24118902 0.99377288 0.25262293 1 37 Zn 0.43465941 0.99530437 0.25223665 2 38 O 0.73812318 0.66294874 0.25231399 1 39 Zn 0.93351490 0.66473679 0.25202260 2 40 O 0.24263517 0.66832026 0.25202503 1 41 Zn 0.43474298 0.66210144 0.25238768 2 42 O 0.73854266 0.32766137 0.25213372 1 43 Zn 0.93352627 0.32646615 0.25203659 2 44 O 0.24339097 0.32600559 0.25190807 1 45 Zn 0.43484571 0.32852272 0.25212361 2 46 O 0.74181343 0.99465198 0.25241665 1 47 Zn 0.93608161 0.99430848 0.25247712 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27998814 0.44353122 0.42536532 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 27 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 0.7419 D Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.2059 -92231.4556 -92231.4639 0.0832 -3.5274 Dipole moment in unit cell = -0.0000 -0.0000 -1.9828 D Electric field for dipole correction = 0.000000 0.000000 0.000956 Ry/Bohr/e siesta: 2 -92231.6508 -92231.0499 -92231.0580 0.1959 -3.6748 Dipole moment in unit cell = 0.0000 0.0000 0.1156 D Electric field for dipole correction = -0.000000 -0.000000 -0.000056 Ry/Bohr/e siesta: 3 -92231.1765 -92231.3827 -92231.3914 0.0319 -3.5357 Dipole moment in unit cell = 0.0000 0.0000 0.1521 D Electric field for dipole correction = -0.000000 -0.000000 -0.000073 Ry/Bohr/e siesta: 4 -92231.1753 -92231.3824 -92231.3907 0.0314 -3.5357 Dipole moment in unit cell = 0.0000 0.0000 0.5181 D Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e siesta: 5 -92231.1751 -92231.2725 -92231.2809 0.0293 -3.5586 Dipole moment in unit cell = 0.0000 0.0000 1.0576 D Electric field for dipole correction = -0.000000 -0.000000 -0.000510 Ry/Bohr/e siesta: 6 -92231.1779 -92231.2282 -92231.2364 0.0177 -3.5708 Dipole moment in unit cell = 0.0000 0.0000 0.5231 D Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e siesta: 7 -92231.1663 -92231.1753 -92231.1834 0.0105 -3.5356 Dipole moment in unit cell = 0.0000 0.0000 0.4722 D Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e siesta: 8 -92231.1669 -92231.1668 -92231.1751 0.0078 -3.5305 Dipole moment in unit cell = 0.0000 0.0000 0.5355 D Electric field for dipole correction = -0.000000 -0.000000 -0.000258 Ry/Bohr/e siesta: 9 -92231.1637 -92231.1541 -92231.1624 0.0019 -3.5393 Dipole moment in unit cell = 0.0000 0.0000 0.5138 D Electric field for dipole correction = -0.000000 -0.000000 -0.000248 Ry/Bohr/e siesta: 10 -92231.1636 -92231.1544 -92231.1626 0.0018 -3.5392 Dipole moment in unit cell = 0.0000 0.0000 0.5127 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: 11 -92231.1634 -92231.1566 -92231.1648 0.0013 -3.5380 Dipole moment in unit cell = 0.0000 0.0000 0.5106 D Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e siesta: 12 -92231.1634 -92231.1568 -92231.1650 0.0013 -3.5380 Dipole moment in unit cell = 0.0000 0.0000 0.5096 D Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e siesta: 13 -92231.1633 -92231.1601 -92231.1683 0.0004 -3.5385 Dipole moment in unit cell = 0.0000 0.0000 0.5098 D Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e siesta: E_KS(eV) = -92231.1603 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.491169 -4.268225 -0.420523 ---------------------------------------- Max 1.383339 Res 0.363857 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.553973 constrained Stress-tensor-Voigt (kbar): -21.99 -29.74 -15.20 -0.33 -1.17 1.17 (Free)E + p*V (eV/cell) -92188.8319 Target enthalpy (eV/cell) -92231.1685 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.225 0.496 0.204 1.976 1.980 1.976 1.976 1.974 0.007 0.004 0.003 0.003 0.008 0.239 0.164 0.213 2 11.238 0.461 0.222 1.977 1.979 1.973 1.975 1.970 0.008 0.005 0.002 0.004 0.008 0.236 0.185 0.232 3 11.192 0.469 0.206 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.003 0.009 0.237 0.156 0.215 4 11.290 0.479 0.220 1.978 1.976 1.975 1.972 1.967 0.008 0.006 0.004 0.006 0.008 0.224 0.220 0.247 5 11.219 0.466 0.215 1.979 1.980 1.974 1.979 1.972 0.006 0.004 0.002 0.002 0.008 0.235 0.177 0.222 6 11.225 0.468 0.213 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.179 0.227 13 11.209 0.398 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.222 0.236 0.222 15 11.221 0.392 0.216 1.982 1.975 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.241 0.241 0.215 17 11.246 0.419 0.210 1.982 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.004 0.006 0.230 0.241 0.228 19 11.219 0.380 0.223 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.241 0.218 21 11.200 0.343 0.282 1.984 1.975 1.963 1.974 1.977 0.003 0.007 0.006 0.006 0.005 0.219 0.220 0.237 23 11.215 0.375 0.225 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.214 25 11.203 0.385 0.215 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.226 0.229 26 11.201 0.379 0.222 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.227 27 11.201 0.370 0.225 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 28 11.172 0.343 0.237 1.981 1.973 1.976 1.982 1.974 0.004 0.006 0.006 0.004 0.006 0.235 0.224 0.221 29 11.210 0.380 0.223 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.225 0.233 30 11.195 0.368 0.227 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 37 11.225 0.429 0.192 1.983 1.975 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.227 39 11.206 0.396 0.208 1.983 1.975 1.976 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 41 11.212 0.399 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.235 0.227 43 11.203 0.391 0.210 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.230 0.231 0.224 45 11.194 0.383 0.215 1.981 1.976 1.976 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.224 0.231 0.226 47 11.208 0.405 0.202 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 49 11.170 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 50 11.169 0.329 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.173 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 52 11.170 0.329 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 53 11.170 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.173 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.225 61 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.155 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.154 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.774 1.886 -0.047 1.702 1.852 1.643 -0.083 -0.136 -0.074 0.007 0.006 0.006 0.006 0.005 8 6.704 1.870 -0.037 1.708 1.723 1.666 -0.090 -0.091 -0.074 0.007 0.005 0.006 0.006 0.005 9 6.777 1.884 -0.047 1.699 1.848 1.658 -0.081 -0.133 -0.082 0.007 0.006 0.006 0.006 0.005 10 6.763 1.834 -0.032 1.769 1.758 1.693 -0.106 -0.097 -0.083 0.008 0.005 0.004 0.006 0.005 11 6.776 1.887 -0.047 1.700 1.857 1.644 -0.083 -0.138 -0.075 0.007 0.006 0.006 0.006 0.005 12 6.770 1.892 -0.049 1.669 1.861 1.664 -0.081 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 14 6.811 1.870 -0.049 1.743 1.742 1.779 -0.099 -0.103 -0.108 0.008 0.006 0.006 0.008 0.007 16 6.799 1.875 -0.049 1.719 1.736 1.785 -0.091 -0.099 -0.111 0.008 0.006 0.005 0.008 0.007 18 6.812 1.872 -0.050 1.731 1.752 1.783 -0.098 -0.104 -0.109 0.008 0.007 0.005 0.008 0.007 20 6.801 1.873 -0.048 1.721 1.727 1.797 -0.092 -0.098 -0.112 0.008 0.006 0.005 0.008 0.006 22 6.775 1.877 -0.051 1.744 1.724 1.747 -0.100 -0.099 -0.102 0.007 0.006 0.006 0.008 0.007 24 6.810 1.873 -0.050 1.713 1.741 1.801 -0.090 -0.101 -0.114 0.008 0.007 0.005 0.008 0.007 31 6.800 1.863 -0.043 1.768 1.721 1.768 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 32 6.796 1.864 -0.043 1.760 1.736 1.752 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.782 1.863 -0.041 1.763 1.703 1.765 -0.103 -0.099 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.804 1.866 -0.045 1.762 1.741 1.756 -0.102 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 35 6.821 1.861 -0.046 1.782 1.728 1.776 -0.111 -0.096 -0.108 0.008 0.006 0.006 0.008 0.006 36 6.804 1.864 -0.044 1.763 1.740 1.757 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 38 6.816 1.860 -0.043 1.759 1.754 1.766 -0.102 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 40 6.827 1.859 -0.045 1.753 1.758 1.782 -0.101 -0.105 -0.111 0.008 0.007 0.006 0.008 0.006 42 6.819 1.860 -0.044 1.759 1.762 1.763 -0.102 -0.106 -0.106 0.008 0.007 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.752 1.759 1.784 -0.101 -0.106 -0.111 0.008 0.007 0.006 0.008 0.006 46 6.822 1.860 -0.044 1.762 1.761 1.763 -0.103 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 48 6.823 1.860 -0.045 1.756 1.758 1.774 -0.101 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 55 6.826 1.858 -0.045 1.768 1.746 1.781 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.769 1.753 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.754 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.769 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.768 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.767 1.754 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.859 -0.048 1.767 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.690 1.474 0.010 0.217 0.346 0.282 0.032 0.019 0.038 0.051 0.050 0.063 0.048 0.060 mulliken: Qtot = 867.000 cgvc: Finished line minimization 10. Mean atomic displacement = 0.0379 * Maximum dynamic memory allocated = 879 MB siesta: ============================== Begin CG move = 27 ============================== outcoor: Atomic coordinates (fractional): 1.01589109 0.66094442 0.37955694 1 1 Zn 0.50519401 0.66023489 0.37562205 1 2 Zn 0.99445434 0.32930308 0.37648003 1 3 Zn 0.50467237 0.33030917 0.38468670 1 4 Zn 1.00640178 0.99450013 0.37561532 1 5 Zn 0.50591882 0.99480858 0.37524706 1 6 Zn 0.68316140 0.66078030 0.38927117 2 7 O 0.19971360 0.63005343 0.39376468 2 8 O 0.68776951 0.32851538 0.38920995 2 9 O 0.18035210 0.33993785 0.38677734 2 10 O 0.68456401 0.99576546 0.38912299 2 11 O 0.18532332 0.99548995 0.39140779 2 12 O 0.24325988 0.15552607 0.35438244 1 13 Zn 0.43381907 0.16837853 0.35176523 2 14 O 0.73896616 0.82800069 0.35672630 1 15 Zn 0.93880074 0.82129252 0.35168371 2 16 O 0.23704693 0.82770987 0.35936495 1 17 Zn 0.42953357 0.82777026 0.34953374 2 18 O 0.73528857 0.49495340 0.35606908 1 19 Zn 0.93410175 0.50181894 0.35073846 2 20 O 0.23665462 0.50343776 0.34150492 1 21 Zn 0.42893213 0.49042019 0.34898745 2 22 O 0.73492488 0.16213606 0.35552646 1 23 Zn 0.93303483 0.16060901 0.34957939 2 24 O 0.49380138 0.16194765 0.28672697 1 25 Zn 0.99372929 0.82802207 0.28505956 1 26 Zn 0.49395728 0.82924453 0.28468895 1 27 Zn 0.98047448 0.49582548 0.28297150 1 28 Zn 0.49567340 0.49443447 0.28385438 1 29 Zn 0.99339216 0.16164692 0.28346277 1 30 Zn 0.18628838 0.16137884 0.28988342 2 31 O 0.68682801 0.82928748 0.28949482 2 32 O 0.18653978 0.82839649 0.29249309 2 33 O 0.68835828 0.49582560 0.28793912 2 34 O 0.17323587 0.49636663 0.28219855 2 35 O 0.68606855 0.16112968 0.28820435 2 36 O 0.24072213 0.99387071 0.25287689 1 37 Zn 0.43472717 0.99579741 0.25257371 2 38 O 0.73561816 0.66319336 0.25253939 1 39 Zn 0.93260565 0.66548866 0.25206897 2 40 O 0.24195667 0.67086071 0.25190445 1 41 Zn 0.43456104 0.66232504 0.25268349 2 42 O 0.73604575 0.32770952 0.25228016 1 43 Zn 0.93264693 0.32652533 0.25204253 2 44 O 0.24304603 0.32577883 0.25180659 1 45 Zn 0.43517431 0.32810767 0.25234518 2 46 O 0.74146972 0.99455334 0.25260783 1 47 Zn 0.93594039 0.99393228 0.25256401 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27561717 0.45379395 0.42481468 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 28 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 0.5768 D Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.2940 -92230.8534 -92230.8616 0.1025 -3.5654 Dipole moment in unit cell = -0.0000 -0.0000 -0.9742 D Electric field for dipole correction = 0.000000 0.000000 0.000470 Ry/Bohr/e siesta: 2 -92231.5266 -92231.1866 -92231.1948 0.1037 -3.5163 Dipole moment in unit cell = 0.0000 0.0000 0.2099 D Electric field for dipole correction = -0.000000 -0.000000 -0.000101 Ry/Bohr/e siesta: 3 -92231.2674 -92230.9632 -92230.9719 0.0457 -3.5358 Dipole moment in unit cell = 0.0000 0.0000 0.1757 D Electric field for dipole correction = -0.000000 -0.000000 -0.000085 Ry/Bohr/e siesta: 4 -92231.2679 -92231.0031 -92231.0114 0.0268 -3.5307 Dipole moment in unit cell = 0.0000 0.0000 0.6274 D Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e siesta: 5 -92231.2677 -92231.1130 -92231.1214 0.0233 -3.5441 Dipole moment in unit cell = 0.0000 0.0000 0.4728 D Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e siesta: 6 -92231.2651 -92231.1244 -92231.1326 0.0205 -3.5400 Dipole moment in unit cell = 0.0000 0.0000 0.4132 D Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e siesta: 7 -92231.2622 -92231.2181 -92231.2264 0.0099 -3.5540 Dipole moment in unit cell = 0.0000 0.0000 0.4831 D Electric field for dipole correction = -0.000000 -0.000000 -0.000233 Ry/Bohr/e siesta: 8 -92231.2620 -92231.2219 -92231.2301 0.0087 -3.5563 Dipole moment in unit cell = 0.0000 0.0000 0.4208 D Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e siesta: 9 -92231.2598 -92231.2517 -92231.2599 0.0019 -3.5479 Dipole moment in unit cell = 0.0000 0.0000 0.4114 D Electric field for dipole correction = -0.000000 -0.000000 -0.000198 Ry/Bohr/e siesta: 10 -92231.2599 -92231.2518 -92231.2601 0.0021 -3.5474 Dipole moment in unit cell = 0.0000 0.0000 0.4153 D Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e siesta: 11 -92231.2596 -92231.2557 -92231.2640 0.0015 -3.5492 Dipole moment in unit cell = 0.0000 0.0000 0.4130 D Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e siesta: 12 -92231.2595 -92231.2560 -92231.2643 0.0014 -3.5490 Dipole moment in unit cell = 0.0000 0.0000 0.4140 D Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e siesta: 13 -92231.2595 -92231.2571 -92231.2653 0.0003 -3.5484 Dipole moment in unit cell = 0.0000 0.0000 0.4139 D Electric field for dipole correction = -0.000000 -0.000000 -0.000199 Ry/Bohr/e siesta: E_KS(eV) = -92231.2581 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.456864 -4.520723 -0.270479 ---------------------------------------- Max 1.384040 Res 0.365538 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.433666 constrained Stress-tensor-Voigt (kbar): -21.25 -28.26 -14.18 -0.28 -1.08 0.93 (Free)E + p*V (eV/cell) -92190.9832 Target enthalpy (eV/cell) -92231.2664 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.226 0.499 0.204 1.975 1.979 1.976 1.975 1.975 0.007 0.005 0.003 0.004 0.009 0.240 0.163 0.212 2 11.243 0.464 0.221 1.977 1.979 1.974 1.974 1.970 0.008 0.005 0.003 0.004 0.008 0.237 0.187 0.232 3 11.193 0.470 0.205 1.978 1.978 1.974 1.982 1.973 0.008 0.005 0.002 0.003 0.009 0.236 0.157 0.217 4 11.294 0.495 0.210 1.978 1.976 1.976 1.974 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.219 0.246 5 11.221 0.470 0.212 1.979 1.980 1.974 1.979 1.972 0.006 0.004 0.002 0.002 0.008 0.235 0.176 0.221 6 11.228 0.469 0.213 1.979 1.981 1.973 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.179 0.227 13 11.206 0.398 0.211 1.982 1.976 1.976 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.223 0.235 0.221 15 11.225 0.399 0.213 1.982 1.975 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.006 0.241 0.240 0.214 17 11.253 0.430 0.208 1.981 1.976 1.976 1.983 1.974 0.003 0.006 0.007 0.005 0.006 0.227 0.240 0.229 19 11.223 0.389 0.218 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.240 0.218 21 11.199 0.349 0.282 1.984 1.975 1.962 1.973 1.977 0.003 0.007 0.006 0.006 0.005 0.216 0.215 0.237 23 11.219 0.383 0.221 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.242 0.214 25 11.200 0.382 0.216 1.982 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.232 0.226 0.229 26 11.201 0.382 0.220 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.226 27 11.202 0.371 0.224 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 28 11.175 0.353 0.232 1.981 1.973 1.976 1.982 1.974 0.005 0.006 0.006 0.004 0.006 0.235 0.223 0.219 29 11.207 0.375 0.225 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.232 30 11.196 0.371 0.225 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.226 37 11.233 0.440 0.187 1.983 1.975 1.975 1.980 1.976 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.228 39 11.209 0.400 0.206 1.983 1.974 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.230 0.231 0.224 41 11.216 0.406 0.207 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.006 0.006 0.225 0.234 0.227 43 11.205 0.395 0.208 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.230 0.231 0.223 45 11.201 0.393 0.210 1.981 1.977 1.976 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.224 0.231 0.226 47 11.210 0.411 0.199 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.172 0.336 0.238 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 50 11.170 0.331 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 51 11.175 0.335 0.240 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 52 11.170 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 53 11.171 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 11.156 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.159 0.312 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.152 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 71 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.773 1.887 -0.047 1.703 1.850 1.642 -0.084 -0.136 -0.073 0.007 0.006 0.006 0.006 0.006 8 6.702 1.855 -0.032 1.722 1.715 1.670 -0.095 -0.087 -0.074 0.007 0.005 0.005 0.006 0.005 9 6.779 1.883 -0.046 1.700 1.849 1.660 -0.082 -0.133 -0.082 0.007 0.006 0.006 0.006 0.005 10 6.750 1.832 -0.030 1.766 1.752 1.681 -0.105 -0.095 -0.079 0.008 0.005 0.004 0.006 0.005 11 6.773 1.888 -0.047 1.701 1.854 1.642 -0.083 -0.138 -0.075 0.007 0.006 0.006 0.006 0.005 12 6.768 1.893 -0.049 1.666 1.861 1.664 -0.080 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 14 6.812 1.871 -0.049 1.747 1.741 1.777 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.007 16 6.794 1.876 -0.049 1.717 1.733 1.782 -0.090 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.809 1.872 -0.050 1.731 1.751 1.779 -0.098 -0.103 -0.108 0.008 0.007 0.005 0.008 0.007 20 6.799 1.873 -0.048 1.721 1.724 1.796 -0.092 -0.098 -0.111 0.008 0.006 0.005 0.008 0.006 22 6.772 1.877 -0.050 1.746 1.722 1.743 -0.101 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 24 6.806 1.873 -0.049 1.711 1.738 1.801 -0.090 -0.100 -0.113 0.008 0.007 0.005 0.008 0.006 31 6.798 1.863 -0.043 1.768 1.720 1.766 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.795 1.865 -0.043 1.762 1.732 1.753 -0.102 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.780 1.864 -0.041 1.766 1.696 1.765 -0.103 -0.098 -0.101 0.007 0.005 0.006 0.008 0.005 34 6.802 1.867 -0.045 1.757 1.740 1.758 -0.101 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 35 6.819 1.861 -0.045 1.781 1.723 1.777 -0.111 -0.093 -0.108 0.008 0.006 0.006 0.008 0.006 36 6.802 1.864 -0.044 1.761 1.739 1.757 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.813 1.860 -0.043 1.759 1.752 1.763 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 40 6.823 1.860 -0.044 1.751 1.755 1.782 -0.100 -0.104 -0.111 0.008 0.007 0.006 0.008 0.006 42 6.818 1.860 -0.044 1.757 1.763 1.762 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 44 6.825 1.859 -0.045 1.749 1.757 1.785 -0.100 -0.105 -0.111 0.008 0.007 0.006 0.008 0.006 46 6.820 1.860 -0.044 1.761 1.761 1.762 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.821 1.860 -0.045 1.755 1.757 1.772 -0.100 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 55 6.825 1.858 -0.045 1.767 1.744 1.781 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.770 1.752 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.752 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.770 1.753 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.832 1.858 -0.045 1.768 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.767 1.754 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.693 1.426 0.010 0.223 0.357 0.292 0.040 0.018 0.038 0.054 0.054 0.065 0.049 0.067 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 880 MB siesta: ============================== Begin CG move = 28 ============================== outcoor: Atomic coordinates (fractional): 1.01717988 0.66023275 0.38062952 1 1 Zn 0.50514740 0.66014977 0.37618902 1 2 Zn 0.99444919 0.32988491 0.37726347 1 3 Zn 0.50435275 0.33160260 0.38642356 1 4 Zn 1.00544879 0.99448063 0.37628030 1 5 Zn 0.50581804 0.99506003 0.37559320 1 6 Zn 0.68230641 0.66066046 0.39020596 2 7 O 0.20218265 0.62487266 0.39525706 2 8 O 0.68640498 0.32867850 0.39008689 2 9 O 0.17900657 0.33939178 0.38690929 2 10 O 0.68390612 0.99614767 0.39004109 2 11 O 0.18452888 0.99566911 0.39231547 2 12 O 0.24507932 0.15463704 0.35483831 1 13 Zn 0.43426476 0.16911868 0.35219084 2 14 O 0.73902189 0.82802776 0.35726614 1 15 Zn 0.93992636 0.81937103 0.35250533 2 16 O 0.23652012 0.82876015 0.36015395 1 17 Zn 0.42935044 0.82760179 0.34964975 2 18 O 0.73575768 0.49505905 0.35709548 1 19 Zn 0.93536509 0.50353735 0.35123950 2 20 O 0.23692649 0.50268406 0.34080036 1 21 Zn 0.42904785 0.48974594 0.34861416 2 22 O 0.73493848 0.16221397 0.35634804 1 23 Zn 0.93332479 0.16100067 0.34961841 2 24 O 0.49350315 0.16203027 0.28751402 1 25 Zn 0.99385406 0.82768513 0.28548757 1 26 Zn 0.49388027 0.82946054 0.28487829 1 27 Zn 0.97886461 0.49608067 0.28293059 1 28 Zn 0.49515570 0.49441734 0.28382406 1 29 Zn 0.99364938 0.16199017 0.28331037 1 30 Zn 0.18563388 0.16122718 0.29078505 2 31 O 0.68660671 0.82943084 0.29022727 2 32 O 0.18533282 0.82860891 0.29333561 2 33 O 0.68797579 0.49611809 0.28816902 2 34 O 0.17310025 0.49707569 0.28232812 2 35 O 0.68546071 0.16093035 0.28850675 2 36 O 0.24025525 0.99396853 0.25313086 1 37 Zn 0.43479493 0.99629045 0.25291076 2 38 O 0.73311315 0.66343797 0.25276479 1 39 Zn 0.93169641 0.66624053 0.25211534 2 40 O 0.24127818 0.67340117 0.25178387 1 41 Zn 0.43437909 0.66254863 0.25297930 2 42 O 0.73354884 0.32775766 0.25242659 1 43 Zn 0.93176759 0.32658452 0.25204847 2 44 O 0.24270108 0.32555207 0.25170511 1 45 Zn 0.43550291 0.32769262 0.25256676 2 46 O 0.74112602 0.99445469 0.25279902 1 47 Zn 0.93579917 0.99355609 0.25265091 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27124621 0.46405667 0.42426404 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 29 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 0.6036 D Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.2112 -92230.8813 -92230.8895 0.1271 -3.5818 Dipole moment in unit cell = -0.0000 -0.0000 -2.3615 D Electric field for dipole correction = 0.000000 0.000000 0.001138 Ry/Bohr/e siesta: 2 -92231.6277 -92231.0921 -92231.1004 0.0852 -3.6453 Dipole moment in unit cell = 0.0000 0.0000 0.0390 D Electric field for dipole correction = -0.000000 -0.000000 -0.000019 Ry/Bohr/e siesta: 3 -92231.1900 -92230.9459 -92230.9545 0.0802 -3.5478 Dipole moment in unit cell = 0.0000 0.0000 0.0485 D Electric field for dipole correction = -0.000000 -0.000000 -0.000023 Ry/Bohr/e siesta: 4 -92231.1888 -92230.9516 -92230.9600 0.0756 -3.5472 Dipole moment in unit cell = 0.0000 0.0000 0.4592 D Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e siesta: 5 -92231.1872 -92231.0733 -92231.0817 0.0269 -3.5437 Dipole moment in unit cell = 0.0000 0.0000 0.3127 D Electric field for dipole correction = -0.000000 -0.000000 -0.000151 Ry/Bohr/e siesta: 6 -92231.1839 -92231.0985 -92231.1068 0.0197 -3.5453 Dipole moment in unit cell = 0.0000 0.0000 0.3420 D Electric field for dipole correction = -0.000000 -0.000000 -0.000165 Ry/Bohr/e siesta: 7 -92231.1813 -92231.1491 -92231.1574 0.0090 -3.5652 Dipole moment in unit cell = 0.0000 0.0000 0.3040 D Electric field for dipole correction = -0.000000 -0.000000 -0.000146 Ry/Bohr/e siesta: 8 -92231.1803 -92231.1552 -92231.1636 0.0071 -3.5632 Dipole moment in unit cell = 0.0000 0.0000 0.3163 D Electric field for dipole correction = -0.000000 -0.000000 -0.000152 Ry/Bohr/e siesta: 9 -92231.1788 -92231.1711 -92231.1794 0.0022 -3.5578 Dipole moment in unit cell = 0.0000 0.0000 0.3396 D Electric field for dipole correction = -0.000000 -0.000000 -0.000164 Ry/Bohr/e siesta: 10 -92231.1785 -92231.1725 -92231.1808 0.0016 -3.5589 Dipole moment in unit cell = 0.0000 0.0000 0.3240 D Electric field for dipole correction = -0.000000 -0.000000 -0.000156 Ry/Bohr/e siesta: 11 -92231.1784 -92231.1744 -92231.1828 0.0014 -3.5584 Dipole moment in unit cell = 0.0000 0.0000 0.3272 D Electric field for dipole correction = -0.000000 -0.000000 -0.000158 Ry/Bohr/e siesta: 12 -92231.1784 -92231.1754 -92231.1837 0.0007 -3.5581 Dipole moment in unit cell = 0.0000 0.0000 0.3283 D Electric field for dipole correction = -0.000000 -0.000000 -0.000158 Ry/Bohr/e siesta: 13 -92231.1784 -92231.1758 -92231.1841 0.0003 -3.5579 Dipole moment in unit cell = 0.0000 0.0000 0.3271 D Electric field for dipole correction = -0.000000 -0.000000 -0.000158 Ry/Bohr/e siesta: E_KS(eV) = -92231.1774 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.787285 -4.887466 -0.558591 ---------------------------------------- Max 1.384699 Res 0.386876 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.694960 constrained Stress-tensor-Voigt (kbar): -20.40 -27.16 -13.18 -0.09 -0.81 0.61 (Free)E + p*V (eV/cell) -92192.7683 Target enthalpy (eV/cell) -92231.1857 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.228 0.502 0.205 1.974 1.979 1.977 1.975 1.976 0.007 0.005 0.003 0.004 0.009 0.241 0.161 0.211 2 11.249 0.469 0.219 1.978 1.979 1.974 1.973 1.970 0.008 0.005 0.003 0.004 0.008 0.237 0.189 0.233 3 11.197 0.471 0.204 1.978 1.978 1.974 1.982 1.972 0.008 0.005 0.002 0.003 0.009 0.235 0.158 0.219 4 11.300 0.513 0.200 1.978 1.977 1.977 1.975 1.967 0.008 0.006 0.004 0.007 0.007 0.219 0.218 0.245 5 11.223 0.475 0.210 1.979 1.980 1.974 1.980 1.972 0.006 0.004 0.002 0.002 0.008 0.235 0.175 0.221 6 11.230 0.470 0.213 1.979 1.981 1.973 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.227 13 11.204 0.398 0.210 1.982 1.976 1.976 1.981 1.974 0.004 0.006 0.007 0.006 0.006 0.223 0.235 0.221 15 11.229 0.407 0.210 1.982 1.975 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.006 0.241 0.240 0.214 17 11.260 0.439 0.208 1.981 1.976 1.976 1.983 1.974 0.003 0.006 0.007 0.005 0.006 0.224 0.240 0.230 19 11.228 0.399 0.214 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.242 0.240 0.217 21 11.199 0.357 0.281 1.984 1.976 1.961 1.973 1.976 0.003 0.008 0.005 0.007 0.005 0.213 0.211 0.238 23 11.223 0.391 0.217 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.215 25 11.197 0.378 0.218 1.982 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.231 0.227 0.229 26 11.201 0.385 0.219 1.981 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.224 0.225 27 11.203 0.370 0.224 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.227 0.231 28 11.178 0.363 0.226 1.981 1.973 1.976 1.982 1.974 0.005 0.006 0.006 0.004 0.006 0.235 0.223 0.218 29 11.205 0.370 0.228 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.229 0.232 30 11.196 0.375 0.223 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.225 37 11.242 0.452 0.183 1.984 1.975 1.975 1.980 1.976 0.004 0.007 0.007 0.006 0.006 0.225 0.234 0.228 39 11.211 0.404 0.204 1.984 1.974 1.975 1.982 1.976 0.003 0.007 0.007 0.005 0.005 0.231 0.231 0.224 41 11.221 0.412 0.205 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.007 0.006 0.006 0.224 0.234 0.228 43 11.206 0.398 0.206 1.984 1.974 1.975 1.982 1.976 0.003 0.006 0.007 0.005 0.006 0.230 0.231 0.223 45 11.207 0.403 0.206 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.006 0.006 0.223 0.231 0.226 47 11.212 0.416 0.196 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.223 49 11.173 0.340 0.236 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 50 11.170 0.332 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.223 51 11.178 0.338 0.239 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.171 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 53 11.172 0.331 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.174 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 61 11.156 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.159 0.312 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.153 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.151 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.228 71 11.153 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 89 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.772 1.888 -0.047 1.703 1.848 1.641 -0.084 -0.135 -0.073 0.007 0.006 0.006 0.006 0.006 8 6.718 1.842 -0.030 1.753 1.716 1.678 -0.105 -0.088 -0.075 0.006 0.006 0.004 0.005 0.005 9 6.781 1.881 -0.046 1.701 1.850 1.662 -0.083 -0.133 -0.082 0.007 0.005 0.006 0.006 0.006 10 6.737 1.831 -0.027 1.761 1.747 1.668 -0.103 -0.093 -0.074 0.007 0.005 0.003 0.005 0.005 11 6.771 1.890 -0.047 1.701 1.851 1.641 -0.083 -0.137 -0.075 0.007 0.006 0.006 0.006 0.005 12 6.766 1.894 -0.049 1.662 1.860 1.665 -0.079 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 14 6.812 1.872 -0.050 1.750 1.740 1.776 -0.102 -0.103 -0.106 0.008 0.006 0.006 0.008 0.007 16 6.789 1.877 -0.049 1.714 1.730 1.779 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.805 1.872 -0.049 1.731 1.750 1.776 -0.098 -0.103 -0.107 0.008 0.007 0.005 0.008 0.007 20 6.796 1.874 -0.048 1.722 1.720 1.795 -0.092 -0.098 -0.111 0.007 0.006 0.005 0.008 0.006 22 6.768 1.877 -0.050 1.748 1.721 1.738 -0.101 -0.098 -0.099 0.007 0.006 0.006 0.008 0.006 24 6.802 1.873 -0.048 1.710 1.735 1.800 -0.090 -0.100 -0.112 0.008 0.006 0.005 0.008 0.006 31 6.795 1.863 -0.042 1.769 1.718 1.763 -0.105 -0.100 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.794 1.865 -0.043 1.763 1.728 1.753 -0.102 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.778 1.865 -0.041 1.769 1.690 1.764 -0.104 -0.097 -0.100 0.007 0.005 0.006 0.008 0.005 34 6.799 1.868 -0.045 1.753 1.739 1.759 -0.099 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 35 6.816 1.861 -0.045 1.780 1.718 1.778 -0.112 -0.091 -0.108 0.008 0.006 0.006 0.008 0.006 36 6.800 1.865 -0.044 1.758 1.738 1.757 -0.101 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 38 6.809 1.860 -0.043 1.758 1.751 1.760 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 40 6.819 1.860 -0.044 1.748 1.752 1.782 -0.099 -0.103 -0.111 0.008 0.006 0.006 0.008 0.006 42 6.817 1.860 -0.044 1.755 1.764 1.760 -0.101 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 44 6.822 1.859 -0.044 1.746 1.756 1.785 -0.098 -0.104 -0.112 0.008 0.007 0.006 0.008 0.006 46 6.819 1.861 -0.044 1.761 1.761 1.760 -0.102 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.818 1.861 -0.044 1.755 1.756 1.770 -0.100 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.823 1.859 -0.045 1.766 1.742 1.781 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.831 1.859 -0.045 1.770 1.750 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.769 1.751 1.781 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.752 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.832 1.858 -0.045 1.769 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.828 1.858 -0.045 1.766 1.753 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.720 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.720 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.673 1.358 0.012 0.227 0.367 0.299 0.047 0.017 0.039 0.058 0.058 0.067 0.049 0.075 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 880 MB siesta: ============================== Begin CG move = 29 ============================== outcoor: Atomic coordinates (fractional): 1.01600808 0.66087982 0.37965430 1 1 Zn 0.50518978 0.66022716 0.37567351 1 2 Zn 0.99445387 0.32935589 0.37655115 1 3 Zn 0.50464336 0.33042658 0.38484436 1 4 Zn 1.00631527 0.99449836 0.37567568 1 5 Zn 0.50590967 0.99483140 0.37527848 1 6 Zn 0.68308379 0.66076942 0.38935602 2 7 O 0.19993772 0.62958316 0.39390015 2 8 O 0.68764564 0.32853019 0.38928955 2 9 O 0.18022996 0.33988828 0.38678931 2 10 O 0.68450430 0.99580015 0.38920633 2 11 O 0.18525121 0.99550622 0.39149018 2 12 O 0.24342504 0.15544537 0.35442382 1 13 Zn 0.43385953 0.16844572 0.35180386 2 14 O 0.73897122 0.82800314 0.35677530 1 15 Zn 0.93890291 0.82111810 0.35175829 2 16 O 0.23699911 0.82780521 0.35943657 1 17 Zn 0.42951695 0.82775497 0.34954427 2 18 O 0.73533115 0.49496299 0.35616225 1 19 Zn 0.93421643 0.50197492 0.35078394 2 20 O 0.23667930 0.50336935 0.34144097 1 21 Zn 0.42894263 0.49035898 0.34895357 2 22 O 0.73492612 0.16214313 0.35560103 1 23 Zn 0.93306115 0.16064456 0.34958293 2 24 O 0.49377431 0.16195515 0.28679841 1 25 Zn 0.99374061 0.82799149 0.28509841 1 26 Zn 0.49395029 0.82926414 0.28470614 1 27 Zn 0.98032835 0.49584864 0.28296778 1 28 Zn 0.49562641 0.49443291 0.28385163 1 29 Zn 0.99341550 0.16167808 0.28344893 1 30 Zn 0.18622897 0.16136507 0.28996527 2 31 O 0.68680792 0.82930049 0.28956131 2 32 O 0.18643022 0.82841577 0.29256957 2 33 O 0.68832356 0.49585215 0.28795999 2 34 O 0.17322356 0.49643099 0.28221031 2 35 O 0.68601337 0.16111159 0.28823180 2 36 O 0.24067975 0.99387959 0.25289995 1 37 Zn 0.43473332 0.99584217 0.25260430 2 38 O 0.73539078 0.66321556 0.25255985 1 39 Zn 0.93252312 0.66555691 0.25207318 2 40 O 0.24189509 0.67109132 0.25189350 1 41 Zn 0.43454452 0.66234533 0.25271034 2 42 O 0.73581910 0.32771389 0.25229345 1 43 Zn 0.93256711 0.32653071 0.25204307 2 44 O 0.24301471 0.32575824 0.25179738 1 45 Zn 0.43520414 0.32806999 0.25236529 2 46 O 0.74143852 0.99454438 0.25262519 1 47 Zn 0.93592757 0.99389814 0.25257190 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27522041 0.45472552 0.42476470 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 30 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 0.7141 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.2975 -92231.4799 -92231.4882 0.1353 -3.5422 Dipole moment in unit cell = -0.0000 -0.0000 -2.8995 D Electric field for dipole correction = 0.000000 0.000000 0.001397 Ry/Bohr/e siesta: 2 -92231.8397 -92231.1427 -92231.1509 0.2530 -3.7460 Dipole moment in unit cell = -0.0000 -0.0000 -0.0099 D Electric field for dipole correction = 0.000000 0.000000 0.000005 Ry/Bohr/e siesta: 3 -92231.2738 -92231.4327 -92231.4413 0.0588 -3.5460 Dipole moment in unit cell = 0.0000 0.0000 0.0135 D Electric field for dipole correction = -0.000000 -0.000000 -0.000007 Ry/Bohr/e siesta: 4 -92231.2731 -92231.4326 -92231.4410 0.0595 -3.5460 Dipole moment in unit cell = 0.0000 0.0000 0.2868 D Electric field for dipole correction = -0.000000 -0.000000 -0.000138 Ry/Bohr/e siesta: 5 -92231.2702 -92231.3436 -92231.3520 0.0326 -3.5705 Dipole moment in unit cell = 0.0000 0.0000 0.7945 D Electric field for dipole correction = -0.000000 -0.000000 -0.000383 Ry/Bohr/e siesta: 6 -92231.2723 -92231.3209 -92231.3292 0.0227 -3.5830 Dipole moment in unit cell = 0.0000 0.0000 0.4959 D Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e siesta: 7 -92231.2634 -92231.2828 -92231.2910 0.0142 -3.5566 Dipole moment in unit cell = 0.0000 0.0000 0.3698 D Electric field for dipole correction = -0.000000 -0.000000 -0.000178 Ry/Bohr/e siesta: 8 -92231.2633 -92231.2642 -92231.2725 0.0101 -3.5420 Dipole moment in unit cell = 0.0000 0.0000 0.4753 D Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e siesta: 9 -92231.2610 -92231.2541 -92231.2624 0.0042 -3.5491 Dipole moment in unit cell = 0.0000 0.0000 0.4158 D Electric field for dipole correction = -0.000000 -0.000000 -0.000200 Ry/Bohr/e siesta: 10 -92231.2608 -92231.2524 -92231.2607 0.0022 -3.5488 Dipole moment in unit cell = 0.0000 0.0000 0.4111 D Electric field for dipole correction = -0.000000 -0.000000 -0.000198 Ry/Bohr/e siesta: 11 -92231.2606 -92231.2546 -92231.2629 0.0016 -3.5489 Dipole moment in unit cell = 0.0000 0.0000 0.4068 D Electric field for dipole correction = -0.000000 -0.000000 -0.000196 Ry/Bohr/e siesta: 12 -92231.2606 -92231.2549 -92231.2632 0.0013 -3.5489 Dipole moment in unit cell = 0.0000 0.0000 0.4041 D Electric field for dipole correction = -0.000000 -0.000000 -0.000195 Ry/Bohr/e siesta: 13 -92231.2605 -92231.2577 -92231.2660 0.0003 -3.5497 Dipole moment in unit cell = 0.0000 0.0000 0.4048 D Electric field for dipole correction = -0.000000 -0.000000 -0.000195 Ry/Bohr/e siesta: E_KS(eV) = -92231.2578 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.487794 -4.545435 -0.305680 ---------------------------------------- Max 1.384045 Res 0.366542 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.457088 constrained Stress-tensor-Voigt (kbar): -21.18 -28.15 -14.08 -0.27 -1.07 0.90 (Free)E + p*V (eV/cell) -92191.1635 Target enthalpy (eV/cell) -92231.2660 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.226 0.499 0.204 1.975 1.979 1.977 1.975 1.975 0.007 0.005 0.003 0.004 0.009 0.240 0.162 0.212 2 11.243 0.465 0.221 1.977 1.979 1.974 1.974 1.970 0.008 0.005 0.003 0.004 0.008 0.237 0.187 0.232 3 11.194 0.470 0.205 1.978 1.978 1.974 1.982 1.973 0.008 0.005 0.002 0.003 0.009 0.236 0.157 0.217 4 11.294 0.497 0.209 1.978 1.976 1.976 1.974 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.219 0.246 5 11.221 0.471 0.212 1.979 1.980 1.974 1.979 1.972 0.006 0.004 0.002 0.002 0.008 0.235 0.176 0.221 6 11.228 0.469 0.213 1.979 1.981 1.973 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.179 0.227 13 11.206 0.398 0.211 1.982 1.976 1.976 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.223 0.235 0.221 15 11.225 0.400 0.213 1.982 1.975 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.006 0.241 0.240 0.214 17 11.254 0.431 0.208 1.981 1.976 1.976 1.983 1.974 0.003 0.006 0.007 0.005 0.006 0.227 0.240 0.229 19 11.224 0.390 0.218 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.240 0.218 21 11.198 0.350 0.282 1.984 1.975 1.962 1.973 1.976 0.003 0.007 0.006 0.006 0.005 0.216 0.214 0.237 23 11.219 0.383 0.221 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.214 25 11.200 0.381 0.217 1.982 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.232 0.226 0.229 26 11.201 0.382 0.220 1.981 1.974 1.977 1.979 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.226 27 11.202 0.370 0.224 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.231 28 11.176 0.354 0.231 1.981 1.973 1.976 1.982 1.974 0.005 0.006 0.006 0.004 0.006 0.235 0.223 0.219 29 11.207 0.375 0.226 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.232 30 11.196 0.372 0.225 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.226 37 11.234 0.441 0.187 1.983 1.975 1.975 1.980 1.976 0.004 0.007 0.007 0.006 0.006 0.225 0.233 0.228 39 11.209 0.400 0.206 1.984 1.974 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.230 0.231 0.224 41 11.217 0.406 0.207 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.006 0.006 0.225 0.234 0.227 43 11.205 0.395 0.208 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.230 0.231 0.223 45 11.201 0.394 0.210 1.981 1.977 1.976 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.224 0.231 0.226 47 11.210 0.411 0.199 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.172 0.336 0.238 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 50 11.170 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 51 11.175 0.335 0.240 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 52 11.170 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 53 11.171 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 11.156 0.311 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.159 0.312 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 71 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.773 1.887 -0.047 1.703 1.850 1.642 -0.084 -0.136 -0.073 0.007 0.006 0.006 0.006 0.006 8 6.702 1.853 -0.031 1.724 1.715 1.671 -0.095 -0.087 -0.074 0.007 0.005 0.005 0.006 0.005 9 6.779 1.883 -0.046 1.700 1.849 1.660 -0.082 -0.133 -0.082 0.007 0.006 0.006 0.006 0.005 10 6.749 1.832 -0.029 1.766 1.752 1.679 -0.105 -0.094 -0.078 0.008 0.005 0.004 0.006 0.005 11 6.773 1.888 -0.047 1.701 1.854 1.642 -0.083 -0.138 -0.075 0.007 0.006 0.006 0.006 0.005 12 6.768 1.893 -0.049 1.665 1.861 1.664 -0.080 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 14 6.812 1.871 -0.049 1.747 1.741 1.777 -0.101 -0.103 -0.107 0.008 0.006 0.006 0.008 0.007 16 6.794 1.876 -0.049 1.717 1.733 1.782 -0.090 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.809 1.872 -0.050 1.731 1.751 1.779 -0.098 -0.103 -0.108 0.008 0.007 0.005 0.008 0.007 20 6.798 1.873 -0.048 1.722 1.723 1.796 -0.092 -0.098 -0.111 0.008 0.006 0.005 0.008 0.006 22 6.771 1.877 -0.050 1.746 1.722 1.743 -0.101 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 24 6.806 1.873 -0.049 1.711 1.738 1.801 -0.090 -0.100 -0.113 0.008 0.006 0.005 0.008 0.006 31 6.797 1.863 -0.043 1.768 1.720 1.765 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.795 1.865 -0.043 1.762 1.732 1.753 -0.102 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.780 1.864 -0.041 1.766 1.696 1.765 -0.103 -0.098 -0.101 0.007 0.005 0.006 0.008 0.005 34 6.801 1.867 -0.045 1.757 1.740 1.758 -0.100 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 35 6.819 1.861 -0.045 1.781 1.723 1.777 -0.111 -0.093 -0.108 0.008 0.006 0.006 0.008 0.006 36 6.801 1.864 -0.044 1.760 1.739 1.757 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.812 1.860 -0.043 1.759 1.752 1.763 -0.102 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 40 6.823 1.859 -0.044 1.751 1.755 1.782 -0.100 -0.104 -0.111 0.008 0.006 0.006 0.008 0.006 42 6.818 1.860 -0.044 1.757 1.763 1.761 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 44 6.825 1.859 -0.045 1.749 1.757 1.785 -0.099 -0.105 -0.111 0.008 0.007 0.006 0.008 0.006 46 6.820 1.860 -0.044 1.761 1.761 1.762 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.820 1.860 -0.045 1.755 1.757 1.772 -0.100 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.825 1.859 -0.045 1.767 1.744 1.781 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.770 1.752 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.752 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.770 1.753 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.832 1.858 -0.045 1.769 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.767 1.754 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.693 1.421 0.010 0.224 0.358 0.292 0.041 0.018 0.038 0.055 0.054 0.065 0.049 0.068 mulliken: Qtot = 867.000 cgvc: Finished line minimization 11. Mean atomic displacement = 0.0413 * Maximum dynamic memory allocated = 882 MB siesta: ============================== Begin CG move = 30 ============================== outcoor: Atomic coordinates (fractional): 1.01490965 0.65917608 0.38066746 1 1 Zn 0.50455362 0.65975260 0.37673446 1 2 Zn 0.99344663 0.32942308 0.37680066 1 3 Zn 0.50269799 0.33262216 0.38615722 1 4 Zn 1.00448720 0.99499562 0.37690960 1 5 Zn 0.50595013 0.99513184 0.37603098 1 6 Zn 0.68346833 0.66160506 0.38963839 2 7 O 0.20279811 0.62535838 0.39581286 2 8 O 0.68795580 0.32842207 0.38970232 2 9 O 0.18271468 0.34036762 0.38735719 2 10 O 0.68524973 0.99523222 0.38934280 2 11 O 0.18552171 0.99575272 0.39155892 2 12 O 0.24420434 0.15387790 0.35597519 1 13 Zn 0.43476351 0.16788159 0.35286903 2 14 O 0.73902789 0.82737460 0.35692311 1 15 Zn 0.93840217 0.82052982 0.35316681 2 16 O 0.23753110 0.82892274 0.35974633 1 17 Zn 0.42764259 0.82721097 0.35057796 2 18 O 0.73680098 0.49618640 0.35640839 1 19 Zn 0.93519934 0.50207224 0.35151398 2 20 O 0.23694042 0.50195586 0.34062449 1 21 Zn 0.42859572 0.49104005 0.34882706 2 22 O 0.73584823 0.16122708 0.35637666 1 23 Zn 0.93265128 0.16168314 0.35003898 2 24 O 0.49409073 0.16238264 0.28649955 1 25 Zn 0.99418335 0.82734953 0.28616520 1 26 Zn 0.49514317 0.82900548 0.28501238 1 27 Zn 0.97764599 0.49605755 0.28382929 1 28 Zn 0.49525679 0.49431036 0.28376406 1 29 Zn 0.99461108 0.16195237 0.28369703 1 30 Zn 0.18658080 0.16224391 0.28991787 2 31 O 0.68669729 0.82961858 0.29001065 2 32 O 0.18598343 0.82779034 0.29267630 2 33 O 0.68778941 0.49534545 0.28859250 2 34 O 0.17539300 0.49777651 0.28130289 2 35 O 0.68586679 0.16088763 0.28865020 2 36 O 0.24018479 0.99470335 0.25327233 1 37 Zn 0.43373395 0.99716280 0.25297246 2 38 O 0.73481834 0.66387039 0.25250655 1 39 Zn 0.92984799 0.66650552 0.25159544 2 40 O 0.24093398 0.67277207 0.25160006 1 41 Zn 0.43402348 0.66226824 0.25268267 2 42 O 0.73409168 0.32734370 0.25229598 1 43 Zn 0.92981578 0.32630770 0.25161223 2 44 O 0.24264427 0.32572479 0.25153353 1 45 Zn 0.43523558 0.32657219 0.25265726 2 46 O 0.74121805 0.99449958 0.25259396 1 47 Zn 0.93526768 0.99344456 0.25238518 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27103538 0.46495437 0.42405311 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 31 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 0.8310 D Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4217 -92231.0823 -92231.0905 0.1648 -3.6070 Dipole moment in unit cell = -0.0000 -0.0000 -4.9535 D Electric field for dipole correction = 0.000000 0.000000 0.002387 Ry/Bohr/e siesta: 2 -92232.7564 -92231.0821 -92231.0902 0.0874 -3.9640 Dipole moment in unit cell = -0.0000 -0.0000 -0.3327 D Electric field for dipole correction = 0.000000 0.000000 0.000160 Ry/Bohr/e siesta: 3 -92231.3810 -92231.1412 -92231.1500 0.1137 -3.5426 Dipole moment in unit cell = -0.0000 -0.0000 -0.1906 D Electric field for dipole correction = 0.000000 0.000000 0.000092 Ry/Bohr/e siesta: 4 -92231.3752 -92231.1380 -92231.1464 0.1166 -3.5449 Dipole moment in unit cell = -0.0000 -0.0000 -0.5560 D Electric field for dipole correction = 0.000000 0.000000 0.000268 Ry/Bohr/e siesta: 5 -92231.3998 -92231.1912 -92231.1996 0.0497 -3.5343 Dipole moment in unit cell = 0.0000 0.0000 0.6351 D Electric field for dipole correction = -0.000000 -0.000000 -0.000306 Ry/Bohr/e siesta: 6 -92231.3606 -92231.2362 -92231.2447 0.0256 -3.5438 Dipole moment in unit cell = 0.0000 0.0000 0.6736 D Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e siesta: 7 -92231.3596 -92231.2417 -92231.2499 0.0245 -3.5478 Dipole moment in unit cell = 0.0000 0.0000 0.3578 D Electric field for dipole correction = -0.000000 -0.000000 -0.000172 Ry/Bohr/e siesta: 8 -92231.3524 -92231.3075 -92231.3158 0.0082 -3.5667 Dipole moment in unit cell = 0.0000 0.0000 0.3618 D Electric field for dipole correction = -0.000000 -0.000000 -0.000174 Ry/Bohr/e siesta: 9 -92231.3513 -92231.3116 -92231.3198 0.0079 -3.5648 Dipole moment in unit cell = 0.0000 0.0000 0.3127 D Electric field for dipole correction = -0.000000 -0.000000 -0.000151 Ry/Bohr/e siesta: 10 -92231.3481 -92231.3320 -92231.3403 0.0037 -3.5602 Dipole moment in unit cell = 0.0000 0.0000 0.3341 D Electric field for dipole correction = -0.000000 -0.000000 -0.000161 Ry/Bohr/e siesta: 11 -92231.3477 -92231.3359 -92231.3442 0.0019 -3.5606 Dipole moment in unit cell = 0.0000 0.0000 0.3425 D Electric field for dipole correction = -0.000000 -0.000000 -0.000165 Ry/Bohr/e siesta: 12 -92231.3477 -92231.3386 -92231.3469 0.0011 -3.5608 Dipole moment in unit cell = 0.0000 0.0000 0.3399 D Electric field for dipole correction = -0.000000 -0.000000 -0.000164 Ry/Bohr/e siesta: 13 -92231.3476 -92231.3420 -92231.3503 0.0006 -3.5592 Dipole moment in unit cell = 0.0000 0.0000 0.3401 D Electric field for dipole correction = -0.000000 -0.000000 -0.000164 Ry/Bohr/e siesta: 14 -92231.3476 -92231.3420 -92231.3503 0.0005 -3.5592 Dipole moment in unit cell = 0.0000 0.0000 0.3361 D Electric field for dipole correction = -0.000000 -0.000000 -0.000162 Ry/Bohr/e siesta: 15 -92231.3476 -92231.3452 -92231.3534 0.0002 -3.5595 Dipole moment in unit cell = 0.0000 0.0000 0.3391 D Electric field for dipole correction = -0.000000 -0.000000 -0.000163 Ry/Bohr/e siesta: E_KS(eV) = -92231.3455 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.353336 -4.689421 -1.019420 ---------------------------------------- Max 1.387860 Res 0.363428 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.440736 constrained Stress-tensor-Voigt (kbar): -20.01 -27.61 -12.94 -0.24 -0.78 1.12 (Free)E + p*V (eV/cell) -92193.0543 Target enthalpy (eV/cell) -92231.3538 mulliken: Mulliken Atomic and Orbital Populations: 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 0.516 0.199 1.975 1.979 1.977 1.976 1.976 0.007 0.005 0.003 0.004 0.009 0.239 0.159 0.211 2 11.246 0.470 0.217 1.977 1.979 1.974 1.974 1.970 0.008 0.005 0.003 0.005 0.008 0.236 0.187 0.233 3 11.199 0.477 0.203 1.977 1.977 1.974 1.982 1.973 0.008 0.005 0.002 0.003 0.009 0.234 0.156 0.218 4 11.307 0.524 0.194 1.978 1.976 1.977 1.975 1.968 0.008 0.006 0.004 0.007 0.008 0.220 0.218 0.245 5 11.221 0.479 0.207 1.979 1.980 1.974 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.172 0.220 6 11.226 0.468 0.212 1.979 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.002 0.008 0.234 0.178 0.228 13 11.208 0.403 0.208 1.982 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.234 0.221 15 11.221 0.392 0.216 1.982 1.975 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.241 0.214 17 11.252 0.433 0.209 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.223 0.239 0.231 19 11.225 0.393 0.216 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.241 0.215 21 11.209 0.373 0.273 1.985 1.976 1.961 1.973 1.976 0.003 0.008 0.006 0.007 0.005 0.213 0.212 0.238 23 11.216 0.382 0.221 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.213 25 11.197 0.379 0.217 1.982 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.229 26 11.214 0.403 0.210 1.981 1.975 1.977 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.225 0.225 27 11.211 0.387 0.216 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.236 0.226 0.231 28 11.195 0.387 0.215 1.982 1.973 1.977 1.982 1.976 0.004 0.006 0.007 0.004 0.006 0.236 0.222 0.218 29 11.206 0.375 0.225 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.232 30 11.207 0.390 0.216 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.223 0.226 37 11.234 0.442 0.187 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.228 39 11.210 0.401 0.205 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.209 0.394 0.212 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.234 0.228 43 11.204 0.393 0.209 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 45 11.198 0.387 0.213 1.981 1.976 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.224 0.231 0.226 47 11.211 0.413 0.198 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 49 11.175 0.341 0.236 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 50 11.167 0.329 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.223 51 11.176 0.336 0.239 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.168 0.329 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 53 11.173 0.332 0.241 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.173 0.334 0.240 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 61 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.153 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.150 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.228 71 11.153 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.774 1.886 -0.047 1.704 1.850 1.643 -0.084 -0.136 -0.074 0.007 0.006 0.006 0.006 0.006 8 6.710 1.840 -0.027 1.753 1.711 1.672 -0.104 -0.087 -0.074 0.006 0.006 0.004 0.005 0.005 9 6.775 1.882 -0.045 1.696 1.853 1.659 -0.081 -0.134 -0.084 0.007 0.005 0.006 0.006 0.005 10 6.737 1.831 -0.027 1.760 1.744 1.676 -0.103 -0.092 -0.077 0.007 0.005 0.004 0.005 0.005 11 6.777 1.887 -0.047 1.702 1.857 1.644 -0.083 -0.138 -0.076 0.007 0.006 0.006 0.006 0.005 12 6.772 1.890 -0.048 1.663 1.865 1.670 -0.079 -0.139 -0.080 0.007 0.006 0.006 0.006 0.005 14 6.807 1.872 -0.049 1.741 1.742 1.774 -0.099 -0.103 -0.105 0.008 0.006 0.005 0.008 0.006 16 6.790 1.877 -0.049 1.713 1.732 1.781 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.806 1.872 -0.049 1.735 1.754 1.769 -0.098 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 20 6.806 1.875 -0.050 1.726 1.724 1.801 -0.093 -0.099 -0.113 0.008 0.007 0.005 0.008 0.007 22 6.771 1.878 -0.051 1.749 1.722 1.740 -0.102 -0.099 -0.099 0.007 0.006 0.006 0.008 0.006 24 6.806 1.874 -0.050 1.710 1.737 1.801 -0.089 -0.101 -0.112 0.008 0.006 0.005 0.008 0.006 31 6.793 1.864 -0.042 1.764 1.723 1.759 -0.104 -0.101 -0.101 0.007 0.006 0.006 0.008 0.005 32 6.795 1.865 -0.044 1.766 1.732 1.749 -0.103 -0.104 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.780 1.865 -0.042 1.770 1.695 1.761 -0.104 -0.098 -0.099 0.007 0.005 0.006 0.008 0.005 34 6.799 1.868 -0.045 1.757 1.737 1.757 -0.101 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.814 1.862 -0.045 1.777 1.715 1.781 -0.110 -0.091 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.799 1.865 -0.043 1.758 1.738 1.755 -0.101 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 38 6.810 1.860 -0.043 1.758 1.752 1.760 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 40 6.817 1.860 -0.044 1.755 1.749 1.776 -0.101 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.815 1.860 -0.044 1.755 1.762 1.762 -0.101 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 44 6.818 1.860 -0.044 1.750 1.752 1.780 -0.100 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.822 1.861 -0.045 1.760 1.762 1.764 -0.102 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 48 6.814 1.861 -0.044 1.756 1.751 1.767 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.823 1.858 -0.044 1.766 1.744 1.781 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.751 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.753 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.767 1.754 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.781 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.720 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.660 1.328 0.013 0.228 0.371 0.301 0.048 0.017 0.039 0.060 0.060 0.068 0.049 0.078 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 883 MB siesta: ============================== Begin CG move = 31 ============================== outcoor: Atomic coordinates (fractional): 1.01525207 0.65970719 0.38035163 1 1 Zn 0.50475193 0.65990054 0.37640372 1 2 Zn 0.99376062 0.32940213 0.37672288 1 3 Zn 0.50330442 0.33193772 0.38574795 1 4 Zn 1.00505707 0.99484061 0.37652495 1 5 Zn 0.50593752 0.99503819 0.37579640 1 6 Zn 0.68334846 0.66134456 0.38955036 2 7 O 0.20190643 0.62667539 0.39521661 2 8 O 0.68785911 0.32845577 0.38957364 2 9 O 0.18194011 0.34021819 0.38718017 2 10 O 0.68501735 0.99540927 0.38930026 2 11 O 0.18543739 0.99567588 0.39153749 2 12 O 0.24396141 0.15436653 0.35549157 1 13 Zn 0.43448171 0.16805745 0.35253698 2 14 O 0.73901022 0.82757053 0.35687704 1 15 Zn 0.93855827 0.82071321 0.35272773 2 16 O 0.23736526 0.82857437 0.35964977 1 17 Zn 0.42822689 0.82738055 0.35025572 2 18 O 0.73634278 0.49580502 0.35633166 1 19 Zn 0.93489293 0.50204190 0.35128640 2 20 O 0.23685902 0.50239649 0.34087901 1 21 Zn 0.42870387 0.49082774 0.34886649 2 22 O 0.73556078 0.16151264 0.35613487 1 23 Zn 0.93277905 0.16135938 0.34989681 2 24 O 0.49399209 0.16224938 0.28659272 1 25 Zn 0.99404533 0.82754965 0.28583264 1 26 Zn 0.49477131 0.82908611 0.28491691 1 27 Zn 0.97848217 0.49599243 0.28356073 1 28 Zn 0.49537201 0.49434856 0.28379135 1 29 Zn 0.99423838 0.16186686 0.28361969 1 30 Zn 0.18647113 0.16196995 0.28993265 2 31 O 0.68673178 0.82951942 0.28987058 2 32 O 0.18612271 0.82798531 0.29264303 2 33 O 0.68795592 0.49550340 0.28839533 2 34 O 0.17471672 0.49735707 0.28158576 2 35 O 0.68591249 0.16095744 0.28851977 2 36 O 0.24033909 0.99444656 0.25315624 1 37 Zn 0.43404548 0.99675111 0.25285769 2 38 O 0.73499679 0.66366626 0.25252317 1 39 Zn 0.93068192 0.66620981 0.25174437 2 40 O 0.24123359 0.67224812 0.25169154 1 41 Zn 0.43418591 0.66229227 0.25269129 2 42 O 0.73463018 0.32745910 0.25229519 1 43 Zn 0.93067346 0.32637722 0.25174653 2 44 O 0.24275975 0.32573522 0.25161578 1 45 Zn 0.43522578 0.32703911 0.25256625 2 46 O 0.74128678 0.99451355 0.25260370 1 47 Zn 0.93547339 0.99358596 0.25244339 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27233999 0.46176569 0.42427494 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 32 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 0.3632 D Electric field for dipole correction = -0.000000 -0.000000 -0.000175 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.3684 -92231.4098 -92231.4180 0.0598 -3.5485 Dipole moment in unit cell = 0.0000 0.0000 0.4780 D Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e siesta: 2 -92231.3932 -92231.3500 -92231.3583 0.0650 -3.6040 Dipole moment in unit cell = 0.0000 0.0000 0.4080 D Electric field for dipole correction = -0.000000 -0.000000 -0.000197 Ry/Bohr/e siesta: 3 -92231.3647 -92231.3849 -92231.3930 0.0131 -3.5736 Dipole moment in unit cell = 0.0000 0.0000 0.2241 D Electric field for dipole correction = -0.000000 -0.000000 -0.000108 Ry/Bohr/e siesta: 4 -92231.3637 -92231.3736 -92231.3818 0.0108 -3.5617 Dipole moment in unit cell = 0.0000 0.0000 0.1772 D Electric field for dipole correction = -0.000000 -0.000000 -0.000085 Ry/Bohr/e siesta: 5 -92231.3641 -92231.3691 -92231.3774 0.0150 -3.5588 Dipole moment in unit cell = 0.0000 0.0000 0.3514 D Electric field for dipole correction = -0.000000 -0.000000 -0.000169 Ry/Bohr/e siesta: 6 -92231.3626 -92231.3619 -92231.3702 0.0052 -3.5551 Dipole moment in unit cell = 0.0000 0.0000 0.3446 D Electric field for dipole correction = -0.000000 -0.000000 -0.000166 Ry/Bohr/e siesta: 7 -92231.3626 -92231.3616 -92231.3698 0.0040 -3.5538 Dipole moment in unit cell = 0.0000 0.0000 0.3713 D Electric field for dipole correction = -0.000000 -0.000000 -0.000179 Ry/Bohr/e siesta: 8 -92231.3620 -92231.3599 -92231.3682 0.0012 -3.5564 Dipole moment in unit cell = 0.0000 0.0000 0.3624 D Electric field for dipole correction = -0.000000 -0.000000 -0.000175 Ry/Bohr/e siesta: 9 -92231.3620 -92231.3600 -92231.3683 0.0011 -3.5559 Dipole moment in unit cell = 0.0000 0.0000 0.3554 D Electric field for dipole correction = -0.000000 -0.000000 -0.000171 Ry/Bohr/e siesta: 10 -92231.3619 -92231.3607 -92231.3690 0.0005 -3.5562 Dipole moment in unit cell = 0.0000 0.0000 0.3572 D Electric field for dipole correction = -0.000000 -0.000000 -0.000172 Ry/Bohr/e siesta: 11 -92231.3619 -92231.3607 -92231.3690 0.0005 -3.5563 Dipole moment in unit cell = 0.0000 0.0000 0.3539 D Electric field for dipole correction = -0.000000 -0.000000 -0.000171 Ry/Bohr/e siesta: 12 -92231.3619 -92231.3612 -92231.3695 0.0001 -3.5566 Dipole moment in unit cell = 0.0000 0.0000 0.3556 D Electric field for dipole correction = -0.000000 -0.000000 -0.000171 Ry/Bohr/e siesta: E_KS(eV) = -92231.3613 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.446731 -4.589443 -0.497082 ---------------------------------------- Max 1.386818 Res 0.358395 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.305594 constrained Stress-tensor-Voigt (kbar): -20.33 -27.68 -13.29 -0.29 -0.91 1.07 (Free)E + p*V (eV/cell) -92192.5983 Target enthalpy (eV/cell) -92231.3696 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.231 0.511 0.201 1.975 1.979 1.977 1.976 1.976 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.212 2 11.245 0.468 0.218 1.977 1.979 1.974 1.974 1.970 0.008 0.005 0.003 0.004 0.008 0.236 0.187 0.233 3 11.197 0.475 0.203 1.978 1.977 1.974 1.982 1.973 0.008 0.005 0.002 0.003 0.009 0.234 0.156 0.218 4 11.303 0.515 0.198 1.978 1.976 1.977 1.975 1.968 0.008 0.006 0.004 0.007 0.008 0.220 0.218 0.245 5 11.221 0.476 0.209 1.979 1.980 1.974 1.980 1.972 0.006 0.004 0.002 0.002 0.008 0.234 0.173 0.221 6 11.227 0.469 0.212 1.979 1.981 1.973 1.980 1.970 0.007 0.004 0.002 0.002 0.008 0.234 0.179 0.227 13 11.208 0.402 0.209 1.982 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.235 0.221 15 11.222 0.395 0.215 1.982 1.975 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.241 0.214 17 11.252 0.433 0.208 1.981 1.976 1.976 1.983 1.974 0.003 0.006 0.007 0.005 0.006 0.224 0.239 0.230 19 11.225 0.392 0.216 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.241 0.216 21 11.205 0.366 0.276 1.985 1.976 1.961 1.973 1.976 0.003 0.008 0.006 0.007 0.005 0.214 0.213 0.238 23 11.217 0.382 0.221 1.983 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.213 25 11.198 0.380 0.217 1.982 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.229 26 11.210 0.397 0.213 1.981 1.974 1.977 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.225 0.225 27 11.208 0.382 0.219 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 28 11.189 0.377 0.220 1.982 1.973 1.977 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.218 29 11.207 0.375 0.225 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.232 30 11.203 0.384 0.219 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 37 11.234 0.442 0.187 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.228 39 11.210 0.401 0.205 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.225 41 11.211 0.398 0.211 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.234 0.228 43 11.204 0.394 0.208 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.230 0.231 0.224 45 11.199 0.390 0.212 1.981 1.976 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.224 0.231 0.226 47 11.211 0.413 0.198 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 49 11.174 0.340 0.236 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 50 11.168 0.329 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.223 51 11.176 0.336 0.239 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.169 0.329 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.224 53 11.173 0.331 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.173 0.334 0.240 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.224 61 11.156 0.310 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.310 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.159 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.153 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 69 11.151 0.307 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.228 71 11.153 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.774 1.887 -0.047 1.704 1.850 1.643 -0.084 -0.136 -0.074 0.007 0.006 0.006 0.006 0.006 8 6.705 1.844 -0.028 1.742 1.711 1.671 -0.101 -0.087 -0.074 0.006 0.006 0.004 0.005 0.005 9 6.776 1.882 -0.046 1.697 1.852 1.659 -0.082 -0.134 -0.083 0.007 0.005 0.006 0.006 0.005 10 6.741 1.831 -0.028 1.762 1.747 1.677 -0.104 -0.093 -0.078 0.007 0.005 0.004 0.005 0.005 11 6.776 1.888 -0.047 1.701 1.856 1.644 -0.083 -0.138 -0.076 0.007 0.006 0.006 0.006 0.005 12 6.771 1.891 -0.049 1.664 1.864 1.668 -0.079 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.808 1.872 -0.049 1.743 1.741 1.775 -0.100 -0.103 -0.106 0.008 0.006 0.005 0.008 0.007 16 6.791 1.876 -0.049 1.714 1.732 1.781 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.807 1.872 -0.049 1.734 1.753 1.772 -0.098 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 20 6.803 1.874 -0.050 1.725 1.724 1.800 -0.092 -0.099 -0.112 0.008 0.006 0.005 0.008 0.006 22 6.771 1.878 -0.050 1.748 1.722 1.741 -0.101 -0.099 -0.100 0.007 0.006 0.006 0.008 0.006 24 6.806 1.874 -0.049 1.711 1.738 1.801 -0.090 -0.101 -0.113 0.008 0.006 0.005 0.008 0.006 31 6.794 1.863 -0.042 1.765 1.722 1.761 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.795 1.865 -0.043 1.765 1.732 1.750 -0.102 -0.103 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.780 1.865 -0.042 1.769 1.696 1.762 -0.104 -0.098 -0.100 0.007 0.005 0.006 0.008 0.005 34 6.799 1.867 -0.045 1.757 1.738 1.757 -0.101 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 35 6.815 1.862 -0.045 1.778 1.717 1.780 -0.110 -0.091 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.800 1.864 -0.044 1.759 1.739 1.756 -0.101 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 38 6.811 1.860 -0.043 1.758 1.752 1.761 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 40 6.819 1.860 -0.044 1.753 1.751 1.778 -0.101 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.816 1.860 -0.044 1.755 1.762 1.762 -0.101 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 44 6.820 1.859 -0.044 1.749 1.753 1.782 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 46 6.821 1.860 -0.045 1.761 1.762 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.816 1.861 -0.044 1.756 1.753 1.769 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.824 1.858 -0.044 1.766 1.744 1.781 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.751 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.832 1.858 -0.045 1.769 1.753 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.767 1.754 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.674 1.359 0.012 0.227 0.368 0.299 0.047 0.017 0.038 0.058 0.058 0.067 0.049 0.075 mulliken: Qtot = 867.000 cgvc: Finished line minimization 12. Mean atomic displacement = 0.0284 * Maximum dynamic memory allocated = 885 MB siesta: ============================== Begin CG move = 32 ============================== outcoor: Atomic coordinates (fractional): 1.01568684 0.65985760 0.38048802 1 1 Zn 0.50442808 0.65918862 0.37719492 1 2 Zn 0.99630300 0.32852437 0.37661206 1 3 Zn 0.50346786 0.33413419 0.38678297 1 4 Zn 1.00533615 0.99558717 0.37731576 1 5 Zn 0.50652979 0.99432622 0.37687132 1 6 Zn 0.68435195 0.66191051 0.38908882 2 7 O 0.20099592 0.62788023 0.39552425 2 8 O 0.68864235 0.32914372 0.38908769 2 9 O 0.18409778 0.34142183 0.38738529 2 10 O 0.68652251 0.99351451 0.38873117 2 11 O 0.18467104 0.99458420 0.39111697 2 12 O 0.24337479 0.15469536 0.35663460 1 13 Zn 0.43509792 0.16727552 0.35322155 2 14 O 0.73870260 0.82764152 0.35661790 1 15 Zn 0.93773256 0.82192829 0.35358555 2 16 O 0.23781037 0.82788282 0.35889727 1 17 Zn 0.42730578 0.82721799 0.35142187 2 18 O 0.73508217 0.49525371 0.35578024 1 19 Zn 0.93451966 0.50048324 0.35154293 2 20 O 0.23713834 0.50111113 0.34073144 1 21 Zn 0.42835314 0.49275956 0.34901122 2 22 O 0.73467748 0.16197687 0.35563327 1 23 Zn 0.93273443 0.16090897 0.35041058 2 24 O 0.49458515 0.16214009 0.28650475 1 25 Zn 0.99286007 0.82770951 0.28681841 1 26 Zn 0.49400130 0.82910408 0.28554525 1 27 Zn 0.97550014 0.49592564 0.28339569 1 28 Zn 0.49558616 0.49408138 0.28384934 1 29 Zn 0.99366904 0.16167368 0.28372768 1 30 Zn 0.18794500 0.16327783 0.28962858 2 31 O 0.68706035 0.82969979 0.28961289 2 32 O 0.18684402 0.82741781 0.29223303 2 33 O 0.68815876 0.49542576 0.28886633 2 34 O 0.17423482 0.49832537 0.28026630 2 35 O 0.68662501 0.16050802 0.28882999 2 36 O 0.23954924 0.99493283 0.25350287 1 37 Zn 0.43320314 0.99617229 0.25293218 2 38 O 0.73647628 0.66354333 0.25241177 1 39 Zn 0.92939384 0.66620918 0.25186956 2 40 O 0.24086899 0.67102272 0.25157998 1 41 Zn 0.43391965 0.66274268 0.25238976 2 42 O 0.73615918 0.32717151 0.25232767 1 43 Zn 0.92909333 0.32671859 0.25181450 2 44 O 0.24310354 0.32583024 0.25165625 1 45 Zn 0.43476112 0.32676593 0.25239328 2 46 O 0.74126587 0.99502912 0.25251150 1 47 Zn 0.93566966 0.99318701 0.25265271 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27258562 0.46470588 0.42436735 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 33 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 0.7330 D Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4522 -92231.2775 -92231.2857 0.0310 -3.5548 Dipole moment in unit cell = -0.0000 -0.0000 -1.9616 D Electric field for dipole correction = 0.000000 0.000000 0.000945 Ry/Bohr/e siesta: 2 -92231.7981 -92231.3445 -92231.3527 0.0468 -3.6253 Dipole moment in unit cell = 0.0000 0.0000 0.2301 D Electric field for dipole correction = -0.000000 -0.000000 -0.000111 Ry/Bohr/e siesta: 3 -92231.4319 -92231.3096 -92231.3182 0.0222 -3.5344 Dipole moment in unit cell = 0.0000 0.0000 0.2331 D Electric field for dipole correction = -0.000000 -0.000000 -0.000112 Ry/Bohr/e siesta: 4 -92231.4306 -92231.3128 -92231.3210 0.0211 -3.5344 Dipole moment in unit cell = 0.0000 0.0000 0.5841 D Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e siesta: 5 -92231.4278 -92231.3654 -92231.3737 0.0145 -3.5434 Dipole moment in unit cell = 0.0000 0.0000 0.3410 D Electric field for dipole correction = -0.000000 -0.000000 -0.000164 Ry/Bohr/e siesta: 6 -92231.4262 -92231.3752 -92231.3835 0.0084 -3.5372 Dipole moment in unit cell = 0.0000 0.0000 0.4779 D Electric field for dipole correction = -0.000000 -0.000000 -0.000230 Ry/Bohr/e siesta: 7 -92231.4232 -92231.4022 -92231.4105 0.0059 -3.5457 Dipole moment in unit cell = 0.0000 0.0000 0.5249 D Electric field for dipole correction = -0.000000 -0.000000 -0.000253 Ry/Bohr/e siesta: 8 -92231.4220 -92231.4055 -92231.4137 0.0051 -3.5475 Dipole moment in unit cell = 0.0000 0.0000 0.4783 D Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e siesta: 9 -92231.4210 -92231.4138 -92231.4220 0.0015 -3.5451 Dipole moment in unit cell = 0.0000 0.0000 0.4565 D Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e siesta: 10 -92231.4209 -92231.4146 -92231.4228 0.0017 -3.5444 Dipole moment in unit cell = 0.0000 0.0000 0.4927 D Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e siesta: 11 -92231.4207 -92231.4168 -92231.4250 0.0005 -3.5458 Dipole moment in unit cell = 0.0000 0.0000 0.4886 D Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e siesta: E_KS(eV) = -92231.4179 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.882652 -4.233771 -0.990546 ---------------------------------------- Max 1.385446 Res 0.359619 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.394879 constrained Stress-tensor-Voigt (kbar): -20.41 -27.79 -12.56 -0.34 -0.78 1.40 (Free)E + p*V (eV/cell) -92193.0007 Target enthalpy (eV/cell) -92231.4261 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.233 0.514 0.199 1.975 1.979 1.977 1.976 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.161 0.211 2 11.247 0.468 0.218 1.977 1.979 1.974 1.974 1.970 0.008 0.005 0.003 0.005 0.008 0.237 0.188 0.234 3 11.199 0.477 0.204 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.157 0.216 4 11.316 0.533 0.191 1.978 1.977 1.977 1.976 1.968 0.008 0.006 0.004 0.007 0.008 0.220 0.219 0.246 5 11.215 0.469 0.211 1.979 1.980 1.973 1.980 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.175 0.220 6 11.228 0.473 0.209 1.979 1.981 1.972 1.981 1.970 0.007 0.004 0.002 0.002 0.008 0.234 0.178 0.227 13 11.213 0.410 0.205 1.981 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.234 0.223 15 11.214 0.381 0.221 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.214 17 11.245 0.425 0.210 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.223 0.239 0.231 19 11.219 0.382 0.221 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.242 0.217 21 11.216 0.380 0.268 1.985 1.976 1.962 1.974 1.976 0.003 0.008 0.006 0.007 0.005 0.212 0.215 0.238 23 11.211 0.379 0.221 1.983 1.974 1.977 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.212 25 11.203 0.392 0.210 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.227 26 11.214 0.407 0.207 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.225 0.225 27 11.214 0.396 0.211 1.981 1.975 1.978 1.981 1.974 0.005 0.005 0.006 0.005 0.007 0.236 0.225 0.230 28 11.192 0.381 0.219 1.982 1.972 1.977 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.235 0.223 0.219 29 11.210 0.384 0.220 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.227 0.231 30 11.211 0.397 0.213 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.227 37 11.230 0.438 0.187 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.228 39 11.208 0.396 0.208 1.984 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.202 0.385 0.216 1.982 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.234 0.227 43 11.204 0.390 0.211 1.984 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.225 45 11.194 0.379 0.217 1.981 1.976 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.224 0.232 0.226 47 11.210 0.411 0.199 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.174 0.341 0.235 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.168 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 51 11.174 0.333 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 52 11.169 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.225 53 11.172 0.331 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.174 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.226 0.228 71 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.775 1.886 -0.046 1.705 1.852 1.642 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 8 6.705 1.841 -0.027 1.745 1.711 1.669 -0.101 -0.088 -0.073 0.006 0.006 0.004 0.005 0.005 9 6.778 1.881 -0.045 1.697 1.853 1.662 -0.082 -0.133 -0.084 0.007 0.005 0.006 0.006 0.005 10 6.745 1.832 -0.029 1.762 1.747 1.683 -0.105 -0.094 -0.079 0.007 0.005 0.004 0.005 0.005 11 6.780 1.886 -0.047 1.703 1.860 1.646 -0.083 -0.138 -0.077 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.048 1.666 1.869 1.671 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.007 0.005 14 6.798 1.872 -0.048 1.738 1.735 1.771 -0.098 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.793 1.876 -0.049 1.716 1.732 1.782 -0.090 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.808 1.871 -0.049 1.738 1.754 1.769 -0.099 -0.105 -0.105 0.008 0.006 0.005 0.008 0.007 20 6.798 1.874 -0.049 1.722 1.721 1.797 -0.092 -0.098 -0.112 0.008 0.006 0.005 0.008 0.006 22 6.771 1.878 -0.051 1.752 1.720 1.739 -0.102 -0.099 -0.099 0.007 0.006 0.006 0.008 0.006 24 6.804 1.874 -0.049 1.711 1.736 1.800 -0.089 -0.100 -0.112 0.008 0.006 0.005 0.008 0.006 31 6.790 1.864 -0.042 1.759 1.722 1.760 -0.102 -0.101 -0.102 0.007 0.005 0.006 0.008 0.005 32 6.794 1.865 -0.043 1.764 1.733 1.749 -0.102 -0.103 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.781 1.865 -0.042 1.768 1.697 1.764 -0.104 -0.098 -0.101 0.007 0.005 0.006 0.008 0.005 34 6.801 1.867 -0.045 1.762 1.736 1.756 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 35 6.809 1.862 -0.044 1.772 1.714 1.780 -0.108 -0.092 -0.109 0.008 0.006 0.006 0.007 0.006 36 6.803 1.865 -0.044 1.763 1.737 1.757 -0.102 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.809 1.860 -0.043 1.758 1.750 1.760 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 40 6.821 1.861 -0.045 1.756 1.752 1.777 -0.102 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.814 1.859 -0.043 1.756 1.758 1.762 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.824 1.860 -0.045 1.752 1.758 1.780 -0.101 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.821 1.861 -0.045 1.761 1.761 1.764 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.814 1.861 -0.044 1.754 1.751 1.769 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.823 1.858 -0.044 1.765 1.745 1.780 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.769 1.752 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.769 1.752 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.769 1.758 1.778 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.767 1.753 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.767 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.668 1.346 0.012 0.227 0.369 0.300 0.048 0.017 0.039 0.059 0.059 0.067 0.049 0.076 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 886 MB siesta: ============================== Begin CG move = 33 ============================== outcoor: Atomic coordinates (fractional): 1.01557619 0.65981932 0.38045331 1 1 Zn 0.50451050 0.65936981 0.37699356 1 2 Zn 0.99565594 0.32874777 0.37664027 1 3 Zn 0.50342626 0.33357517 0.38651955 1 4 Zn 1.00526512 0.99539716 0.37711449 1 5 Zn 0.50637905 0.99450742 0.37659774 1 6 Zn 0.68409655 0.66176647 0.38920629 2 7 O 0.20122765 0.62757358 0.39544595 2 8 O 0.68844301 0.32896863 0.38921137 2 9 O 0.18354863 0.34111549 0.38733308 2 10 O 0.68613943 0.99399674 0.38887601 2 11 O 0.18486609 0.99486204 0.39122400 2 12 O 0.24352409 0.15461167 0.35634369 1 13 Zn 0.43494109 0.16747453 0.35304732 2 14 O 0.73878089 0.82762345 0.35668386 1 15 Zn 0.93794271 0.82161904 0.35336722 2 16 O 0.23769708 0.82805883 0.35908879 1 17 Zn 0.42754021 0.82725936 0.35112507 2 18 O 0.73540301 0.49539403 0.35592058 1 19 Zn 0.93461466 0.50087993 0.35147764 2 20 O 0.23706725 0.50143827 0.34076900 1 21 Zn 0.42844240 0.49226789 0.34897438 2 22 O 0.73490229 0.16185872 0.35576093 1 23 Zn 0.93274578 0.16102360 0.35027982 2 24 O 0.49443421 0.16216791 0.28652713 1 25 Zn 0.99316173 0.82766882 0.28656752 1 26 Zn 0.49419727 0.82909951 0.28538534 1 27 Zn 0.97625910 0.49594264 0.28343769 1 28 Zn 0.49553166 0.49414938 0.28383458 1 29 Zn 0.99381394 0.16172285 0.28370019 1 30 Zn 0.18756988 0.16294496 0.28970597 2 31 O 0.68697673 0.82965388 0.28967848 2 32 O 0.18666044 0.82756225 0.29233738 2 33 O 0.68810714 0.49544552 0.28874645 2 34 O 0.17435747 0.49807893 0.28060212 2 35 O 0.68644366 0.16062240 0.28875103 2 36 O 0.23975026 0.99480907 0.25341465 1 37 Zn 0.43341752 0.99631960 0.25291322 2 38 O 0.73609973 0.66357461 0.25244012 1 39 Zn 0.92972167 0.66620934 0.25183770 2 40 O 0.24096179 0.67133460 0.25160837 1 41 Zn 0.43398742 0.66262805 0.25246650 2 42 O 0.73577003 0.32724470 0.25231941 1 43 Zn 0.92949549 0.32663171 0.25179720 2 44 O 0.24301604 0.32580606 0.25164595 1 45 Zn 0.43487938 0.32683546 0.25243731 2 46 O 0.74127119 0.99489790 0.25253497 1 47 Zn 0.93561971 0.99328855 0.25259943 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27252310 0.46395757 0.42434383 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 34 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 0.4197 D Electric field for dipole correction = -0.000000 -0.000000 -0.000202 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4301 -92231.4533 -92231.4616 0.0232 -3.5465 Dipole moment in unit cell = 0.0000 0.0000 0.8498 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 2 -92231.4409 -92231.4241 -92231.4323 0.0100 -3.5695 Dipole moment in unit cell = 0.0000 0.0000 0.5889 D Electric field for dipole correction = -0.000000 -0.000000 -0.000284 Ry/Bohr/e siesta: 3 -92231.4292 -92231.4420 -92231.4501 0.0131 -3.5544 Dipole moment in unit cell = 0.0000 0.0000 0.3986 D Electric field for dipole correction = -0.000000 -0.000000 -0.000192 Ry/Bohr/e siesta: 4 -92231.4286 -92231.4369 -92231.4451 0.0085 -3.5469 Dipole moment in unit cell = 0.0000 0.0000 0.4088 D Electric field for dipole correction = -0.000000 -0.000000 -0.000197 Ry/Bohr/e siesta: 5 -92231.4293 -92231.4318 -92231.4401 0.0066 -3.5476 Dipole moment in unit cell = 0.0000 0.0000 0.4588 D Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e siesta: 6 -92231.4284 -92231.4280 -92231.4362 0.0017 -3.5470 Dipole moment in unit cell = 0.0000 0.0000 0.4625 D Electric field for dipole correction = -0.000000 -0.000000 -0.000223 Ry/Bohr/e siesta: 7 -92231.4285 -92231.4279 -92231.4362 0.0015 -3.5472 Dipole moment in unit cell = 0.0000 0.0000 0.4623 D Electric field for dipole correction = -0.000000 -0.000000 -0.000223 Ry/Bohr/e siesta: 8 -92231.4282 -92231.4275 -92231.4358 0.0004 -3.5475 Dipole moment in unit cell = 0.0000 0.0000 0.4556 D Electric field for dipole correction = -0.000000 -0.000000 -0.000220 Ry/Bohr/e siesta: E_KS(eV) = -92231.4277 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.907728 -4.321895 -0.870378 ---------------------------------------- Max 1.385941 Res 0.355644 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.296734 constrained Stress-tensor-Voigt (kbar): -20.44 -27.74 -12.71 -0.33 -0.78 1.33 (Free)E + p*V (eV/cell) -92192.9234 Target enthalpy (eV/cell) -92231.4359 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.232 0.513 0.199 1.975 1.979 1.977 1.976 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.211 2 11.246 0.468 0.218 1.977 1.979 1.974 1.974 1.970 0.008 0.005 0.003 0.005 0.008 0.236 0.188 0.233 3 11.198 0.476 0.204 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.157 0.217 4 11.313 0.528 0.193 1.978 1.977 1.977 1.975 1.968 0.008 0.006 0.004 0.007 0.008 0.220 0.218 0.246 5 11.216 0.470 0.210 1.979 1.980 1.974 1.980 1.972 0.006 0.004 0.002 0.002 0.008 0.233 0.174 0.220 6 11.227 0.472 0.210 1.979 1.981 1.972 1.980 1.970 0.007 0.004 0.002 0.002 0.008 0.234 0.178 0.227 13 11.212 0.408 0.206 1.982 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.234 0.222 15 11.216 0.385 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.241 0.214 17 11.247 0.427 0.210 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.223 0.239 0.231 19 11.220 0.385 0.219 1.983 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.241 0.217 21 11.213 0.376 0.270 1.985 1.976 1.962 1.974 1.976 0.003 0.008 0.006 0.007 0.005 0.213 0.214 0.238 23 11.213 0.380 0.221 1.983 1.974 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.213 25 11.202 0.389 0.212 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.213 0.404 0.209 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.235 0.225 0.225 27 11.213 0.393 0.213 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.236 0.225 0.231 28 11.191 0.380 0.219 1.982 1.972 1.977 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.235 0.223 0.218 29 11.209 0.381 0.221 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.227 0.231 30 11.209 0.394 0.214 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.227 37 11.231 0.439 0.187 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.228 39 11.208 0.397 0.207 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.204 0.388 0.215 1.982 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.234 0.228 43 11.204 0.391 0.210 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 45 11.195 0.382 0.216 1.981 1.976 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.224 0.231 0.226 47 11.210 0.411 0.199 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 49 11.174 0.341 0.235 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.168 0.331 0.241 1.980 1.975 1.976 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.169 0.331 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 53 11.172 0.331 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.174 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.774 1.886 -0.046 1.704 1.851 1.642 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 8 6.705 1.842 -0.027 1.744 1.711 1.669 -0.101 -0.088 -0.073 0.006 0.006 0.004 0.005 0.005 9 6.778 1.881 -0.045 1.697 1.852 1.662 -0.082 -0.133 -0.084 0.007 0.005 0.006 0.006 0.005 10 6.744 1.832 -0.029 1.762 1.747 1.682 -0.105 -0.094 -0.079 0.007 0.005 0.004 0.005 0.005 11 6.779 1.886 -0.047 1.702 1.859 1.645 -0.083 -0.138 -0.077 0.007 0.006 0.006 0.006 0.005 12 6.776 1.889 -0.048 1.665 1.868 1.671 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.801 1.872 -0.048 1.739 1.737 1.772 -0.098 -0.102 -0.105 0.008 0.006 0.005 0.008 0.006 16 6.793 1.876 -0.049 1.715 1.732 1.782 -0.090 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.808 1.871 -0.049 1.737 1.754 1.769 -0.099 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 20 6.800 1.874 -0.049 1.722 1.722 1.798 -0.092 -0.098 -0.112 0.008 0.006 0.005 0.008 0.006 22 6.771 1.878 -0.051 1.751 1.721 1.739 -0.102 -0.099 -0.099 0.007 0.006 0.006 0.008 0.006 24 6.805 1.874 -0.049 1.711 1.736 1.800 -0.089 -0.100 -0.112 0.008 0.006 0.005 0.008 0.006 31 6.791 1.864 -0.042 1.761 1.722 1.760 -0.102 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.794 1.865 -0.043 1.764 1.733 1.749 -0.102 -0.103 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.781 1.865 -0.042 1.769 1.697 1.764 -0.104 -0.098 -0.101 0.007 0.005 0.006 0.008 0.005 34 6.800 1.867 -0.045 1.761 1.737 1.757 -0.102 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 35 6.810 1.862 -0.044 1.774 1.714 1.780 -0.108 -0.092 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.802 1.865 -0.044 1.762 1.738 1.757 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.809 1.860 -0.043 1.758 1.750 1.760 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 40 6.821 1.860 -0.044 1.755 1.752 1.777 -0.102 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.814 1.859 -0.043 1.756 1.759 1.762 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 44 6.823 1.860 -0.045 1.752 1.757 1.780 -0.101 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.821 1.861 -0.045 1.761 1.761 1.764 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.815 1.861 -0.044 1.755 1.751 1.769 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.823 1.858 -0.044 1.765 1.745 1.780 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.769 1.751 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.770 1.752 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.769 1.758 1.778 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.767 1.753 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.767 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.815 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.670 1.349 0.012 0.227 0.368 0.300 0.047 0.017 0.039 0.058 0.059 0.067 0.049 0.076 mulliken: Qtot = 867.000 cgvc: Finished line minimization 13. Mean atomic displacement = 0.0212 * Maximum dynamic memory allocated = 887 MB siesta: ============================== Begin CG move = 34 ============================== outcoor: Atomic coordinates (fractional): 1.01481314 0.65982414 0.38011942 1 1 Zn 0.50530558 0.65956285 0.37732426 1 2 Zn 0.99653944 0.32846596 0.37651440 1 3 Zn 0.50374877 0.33597234 0.38742280 1 4 Zn 1.00432273 0.99544586 0.37725679 1 5 Zn 0.50651533 0.99439883 0.37729489 1 6 Zn 0.68436066 0.66136889 0.38863492 2 7 O 0.19993755 0.62940521 0.39530671 2 8 O 0.68840604 0.32895367 0.38872556 2 9 O 0.18540941 0.34235762 0.38744467 2 10 O 0.68735021 0.99404604 0.38830795 2 11 O 0.18505018 0.99323620 0.39096854 2 12 O 0.24434746 0.15548213 0.35611557 1 13 Zn 0.43544052 0.16743169 0.35366269 2 14 O 0.73848877 0.82708529 0.35603404 1 15 Zn 0.93753899 0.82242246 0.35394600 2 16 O 0.23725584 0.82771511 0.35872574 1 17 Zn 0.42795574 0.82706706 0.35220935 2 18 O 0.73504503 0.49566578 0.35570553 1 19 Zn 0.93474707 0.49979489 0.35164316 2 20 O 0.23600900 0.50033874 0.33988180 1 21 Zn 0.42811761 0.49345247 0.34909119 2 22 O 0.73452770 0.16176564 0.35563673 1 23 Zn 0.93289802 0.16066695 0.35063563 2 24 O 0.49393945 0.16174558 0.28675578 1 25 Zn 0.99263643 0.82751701 0.28681567 1 26 Zn 0.49384965 0.82893676 0.28635668 1 27 Zn 0.97467925 0.49608385 0.28340769 1 28 Zn 0.49541316 0.49448615 0.28374145 1 29 Zn 0.99420253 0.16178364 0.28383370 1 30 Zn 0.18793367 0.16396088 0.28993934 2 31 O 0.68685672 0.82965754 0.28926853 2 32 O 0.18654550 0.82714643 0.29195736 2 33 O 0.68838485 0.49534603 0.28873873 2 34 O 0.17293442 0.49816284 0.28042435 2 35 O 0.68696946 0.16062879 0.28875944 2 36 O 0.23842344 0.99482187 0.25375155 1 37 Zn 0.43317280 0.99556925 0.25300670 2 38 O 0.73535819 0.66329827 0.25239329 1 39 Zn 0.92982611 0.66688777 0.25205590 2 40 O 0.24089266 0.67101021 0.25141515 1 41 Zn 0.43423100 0.66286146 0.25245506 2 42 O 0.73506968 0.32720987 0.25236976 1 43 Zn 0.92925601 0.32610595 0.25186747 2 44 O 0.24325494 0.32606853 0.25153623 1 45 Zn 0.43519015 0.32701745 0.25236692 2 46 O 0.74133471 0.99483080 0.25245488 1 47 Zn 0.93604507 0.99294300 0.25286814 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27404078 0.46567541 0.42463879 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 35 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 0.2423 D Electric field for dipole correction = -0.000000 -0.000000 -0.000117 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4840 -92231.3713 -92231.3795 0.0311 -3.5404 Dipole moment in unit cell = 0.0000 0.0000 3.4029 D Electric field for dipole correction = -0.000000 -0.000000 -0.001640 Ry/Bohr/e siesta: 2 -92231.7726 -92231.4054 -92231.4137 0.0885 -3.7234 Dipole moment in unit cell = 0.0000 0.0000 0.9100 D Electric field for dipole correction = -0.000000 -0.000000 -0.000439 Ry/Bohr/e siesta: 3 -92231.4772 -92231.3924 -92231.4018 0.0242 -3.5523 Dipole moment in unit cell = 0.0000 0.0000 0.9220 D Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e siesta: 4 -92231.4774 -92231.3925 -92231.4006 0.0241 -3.5528 Dipole moment in unit cell = 0.0000 0.0000 0.5956 D Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e siesta: 5 -92231.4749 -92231.4391 -92231.4472 0.0096 -3.5282 Dipole moment in unit cell = 0.0000 0.0000 0.4042 D Electric field for dipole correction = -0.000000 -0.000000 -0.000195 Ry/Bohr/e siesta: 6 -92231.4752 -92231.4425 -92231.4507 0.0077 -3.5238 Dipole moment in unit cell = 0.0000 0.0000 0.6641 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 7 -92231.4717 -92231.4544 -92231.4627 0.0070 -3.5413 Dipole moment in unit cell = 0.0000 0.0000 0.5490 D Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e siesta: 8 -92231.4708 -92231.4596 -92231.4678 0.0035 -3.5435 Dipole moment in unit cell = 0.0000 0.0000 0.5130 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: 9 -92231.4697 -92231.4646 -92231.4728 0.0008 -3.5395 Dipole moment in unit cell = 0.0000 0.0000 0.5159 D Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e siesta: 10 -92231.4696 -92231.4651 -92231.4733 0.0008 -3.5393 Dipole moment in unit cell = 0.0000 0.0000 0.5204 D Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e siesta: 11 -92231.4697 -92231.4672 -92231.4754 0.0006 -3.5395 Dipole moment in unit cell = 0.0000 0.0000 0.5170 D Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e siesta: 12 -92231.4697 -92231.4672 -92231.4755 0.0005 -3.5394 Dipole moment in unit cell = 0.0000 0.0000 0.5196 D Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e siesta: E_KS(eV) = -92231.4683 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.258244 -4.037237 -1.284700 ---------------------------------------- Max 1.384253 Res 0.354395 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.219449 constrained Stress-tensor-Voigt (kbar): -19.92 -28.18 -12.70 -0.29 -0.78 1.27 (Free)E + p*V (eV/cell) -92193.0230 Target enthalpy (eV/cell) -92231.4765 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.227 0.505 0.201 1.975 1.979 1.976 1.976 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.162 0.212 2 11.243 0.460 0.222 1.977 1.979 1.973 1.974 1.970 0.008 0.005 0.003 0.005 0.008 0.237 0.189 0.234 3 11.198 0.476 0.203 1.977 1.978 1.974 1.982 1.973 0.008 0.005 0.002 0.003 0.009 0.236 0.156 0.216 4 11.319 0.536 0.191 1.978 1.977 1.977 1.976 1.968 0.008 0.006 0.004 0.007 0.008 0.219 0.220 0.246 5 11.211 0.465 0.211 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.221 6 11.226 0.473 0.209 1.979 1.981 1.972 1.981 1.970 0.007 0.004 0.002 0.002 0.008 0.233 0.177 0.228 13 11.215 0.413 0.202 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.234 0.223 15 11.214 0.380 0.221 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.215 17 11.244 0.423 0.210 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.240 0.230 19 11.216 0.378 0.223 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.216 0.384 0.265 1.985 1.977 1.962 1.974 1.976 0.003 0.008 0.006 0.007 0.005 0.213 0.214 0.238 23 11.206 0.374 0.223 1.983 1.973 1.977 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.212 25 11.208 0.401 0.206 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.226 0.227 26 11.213 0.402 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.225 0.225 27 11.216 0.400 0.209 1.981 1.975 1.978 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.230 28 11.192 0.380 0.219 1.982 1.972 1.977 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.218 29 11.213 0.385 0.221 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.232 30 11.211 0.396 0.214 1.980 1.975 1.978 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.223 0.226 37 11.232 0.442 0.185 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.006 0.006 0.225 0.232 0.228 39 11.207 0.395 0.208 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.202 0.385 0.216 1.982 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.234 0.227 43 11.203 0.390 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 45 11.196 0.382 0.217 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.224 0.232 0.226 47 11.208 0.410 0.200 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.223 49 11.174 0.343 0.234 1.980 1.975 1.976 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.169 0.333 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 53 11.172 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.176 0.339 0.238 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 71 11.154 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.884 -0.046 1.706 1.853 1.646 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 8 6.700 1.839 -0.025 1.741 1.711 1.664 -0.098 -0.088 -0.071 0.006 0.006 0.004 0.005 0.005 9 6.781 1.879 -0.045 1.698 1.855 1.665 -0.082 -0.133 -0.085 0.007 0.005 0.006 0.006 0.005 10 6.741 1.832 -0.028 1.761 1.743 1.683 -0.104 -0.093 -0.079 0.007 0.005 0.004 0.005 0.005 11 6.782 1.885 -0.047 1.702 1.862 1.648 -0.083 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.774 1.888 -0.048 1.664 1.867 1.671 -0.080 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 14 6.797 1.873 -0.047 1.739 1.734 1.769 -0.098 -0.102 -0.103 0.008 0.006 0.005 0.008 0.006 16 6.797 1.875 -0.049 1.715 1.737 1.785 -0.089 -0.099 -0.111 0.008 0.006 0.005 0.008 0.007 18 6.810 1.871 -0.050 1.737 1.753 1.772 -0.098 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 20 6.801 1.873 -0.049 1.721 1.724 1.800 -0.091 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.768 1.878 -0.050 1.752 1.715 1.738 -0.101 -0.098 -0.099 0.007 0.006 0.006 0.007 0.006 24 6.805 1.874 -0.049 1.710 1.737 1.801 -0.088 -0.100 -0.113 0.008 0.006 0.005 0.008 0.006 31 6.792 1.864 -0.043 1.762 1.722 1.761 -0.103 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.797 1.865 -0.044 1.765 1.735 1.750 -0.102 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.784 1.864 -0.042 1.767 1.701 1.765 -0.103 -0.098 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.802 1.868 -0.046 1.761 1.737 1.758 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 35 6.812 1.863 -0.045 1.776 1.713 1.780 -0.109 -0.091 -0.110 0.008 0.006 0.006 0.008 0.006 36 6.802 1.865 -0.044 1.761 1.738 1.758 -0.102 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.805 1.860 -0.042 1.757 1.745 1.760 -0.101 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 40 6.820 1.861 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.813 1.860 -0.043 1.756 1.756 1.762 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.822 1.860 -0.045 1.750 1.756 1.781 -0.100 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.760 1.760 1.763 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.814 1.861 -0.044 1.754 1.750 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.823 1.859 -0.044 1.765 1.744 1.780 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.751 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.770 1.752 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.770 1.757 1.778 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.754 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.767 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.671 1.350 0.012 0.226 0.371 0.301 0.048 0.015 0.040 0.058 0.059 0.067 0.049 0.075 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 888 MB siesta: ============================== Begin CG move = 35 ============================== outcoor: Atomic coordinates (fractional): 1.01486961 0.65982378 0.38014413 1 1 Zn 0.50524674 0.65954857 0.37729979 1 2 Zn 0.99647406 0.32848681 0.37652372 1 3 Zn 0.50372491 0.33579494 0.38735595 1 4 Zn 1.00439247 0.99544226 0.37724626 1 5 Zn 0.50650525 0.99440687 0.37724330 1 6 Zn 0.68434111 0.66139832 0.38867721 2 7 O 0.20003303 0.62926966 0.39531701 2 8 O 0.68840878 0.32895478 0.38876151 2 9 O 0.18527170 0.34226570 0.38743641 2 10 O 0.68726061 0.99404239 0.38834999 2 11 O 0.18503655 0.99335652 0.39098744 2 12 O 0.24428653 0.15541771 0.35613245 1 13 Zn 0.43540356 0.16743486 0.35361715 2 14 O 0.73851039 0.82712512 0.35608213 1 15 Zn 0.93756886 0.82236301 0.35390317 2 16 O 0.23728849 0.82774055 0.35875260 1 17 Zn 0.42792499 0.82708129 0.35212911 2 18 O 0.73507152 0.49564567 0.35572145 1 19 Zn 0.93473727 0.49987519 0.35163091 2 20 O 0.23608731 0.50042011 0.33994746 1 21 Zn 0.42814165 0.49336480 0.34908255 2 22 O 0.73455542 0.16177253 0.35564592 1 23 Zn 0.93288675 0.16069335 0.35060930 2 24 O 0.49397606 0.16177683 0.28673886 1 25 Zn 0.99267530 0.82752825 0.28679730 1 26 Zn 0.49387538 0.82894880 0.28628479 1 27 Zn 0.97479616 0.49607340 0.28340991 1 28 Zn 0.49542193 0.49446123 0.28374834 1 29 Zn 0.99417378 0.16177914 0.28382382 1 30 Zn 0.18790675 0.16388570 0.28992207 2 31 O 0.68686560 0.82965727 0.28929887 2 32 O 0.18655400 0.82717720 0.29198548 2 33 O 0.68836429 0.49535340 0.28873931 2 34 O 0.17303974 0.49815663 0.28043750 2 35 O 0.68693054 0.16062832 0.28875882 2 36 O 0.23852163 0.99482092 0.25372662 1 37 Zn 0.43319091 0.99562478 0.25299978 2 38 O 0.73541306 0.66331872 0.25239675 1 39 Zn 0.92981838 0.66683756 0.25203975 2 40 O 0.24089778 0.67103422 0.25142945 1 41 Zn 0.43421297 0.66284419 0.25245591 2 42 O 0.73512151 0.32721245 0.25236604 1 43 Zn 0.92927373 0.32614486 0.25186227 2 44 O 0.24323726 0.32604911 0.25154435 1 45 Zn 0.43516715 0.32700398 0.25237213 2 46 O 0.74133001 0.99483576 0.25246081 1 47 Zn 0.93601359 0.99296857 0.25284825 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27392847 0.46554828 0.42461696 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 36 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 0.5383 D Electric field for dipole correction = -0.000000 -0.000000 -0.000259 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4698 -92231.4749 -92231.4831 0.0050 -3.5395 Dipole moment in unit cell = 0.0000 0.0000 0.2644 D Electric field for dipole correction = -0.000000 -0.000000 -0.000127 Ry/Bohr/e siesta: 2 -92231.4725 -92231.4696 -92231.4778 0.0076 -3.5365 Dipole moment in unit cell = 0.0000 0.0000 0.5034 D Electric field for dipole correction = -0.000000 -0.000000 -0.000243 Ry/Bohr/e siesta: 3 -92231.4698 -92231.4743 -92231.4826 0.0043 -3.5390 Dipole moment in unit cell = 0.0000 0.0000 0.4996 D Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e siesta: 4 -92231.4698 -92231.4732 -92231.4814 0.0033 -3.5394 Dipole moment in unit cell = 0.0000 0.0000 0.5150 D Electric field for dipole correction = -0.000000 -0.000000 -0.000248 Ry/Bohr/e siesta: 5 -92231.4698 -92231.4713 -92231.4795 0.0015 -3.5406 Dipole moment in unit cell = 0.0000 0.0000 0.5169 D Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e siesta: 6 -92231.4698 -92231.4701 -92231.4783 0.0003 -3.5393 Dipole moment in unit cell = 0.0000 0.0000 0.5107 D Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e siesta: E_KS(eV) = -92231.4700 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.235853 -4.048012 -1.262539 ---------------------------------------- Max 1.384724 Res 0.354038 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.194410 constrained Stress-tensor-Voigt (kbar): -19.95 -28.14 -12.70 -0.29 -0.77 1.27 (Free)E + p*V (eV/cell) -92193.0277 Target enthalpy (eV/cell) -92231.4783 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.227 0.505 0.201 1.975 1.979 1.976 1.976 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.162 0.212 2 11.243 0.461 0.221 1.977 1.979 1.973 1.974 1.970 0.008 0.005 0.003 0.005 0.008 0.237 0.189 0.234 3 11.198 0.476 0.203 1.977 1.978 1.974 1.982 1.973 0.008 0.005 0.002 0.003 0.009 0.236 0.156 0.217 4 11.319 0.536 0.191 1.978 1.977 1.977 1.976 1.968 0.008 0.006 0.004 0.007 0.008 0.219 0.220 0.246 5 11.212 0.465 0.211 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.221 6 11.226 0.473 0.209 1.979 1.981 1.972 1.981 1.970 0.007 0.004 0.002 0.002 0.008 0.234 0.177 0.228 13 11.215 0.413 0.203 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.234 0.223 15 11.214 0.381 0.221 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.215 17 11.244 0.423 0.210 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.240 0.230 19 11.216 0.378 0.223 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.216 0.383 0.265 1.985 1.977 1.962 1.974 1.976 0.003 0.008 0.006 0.007 0.005 0.213 0.214 0.238 23 11.207 0.374 0.223 1.983 1.973 1.977 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.212 25 11.208 0.400 0.206 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.231 0.226 0.227 26 11.213 0.403 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.225 0.225 27 11.216 0.399 0.209 1.981 1.975 1.978 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.230 28 11.192 0.380 0.219 1.982 1.972 1.977 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.218 29 11.212 0.384 0.221 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.232 30 11.211 0.396 0.214 1.980 1.975 1.978 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.223 0.226 37 11.232 0.442 0.185 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.006 0.006 0.225 0.232 0.228 39 11.208 0.396 0.208 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.202 0.385 0.216 1.982 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.234 0.227 43 11.203 0.390 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 45 11.196 0.382 0.217 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.224 0.232 0.226 47 11.208 0.410 0.200 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.174 0.343 0.234 1.980 1.975 1.976 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.168 0.332 0.240 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 53 11.172 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.176 0.339 0.238 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.154 0.309 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 71 11.154 0.309 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.884 -0.046 1.706 1.853 1.646 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 8 6.700 1.840 -0.025 1.741 1.711 1.665 -0.098 -0.088 -0.071 0.006 0.006 0.004 0.005 0.005 9 6.781 1.879 -0.045 1.698 1.854 1.665 -0.082 -0.133 -0.085 0.007 0.005 0.006 0.006 0.005 10 6.741 1.832 -0.028 1.761 1.743 1.683 -0.104 -0.093 -0.079 0.007 0.005 0.004 0.005 0.005 11 6.781 1.885 -0.047 1.702 1.862 1.648 -0.083 -0.138 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.774 1.888 -0.048 1.664 1.867 1.671 -0.080 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.739 1.734 1.770 -0.098 -0.102 -0.103 0.008 0.006 0.005 0.008 0.006 16 6.797 1.875 -0.049 1.715 1.736 1.785 -0.089 -0.099 -0.111 0.008 0.006 0.005 0.008 0.007 18 6.810 1.871 -0.050 1.737 1.754 1.772 -0.098 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 20 6.801 1.873 -0.049 1.721 1.724 1.800 -0.091 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.768 1.878 -0.050 1.752 1.716 1.739 -0.101 -0.098 -0.099 0.007 0.006 0.006 0.007 0.006 24 6.805 1.874 -0.049 1.710 1.737 1.801 -0.088 -0.100 -0.113 0.008 0.006 0.005 0.008 0.006 31 6.792 1.864 -0.042 1.761 1.722 1.761 -0.103 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.797 1.865 -0.044 1.765 1.735 1.750 -0.102 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.784 1.865 -0.042 1.767 1.701 1.765 -0.104 -0.098 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.802 1.868 -0.046 1.761 1.737 1.758 -0.102 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 35 6.812 1.863 -0.045 1.776 1.713 1.780 -0.109 -0.091 -0.110 0.008 0.006 0.006 0.008 0.006 36 6.802 1.865 -0.044 1.761 1.738 1.758 -0.102 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.805 1.860 -0.042 1.757 1.746 1.760 -0.101 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 40 6.820 1.861 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.813 1.860 -0.043 1.756 1.756 1.762 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.822 1.860 -0.045 1.750 1.756 1.781 -0.100 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.760 1.760 1.763 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.814 1.861 -0.044 1.754 1.751 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.823 1.858 -0.044 1.765 1.744 1.780 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.751 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.770 1.752 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.770 1.757 1.778 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.754 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.767 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.671 1.350 0.012 0.226 0.371 0.301 0.048 0.015 0.040 0.058 0.059 0.067 0.049 0.075 mulliken: Qtot = 867.000 cgvc: Finished line minimization 14. Mean atomic displacement = 0.0196 * Maximum dynamic memory allocated = 890 MB siesta: ============================== Begin CG move = 36 ============================== outcoor: Atomic coordinates (fractional): 1.01448865 0.65946279 0.38000951 1 1 Zn 0.50457967 0.65954483 0.37720179 1 2 Zn 0.99687708 0.32830973 0.37668865 1 3 Zn 0.50304891 0.33902763 0.38724915 1 4 Zn 1.00551368 0.99532728 0.37732588 1 5 Zn 0.50673406 0.99538045 0.37728655 1 6 Zn 0.68527173 0.66122468 0.38819331 2 7 O 0.19893439 0.62972578 0.39468784 2 8 O 0.68798812 0.32891616 0.38832443 2 9 O 0.18628933 0.34380130 0.38744643 2 10 O 0.68777788 0.99407918 0.38779600 2 11 O 0.18503208 0.99366705 0.39055266 2 12 O 0.24463516 0.15570999 0.35585608 1 13 Zn 0.43650933 0.16870034 0.35428410 2 14 O 0.73801427 0.82720304 0.35562682 1 15 Zn 0.93670168 0.82215430 0.35403126 2 16 O 0.23645909 0.82713330 0.35893630 1 17 Zn 0.42877142 0.82722456 0.35294739 2 18 O 0.73639427 0.49519209 0.35578142 1 19 Zn 0.93474813 0.49947236 0.35157286 2 20 O 0.23613520 0.49925638 0.33936883 1 21 Zn 0.42728228 0.49384394 0.34912078 2 22 O 0.73529833 0.16184105 0.35572459 1 23 Zn 0.93301234 0.16122268 0.35072202 2 24 O 0.49398305 0.16147480 0.28695365 1 25 Zn 0.99276123 0.82747246 0.28657214 1 26 Zn 0.49366780 0.82892636 0.28692935 1 27 Zn 0.97556417 0.49594378 0.28344336 1 28 Zn 0.49545876 0.49475745 0.28378569 1 29 Zn 0.99433858 0.16187173 0.28403594 1 30 Zn 0.18762638 0.16472237 0.29031038 2 31 O 0.68628151 0.82937523 0.28893544 2 32 O 0.18584684 0.82678666 0.29176433 2 33 O 0.68843606 0.49541104 0.28838336 2 34 O 0.17077746 0.49751622 0.28014274 2 35 O 0.68648540 0.16067984 0.28849353 2 36 O 0.23643512 0.99471273 0.25420938 1 37 Zn 0.43290898 0.99484151 0.25332928 2 38 O 0.73464564 0.66309894 0.25225834 1 39 Zn 0.93003576 0.66768667 0.25206579 2 40 O 0.24118712 0.67142253 0.25136350 1 41 Zn 0.43460868 0.66339783 0.25278689 2 42 O 0.73432167 0.32706702 0.25232011 1 43 Zn 0.92961164 0.32532804 0.25187370 2 44 O 0.24341653 0.32652935 0.25140406 1 45 Zn 0.43582280 0.32708326 0.25255659 2 46 O 0.74166795 0.99489430 0.25232473 1 47 Zn 0.93649886 0.99313212 0.25305438 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27558877 0.46786931 0.42425305 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 37 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 0.0521 D Electric field for dipole correction = -0.000000 -0.000000 -0.000025 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5133 -92231.6121 -92231.6204 0.0320 -3.5310 Dipole moment in unit cell = 0.0000 0.0000 6.0892 D Electric field for dipole correction = -0.000000 -0.000000 -0.002935 Ry/Bohr/e siesta: 2 -92232.6044 -92231.3132 -92231.3216 0.3142 -3.7872 Dipole moment in unit cell = 0.0000 0.0000 0.4887 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e siesta: 3 -92231.4990 -92231.6010 -92231.6203 0.0294 -3.5346 Dipole moment in unit cell = 0.0000 0.0000 0.6380 D Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e siesta: 4 -92231.4975 -92231.5956 -92231.6039 0.0282 -3.5376 Dipole moment in unit cell = 0.0000 0.0000 0.7347 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 5 -92231.4942 -92231.5645 -92231.5727 0.0202 -3.5337 Dipole moment in unit cell = 0.0000 0.0000 0.5403 D Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e siesta: 6 -92231.4966 -92231.5122 -92231.5204 0.0072 -3.5170 Dipole moment in unit cell = 0.0000 0.0000 0.6076 D Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e siesta: 7 -92231.4938 -92231.4983 -92231.5064 0.0032 -3.5292 Dipole moment in unit cell = 0.0000 0.0000 0.5683 D Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e siesta: 8 -92231.4932 -92231.4917 -92231.4999 0.0027 -3.5350 Dipole moment in unit cell = 0.0000 0.0000 0.5806 D Electric field for dipole correction = -0.000000 -0.000000 -0.000280 Ry/Bohr/e siesta: 9 -92231.4926 -92231.4898 -92231.4980 0.0011 -3.5324 Dipole moment in unit cell = 0.0000 0.0000 0.5608 D Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e siesta: 10 -92231.4927 -92231.4900 -92231.4982 0.0009 -3.5315 Dipole moment in unit cell = 0.0000 0.0000 0.5664 D Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e siesta: 11 -92231.4927 -92231.4908 -92231.4990 0.0004 -3.5314 Dipole moment in unit cell = 0.0000 0.0000 0.5685 D Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e siesta: E_KS(eV) = -92231.4908 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.971681 -4.328130 -1.202809 ---------------------------------------- Max 1.384805 Res 0.355710 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.266280 constrained Stress-tensor-Voigt (kbar): -20.27 -28.75 -12.71 -0.21 -0.69 1.19 (Free)E + p*V (eV/cell) -92192.4481 Target enthalpy (eV/cell) -92231.4990 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.224 0.500 0.203 1.975 1.979 1.976 1.976 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.162 0.212 2 11.243 0.459 0.222 1.977 1.978 1.973 1.975 1.970 0.008 0.005 0.003 0.005 0.008 0.237 0.189 0.235 3 11.199 0.478 0.203 1.977 1.978 1.974 1.982 1.973 0.008 0.005 0.002 0.003 0.009 0.236 0.156 0.216 4 11.314 0.528 0.194 1.977 1.976 1.977 1.976 1.968 0.008 0.006 0.004 0.007 0.008 0.220 0.221 0.246 5 11.213 0.466 0.211 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.175 0.220 6 11.222 0.469 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.233 0.177 0.228 13 11.215 0.413 0.203 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.234 0.224 15 11.211 0.377 0.222 1.982 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.215 17 11.244 0.425 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.225 0.239 0.229 19 11.215 0.376 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.218 21 11.214 0.381 0.266 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.007 0.005 0.214 0.214 0.237 23 11.204 0.371 0.223 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.242 0.211 25 11.211 0.404 0.205 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.211 0.397 0.213 1.981 1.974 1.978 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.226 0.225 27 11.216 0.397 0.210 1.981 1.975 1.978 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.231 28 11.189 0.376 0.221 1.982 1.973 1.976 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.218 29 11.213 0.383 0.222 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.209 0.391 0.216 1.980 1.975 1.978 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 37 11.236 0.448 0.183 1.984 1.975 1.976 1.982 1.976 0.004 0.007 0.007 0.005 0.006 0.225 0.232 0.228 39 11.205 0.392 0.210 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.204 0.388 0.216 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.223 0.234 0.228 43 11.202 0.389 0.212 1.984 1.974 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.224 45 11.198 0.384 0.216 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.232 0.226 47 11.207 0.409 0.200 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.223 49 11.175 0.347 0.232 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.227 0.224 50 11.169 0.333 0.240 1.980 1.975 1.976 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.223 51 11.175 0.336 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.170 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 53 11.173 0.331 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 54 11.177 0.340 0.237 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.778 1.884 -0.046 1.704 1.855 1.647 -0.083 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.703 1.838 -0.025 1.742 1.715 1.666 -0.098 -0.089 -0.071 0.006 0.006 0.004 0.005 0.005 9 6.783 1.877 -0.044 1.698 1.857 1.668 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.739 1.831 -0.028 1.762 1.741 1.683 -0.104 -0.092 -0.079 0.007 0.005 0.004 0.005 0.005 11 6.785 1.884 -0.047 1.702 1.864 1.652 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.887 -0.048 1.666 1.870 1.671 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.797 1.873 -0.047 1.735 1.736 1.770 -0.097 -0.102 -0.103 0.008 0.006 0.005 0.008 0.006 16 6.794 1.875 -0.049 1.713 1.736 1.782 -0.089 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.811 1.871 -0.050 1.734 1.755 1.775 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.804 1.873 -0.049 1.724 1.725 1.800 -0.092 -0.099 -0.112 0.008 0.006 0.005 0.008 0.006 22 6.772 1.878 -0.052 1.755 1.718 1.740 -0.102 -0.099 -0.100 0.007 0.006 0.007 0.008 0.006 24 6.805 1.874 -0.049 1.711 1.737 1.799 -0.089 -0.100 -0.112 0.008 0.006 0.005 0.008 0.006 31 6.794 1.864 -0.043 1.763 1.721 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.799 1.865 -0.044 1.766 1.737 1.750 -0.103 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.786 1.865 -0.043 1.766 1.704 1.767 -0.103 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.802 1.868 -0.046 1.760 1.740 1.756 -0.101 -0.104 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.813 1.863 -0.045 1.780 1.716 1.775 -0.110 -0.091 -0.108 0.008 0.006 0.006 0.008 0.006 36 6.802 1.865 -0.044 1.760 1.740 1.756 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.800 1.860 -0.041 1.754 1.741 1.760 -0.100 -0.102 -0.104 0.007 0.006 0.006 0.007 0.006 40 6.819 1.860 -0.044 1.752 1.749 1.781 -0.101 -0.103 -0.110 0.008 0.006 0.006 0.008 0.006 42 6.812 1.860 -0.043 1.756 1.755 1.761 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.820 1.860 -0.044 1.749 1.753 1.782 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 46 6.819 1.862 -0.045 1.759 1.760 1.762 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.814 1.861 -0.044 1.755 1.751 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.821 1.859 -0.044 1.764 1.743 1.780 -0.104 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.771 1.752 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.771 1.755 1.781 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.757 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.768 1.754 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.672 1.346 0.012 0.226 0.371 0.303 0.048 0.015 0.042 0.059 0.059 0.067 0.050 0.075 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 890 MB siesta: ============================== Begin CG move = 37 ============================== outcoor: Atomic coordinates (fractional): 1.01458507 0.65955416 0.38004358 1 1 Zn 0.50474851 0.65954577 0.37722660 1 2 Zn 0.99677507 0.32835455 0.37664691 1 3 Zn 0.50322001 0.33820942 0.38727618 1 4 Zn 1.00522990 0.99535638 0.37730573 1 5 Zn 0.50667614 0.99513403 0.37727561 1 6 Zn 0.68503619 0.66126863 0.38831578 2 7 O 0.19921246 0.62961034 0.39484708 2 8 O 0.68809459 0.32892593 0.38843506 2 9 O 0.18603176 0.34341263 0.38744389 2 10 O 0.68764695 0.99406987 0.38793621 2 11 O 0.18503321 0.99358845 0.39066271 2 12 O 0.24454692 0.15563601 0.35592603 1 13 Zn 0.43622946 0.16838004 0.35411529 2 14 O 0.73813984 0.82718332 0.35574206 1 15 Zn 0.93692117 0.82220712 0.35399884 2 16 O 0.23666902 0.82728700 0.35888981 1 17 Zn 0.42855719 0.82718830 0.35274028 2 18 O 0.73605948 0.49530689 0.35576624 1 19 Zn 0.93474538 0.49957432 0.35158755 2 20 O 0.23612308 0.49955092 0.33951528 1 21 Zn 0.42749979 0.49372267 0.34911110 2 22 O 0.73511030 0.16182371 0.35570468 1 23 Zn 0.93298055 0.16108870 0.35069349 2 24 O 0.49398128 0.16155125 0.28689928 1 25 Zn 0.99273948 0.82748658 0.28662913 1 26 Zn 0.49372034 0.82893204 0.28676621 1 27 Zn 0.97536979 0.49597659 0.28343489 1 28 Zn 0.49544944 0.49468248 0.28377624 1 29 Zn 0.99429687 0.16184830 0.28398225 1 30 Zn 0.18769734 0.16451061 0.29021210 2 31 O 0.68642934 0.82944661 0.28902743 2 32 O 0.18602582 0.82688550 0.29182031 2 33 O 0.68841789 0.49539645 0.28847345 2 34 O 0.17135005 0.49767831 0.28021734 2 35 O 0.68659807 0.16066680 0.28856068 2 36 O 0.23696322 0.99474011 0.25408719 1 37 Zn 0.43298034 0.99503976 0.25324588 2 38 O 0.73483988 0.66315457 0.25229337 1 39 Zn 0.92998074 0.66747176 0.25205920 2 40 O 0.24111388 0.67132425 0.25138019 1 41 Zn 0.43450852 0.66325770 0.25270312 2 42 O 0.73452412 0.32710383 0.25233174 1 43 Zn 0.92952611 0.32553478 0.25187081 2 44 O 0.24337116 0.32640780 0.25143957 1 45 Zn 0.43565685 0.32706319 0.25250990 2 46 O 0.74158242 0.99487949 0.25235917 1 47 Zn 0.93637603 0.99309073 0.25300221 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27516854 0.46728184 0.42434516 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 38 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 0.6969 D Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4966 -92231.4597 -92231.4679 0.0196 -3.5360 Dipole moment in unit cell = -0.0000 -0.0000 -0.8972 D Electric field for dipole correction = 0.000000 0.000000 0.000432 Ry/Bohr/e siesta: 2 -92231.5839 -92231.4855 -92231.4936 0.0374 -3.5516 Dipole moment in unit cell = 0.0000 0.0000 0.5502 D Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e siesta: 3 -92231.4956 -92231.4634 -92231.4720 0.0176 -3.5322 Dipole moment in unit cell = 0.0000 0.0000 0.5343 D Electric field for dipole correction = -0.000000 -0.000000 -0.000258 Ry/Bohr/e siesta: 4 -92231.4956 -92231.4644 -92231.4726 0.0171 -3.5319 Dipole moment in unit cell = 0.0000 0.0000 0.5690 D Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e siesta: 5 -92231.4955 -92231.4872 -92231.4954 0.0043 -3.5371 Dipole moment in unit cell = 0.0000 0.0000 0.5270 D Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e siesta: 6 -92231.4955 -92231.4880 -92231.4962 0.0039 -3.5354 Dipole moment in unit cell = 0.0000 0.0000 0.5519 D Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e siesta: 7 -92231.4952 -92231.4937 -92231.5019 0.0007 -3.5325 Dipole moment in unit cell = 0.0000 0.0000 0.5578 D Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e siesta: 8 -92231.4952 -92231.4938 -92231.5020 0.0006 -3.5327 Dipole moment in unit cell = 0.0000 0.0000 0.5576 D Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e siesta: 9 -92231.4952 -92231.4949 -92231.5031 0.0002 -3.5333 Dipole moment in unit cell = 0.0000 0.0000 0.5565 D Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e siesta: E_KS(eV) = -92231.4950 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.002664 -4.224183 -1.229138 ---------------------------------------- Max 1.384944 Res 0.353754 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.188189 constrained Stress-tensor-Voigt (kbar): -20.20 -28.62 -12.72 -0.24 -0.70 1.22 (Free)E + p*V (eV/cell) -92192.5812 Target enthalpy (eV/cell) -92231.5032 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.225 0.501 0.202 1.975 1.979 1.976 1.976 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.162 0.212 2 11.243 0.460 0.222 1.977 1.978 1.973 1.974 1.970 0.008 0.005 0.003 0.005 0.008 0.237 0.189 0.235 3 11.199 0.478 0.203 1.977 1.978 1.974 1.982 1.973 0.008 0.005 0.002 0.003 0.009 0.236 0.156 0.216 4 11.315 0.530 0.193 1.977 1.977 1.977 1.976 1.968 0.008 0.006 0.004 0.007 0.008 0.220 0.220 0.246 5 11.212 0.466 0.211 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.175 0.221 6 11.223 0.470 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.233 0.177 0.228 13 11.215 0.413 0.203 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.234 0.224 15 11.212 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.215 17 11.244 0.425 0.209 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.225 0.239 0.230 19 11.215 0.377 0.223 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.215 0.382 0.266 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.007 0.005 0.214 0.214 0.237 23 11.204 0.372 0.223 1.983 1.973 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.005 0.241 0.242 0.211 25 11.210 0.403 0.205 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.212 0.398 0.212 1.981 1.974 1.978 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.225 27 11.216 0.398 0.210 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.230 28 11.190 0.377 0.220 1.982 1.973 1.977 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.218 29 11.213 0.384 0.222 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.233 30 11.209 0.392 0.216 1.980 1.975 1.978 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 37 11.235 0.446 0.183 1.984 1.975 1.976 1.981 1.976 0.004 0.007 0.007 0.005 0.006 0.225 0.232 0.228 39 11.206 0.393 0.210 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.204 0.387 0.216 1.982 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.234 0.228 43 11.202 0.389 0.211 1.984 1.974 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.224 45 11.198 0.383 0.216 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.232 0.226 47 11.208 0.409 0.200 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.230 0.223 49 11.175 0.346 0.233 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.169 0.333 0.240 1.980 1.975 1.976 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 51 11.174 0.335 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.169 0.332 0.241 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 53 11.173 0.331 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 54 11.176 0.340 0.237 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.230 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.229 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.778 1.884 -0.046 1.705 1.854 1.646 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.702 1.838 -0.025 1.742 1.714 1.665 -0.098 -0.089 -0.071 0.006 0.006 0.004 0.005 0.005 9 6.782 1.877 -0.044 1.698 1.856 1.667 -0.082 -0.134 -0.085 0.007 0.005 0.006 0.006 0.005 10 6.740 1.831 -0.028 1.762 1.741 1.683 -0.104 -0.093 -0.079 0.007 0.005 0.004 0.005 0.005 11 6.784 1.884 -0.047 1.702 1.863 1.651 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.887 -0.048 1.665 1.870 1.671 -0.080 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.797 1.873 -0.047 1.736 1.735 1.770 -0.098 -0.102 -0.103 0.008 0.006 0.005 0.008 0.006 16 6.795 1.875 -0.049 1.713 1.736 1.783 -0.089 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.811 1.871 -0.050 1.735 1.755 1.774 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.803 1.873 -0.049 1.723 1.725 1.800 -0.092 -0.099 -0.112 0.008 0.006 0.005 0.008 0.006 22 6.771 1.878 -0.051 1.754 1.718 1.739 -0.101 -0.099 -0.100 0.007 0.006 0.007 0.008 0.006 24 6.805 1.874 -0.049 1.711 1.737 1.800 -0.089 -0.100 -0.112 0.008 0.006 0.005 0.008 0.006 31 6.793 1.864 -0.043 1.763 1.721 1.763 -0.103 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.799 1.865 -0.044 1.766 1.736 1.750 -0.103 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.786 1.865 -0.042 1.766 1.703 1.766 -0.103 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.802 1.868 -0.046 1.760 1.739 1.757 -0.101 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 35 6.813 1.863 -0.045 1.779 1.715 1.776 -0.110 -0.091 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.802 1.865 -0.044 1.761 1.739 1.757 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.801 1.860 -0.041 1.755 1.742 1.760 -0.100 -0.102 -0.104 0.007 0.006 0.006 0.008 0.006 40 6.819 1.860 -0.044 1.753 1.749 1.781 -0.101 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.812 1.860 -0.043 1.756 1.755 1.761 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.820 1.860 -0.044 1.749 1.754 1.782 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 46 6.819 1.861 -0.045 1.759 1.760 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.814 1.861 -0.044 1.754 1.751 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.822 1.859 -0.044 1.765 1.743 1.780 -0.104 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.833 1.858 -0.046 1.770 1.752 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.771 1.755 1.781 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.757 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.768 1.754 1.778 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.781 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.672 1.347 0.012 0.226 0.371 0.302 0.048 0.015 0.041 0.059 0.059 0.067 0.050 0.075 mulliken: Qtot = 867.000 cgvc: Finished line minimization 15. Mean atomic displacement = 0.0147 * Maximum dynamic memory allocated = 891 MB siesta: ============================== Begin CG move = 38 ============================== outcoor: Atomic coordinates (fractional): 1.01412320 0.65944414 0.38006888 1 1 Zn 0.50569631 0.65920335 0.37724783 1 2 Zn 0.99712997 0.32867001 0.37684352 1 3 Zn 0.50318790 0.33951509 0.38695634 1 4 Zn 1.00475912 0.99511658 0.37709686 1 5 Zn 0.50700549 0.99595237 0.37711400 1 6 Zn 0.68477147 0.66120969 0.38793770 2 7 O 0.19897797 0.62937333 0.39414647 2 8 O 0.68727985 0.32903015 0.38818074 2 9 O 0.18621471 0.34462030 0.38738743 2 10 O 0.68765932 0.99391725 0.38761658 2 11 O 0.18581121 0.99480279 0.39042020 2 12 O 0.24484136 0.15617888 0.35601140 1 13 Zn 0.43647747 0.17019662 0.35454662 2 14 O 0.73758459 0.82734944 0.35572506 1 15 Zn 0.93667389 0.82205102 0.35388401 2 16 O 0.23682811 0.82674200 0.35910516 1 17 Zn 0.42822159 0.82791358 0.35303442 2 18 O 0.73651880 0.49499126 0.35572419 1 19 Zn 0.93502091 0.49929727 0.35145522 2 20 O 0.23608074 0.49802235 0.33907225 1 21 Zn 0.42647485 0.49404346 0.34891366 2 22 O 0.73538685 0.16202563 0.35560083 1 23 Zn 0.93334513 0.16122149 0.35075069 2 24 O 0.49407988 0.16130638 0.28698397 1 25 Zn 0.99269252 0.82745709 0.28657689 1 26 Zn 0.49363833 0.82918062 0.28662096 1 27 Zn 0.97522075 0.49580727 0.28330209 1 28 Zn 0.49583582 0.49467531 0.28384918 1 29 Zn 0.99390946 0.16197180 0.28419021 1 30 Zn 0.18746440 0.16515682 0.29037387 2 31 O 0.68599795 0.82933855 0.28879545 2 32 O 0.18570957 0.82655394 0.29195917 2 33 O 0.68829016 0.49540144 0.28821133 2 34 O 0.17056599 0.49734022 0.27985932 2 35 O 0.68611583 0.16048935 0.28835032 2 36 O 0.23567818 0.99499368 0.25459324 1 37 Zn 0.43211492 0.99480624 0.25358252 2 38 O 0.73537441 0.66312529 0.25218932 1 39 Zn 0.92980071 0.66744567 0.25195460 2 40 O 0.24163010 0.67126292 0.25141864 1 41 Zn 0.43455523 0.66361298 0.25300056 2 42 O 0.73502565 0.32698454 0.25225384 1 43 Zn 0.92962425 0.32529982 0.25185110 2 44 O 0.24363295 0.32644658 0.25143371 1 45 Zn 0.43581114 0.32703868 0.25272526 2 46 O 0.74206546 0.99494795 0.25228805 1 47 Zn 0.93666768 0.99361936 0.25302970 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27629156 0.46944335 0.42369207 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 39 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 0.1877 D Electric field for dipole correction = -0.000000 -0.000000 -0.000090 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5295 -92231.6965 -92231.7047 0.0294 -3.5205 Dipole moment in unit cell = 0.0000 0.0000 5.0751 D Electric field for dipole correction = -0.000000 -0.000000 -0.002446 Ry/Bohr/e siesta: 2 -92232.1399 -92231.3947 -92231.4030 0.1549 -3.8326 Dipole moment in unit cell = 0.0000 0.0000 0.6654 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: 3 -92231.5193 -92231.6758 -92231.6996 0.0259 -3.5294 Dipole moment in unit cell = 0.0000 0.0000 0.6420 D Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e siesta: 4 -92231.5192 -92231.6755 -92231.6836 0.0258 -3.5287 Dipole moment in unit cell = 0.0000 0.0000 0.5529 D Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e siesta: 5 -92231.5182 -92231.5722 -92231.5804 0.0094 -3.5203 Dipole moment in unit cell = 0.0000 0.0000 0.5818 D Electric field for dipole correction = -0.000000 -0.000000 -0.000280 Ry/Bohr/e siesta: 6 -92231.5184 -92231.5641 -92231.5722 0.0081 -3.5209 Dipole moment in unit cell = 0.0000 0.0000 0.5897 D Electric field for dipole correction = -0.000000 -0.000000 -0.000284 Ry/Bohr/e siesta: 7 -92231.5167 -92231.5236 -92231.5317 0.0023 -3.5268 Dipole moment in unit cell = 0.0000 0.0000 0.5971 D Electric field for dipole correction = -0.000000 -0.000000 -0.000288 Ry/Bohr/e siesta: 8 -92231.5167 -92231.5211 -92231.5292 0.0022 -3.5271 Dipole moment in unit cell = 0.0000 0.0000 0.5897 D Electric field for dipole correction = -0.000000 -0.000000 -0.000284 Ry/Bohr/e siesta: 9 -92231.5163 -92231.5159 -92231.5240 0.0006 -3.5265 Dipole moment in unit cell = 0.0000 0.0000 0.5872 D Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e siesta: 10 -92231.5163 -92231.5157 -92231.5239 0.0005 -3.5262 Dipole moment in unit cell = 0.0000 0.0000 0.5936 D Electric field for dipole correction = -0.000000 -0.000000 -0.000286 Ry/Bohr/e siesta: E_KS(eV) = -92231.5156 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.841565 -4.439015 -0.885758 ---------------------------------------- Max 1.385455 Res 0.353905 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.233246 constrained Stress-tensor-Voigt (kbar): -20.95 -28.99 -12.79 -0.27 -0.67 1.16 (Free)E + p*V (eV/cell) -92191.8471 Target enthalpy (eV/cell) -92231.5238 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.223 0.501 0.202 1.975 1.979 1.976 1.976 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.161 0.212 2 11.245 0.459 0.223 1.977 1.979 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.190 0.235 3 11.199 0.479 0.203 1.977 1.978 1.974 1.982 1.973 0.008 0.005 0.002 0.003 0.009 0.236 0.156 0.216 4 11.310 0.520 0.197 1.977 1.976 1.976 1.975 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.221 0.246 5 11.215 0.470 0.210 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.221 6 11.222 0.469 0.209 1.978 1.982 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.233 0.177 0.228 13 11.213 0.410 0.205 1.981 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.234 0.224 15 11.210 0.375 0.224 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.215 17 11.242 0.424 0.207 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.225 0.238 0.230 19 11.215 0.376 0.224 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.218 21 11.210 0.376 0.269 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.007 0.005 0.214 0.213 0.236 23 11.205 0.373 0.222 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.242 0.211 25 11.211 0.403 0.205 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.212 0.398 0.213 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.225 27 11.214 0.395 0.212 1.981 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.231 28 11.188 0.373 0.222 1.982 1.973 1.976 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.219 29 11.211 0.380 0.223 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.207 0.389 0.217 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 37 11.236 0.448 0.182 1.984 1.975 1.976 1.982 1.976 0.004 0.007 0.007 0.005 0.006 0.225 0.232 0.228 39 11.204 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.203 0.387 0.216 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.223 0.234 0.228 43 11.202 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.224 45 11.197 0.381 0.218 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.227 47 11.208 0.409 0.200 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.177 0.350 0.231 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.168 0.332 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 51 11.176 0.338 0.238 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 52 11.169 0.331 0.241 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 53 11.174 0.333 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 54 11.177 0.340 0.237 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.229 67 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.882 -0.046 1.706 1.856 1.647 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 8 6.707 1.837 -0.025 1.744 1.719 1.667 -0.099 -0.090 -0.071 0.007 0.006 0.004 0.005 0.005 9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.085 0.007 0.005 0.006 0.006 0.005 10 6.741 1.832 -0.028 1.764 1.740 1.683 -0.105 -0.093 -0.079 0.007 0.005 0.004 0.005 0.005 11 6.787 1.883 -0.047 1.702 1.865 1.654 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.006 12 6.776 1.887 -0.048 1.663 1.872 1.671 -0.080 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.734 1.738 1.771 -0.097 -0.102 -0.104 0.008 0.006 0.005 0.007 0.006 16 6.794 1.875 -0.049 1.713 1.735 1.784 -0.089 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.808 1.870 -0.049 1.732 1.757 1.772 -0.097 -0.105 -0.106 0.008 0.006 0.005 0.008 0.007 20 6.804 1.873 -0.049 1.725 1.724 1.801 -0.092 -0.099 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.772 1.878 -0.052 1.758 1.719 1.738 -0.102 -0.100 -0.100 0.007 0.006 0.007 0.008 0.006 24 6.806 1.874 -0.050 1.712 1.737 1.801 -0.089 -0.100 -0.113 0.008 0.006 0.005 0.008 0.006 31 6.794 1.864 -0.043 1.762 1.722 1.763 -0.103 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.798 1.864 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.786 1.865 -0.043 1.765 1.705 1.766 -0.103 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.760 1.741 1.755 -0.101 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 35 6.814 1.863 -0.045 1.780 1.717 1.775 -0.110 -0.092 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.803 1.865 -0.044 1.761 1.741 1.756 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.800 1.860 -0.041 1.753 1.742 1.760 -0.099 -0.102 -0.104 0.007 0.006 0.006 0.007 0.006 40 6.820 1.860 -0.044 1.753 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.813 1.860 -0.043 1.756 1.757 1.761 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.822 1.860 -0.044 1.750 1.755 1.782 -0.100 -0.105 -0.110 0.008 0.006 0.006 0.008 0.006 46 6.819 1.861 -0.045 1.759 1.760 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 48 6.815 1.862 -0.044 1.755 1.751 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.758 1.778 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.768 1.755 1.777 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.671 1.339 0.012 0.226 0.372 0.305 0.048 0.015 0.043 0.059 0.059 0.067 0.050 0.075 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 892 MB siesta: ============================== Begin CG move = 39 ============================== outcoor: Atomic coordinates (fractional): 1.01338420 0.65926811 0.38010936 1 1 Zn 0.50721279 0.65865546 0.37728180 1 2 Zn 0.99769780 0.32917475 0.37715811 1 3 Zn 0.50313652 0.34160415 0.38644459 1 4 Zn 1.00400588 0.99473290 0.37676268 1 5 Zn 0.50753245 0.99726170 0.37685544 1 6 Zn 0.68434793 0.66111537 0.38733276 2 7 O 0.19860278 0.62899411 0.39302549 2 8 O 0.68597626 0.32919689 0.38777384 2 9 O 0.18650742 0.34655258 0.38729709 2 10 O 0.68767910 0.99367306 0.38710516 2 11 O 0.18705600 0.99674574 0.39003218 2 12 O 0.24531246 0.15704746 0.35614798 1 13 Zn 0.43687430 0.17310315 0.35523675 2 14 O 0.73669619 0.82761522 0.35569787 1 15 Zn 0.93627825 0.82180126 0.35370029 2 16 O 0.23708266 0.82587001 0.35944972 1 17 Zn 0.42768463 0.82907404 0.35350503 2 18 O 0.73725371 0.49448624 0.35565690 1 19 Zn 0.93546177 0.49885400 0.35124349 2 20 O 0.23601300 0.49557663 0.33836339 1 21 Zn 0.42483495 0.49455672 0.34859774 2 22 O 0.73582932 0.16234871 0.35543468 1 23 Zn 0.93392847 0.16143395 0.35084220 2 24 O 0.49423764 0.16091461 0.28711948 1 25 Zn 0.99261738 0.82740991 0.28649330 1 26 Zn 0.49350710 0.82957835 0.28638857 1 27 Zn 0.97498229 0.49553636 0.28308961 1 28 Zn 0.49645404 0.49466383 0.28396589 1 29 Zn 0.99328961 0.16216939 0.28452294 1 30 Zn 0.18709168 0.16619075 0.29063271 2 31 O 0.68530773 0.82916564 0.28842428 2 32 O 0.18520357 0.82602343 0.29218135 2 33 O 0.68808579 0.49540941 0.28779193 2 34 O 0.16931148 0.49679928 0.27928647 2 35 O 0.68534425 0.16020544 0.28801376 2 36 O 0.23362210 0.99539940 0.25540291 1 37 Zn 0.43073025 0.99443262 0.25412115 2 38 O 0.73622967 0.66307845 0.25202283 1 39 Zn 0.92951266 0.66740392 0.25178723 2 40 O 0.24245606 0.67116480 0.25148016 1 41 Zn 0.43462996 0.66418144 0.25347647 2 42 O 0.73582809 0.32679368 0.25212922 1 43 Zn 0.92978128 0.32492389 0.25181956 2 44 O 0.24405181 0.32650862 0.25142434 1 45 Zn 0.43605801 0.32699946 0.25306984 2 46 O 0.74283833 0.99505750 0.25217427 1 47 Zn 0.93713431 0.99446518 0.25307368 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27808839 0.47290175 0.42264714 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 40 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 0.0910 D Electric field for dipole correction = -0.000000 -0.000000 -0.000044 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4876 -92231.7601 -92231.7682 0.0348 -3.5110 Dipole moment in unit cell = 0.0000 0.0000 6.8865 D Electric field for dipole correction = -0.000000 -0.000000 -0.003319 Ry/Bohr/e siesta: 2 -92233.0912 -92231.2235 -92231.2318 0.3985 -3.7725 Dipole moment in unit cell = 0.0000 0.0000 0.4787 D Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e siesta: 3 -92231.4707 -92231.7382 -92231.7871 0.0299 -3.5142 Dipole moment in unit cell = 0.0000 0.0000 0.6941 D Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e siesta: 4 -92231.4667 -92231.7226 -92231.7307 0.0284 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 0.8346 D Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e siesta: 5 -92231.4625 -92231.6682 -92231.6762 0.0229 -3.5213 Dipole moment in unit cell = 0.0000 0.0000 0.6435 D Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e siesta: 6 -92231.4649 -92231.5296 -92231.5376 0.0091 -3.5086 Dipole moment in unit cell = 0.0000 0.0000 0.3961 D Electric field for dipole correction = -0.000000 -0.000000 -0.000191 Ry/Bohr/e siesta: 7 -92231.4642 -92231.4936 -92231.5017 0.0083 -3.5064 Dipole moment in unit cell = 0.0000 0.0000 0.6482 D Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e siesta: 8 -92231.4604 -92231.4629 -92231.4711 0.0034 -3.5172 Dipole moment in unit cell = 0.0000 0.0000 0.6205 D Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e siesta: 9 -92231.4603 -92231.4632 -92231.4712 0.0033 -3.5164 Dipole moment in unit cell = 0.0000 0.0000 0.6374 D Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e siesta: 10 -92231.4595 -92231.4566 -92231.4646 0.0009 -3.5163 Dipole moment in unit cell = 0.0000 0.0000 0.6474 D Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e siesta: 11 -92231.4595 -92231.4566 -92231.4647 0.0008 -3.5165 Dipole moment in unit cell = 0.0000 0.0000 0.6464 D Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e siesta: 12 -92231.4594 -92231.4573 -92231.4653 0.0005 -3.5154 Dipole moment in unit cell = 0.0000 0.0000 0.6541 D Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e siesta: E_KS(eV) = -92231.4578 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.778036 -4.464024 -0.304243 ---------------------------------------- Max 1.385963 Res 0.369996 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.822411 constrained Stress-tensor-Voigt (kbar): -22.06 -29.65 -12.87 -0.30 -0.61 1.09 (Free)E + p*V (eV/cell) -92190.6204 Target enthalpy (eV/cell) -92231.4659 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.222 0.502 0.202 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.238 0.161 0.212 2 11.249 0.459 0.225 1.977 1.979 1.972 1.974 1.968 0.009 0.005 0.003 0.005 0.008 0.237 0.193 0.235 3 11.200 0.481 0.202 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.003 0.009 0.235 0.156 0.216 4 11.302 0.506 0.203 1.977 1.976 1.976 1.975 1.967 0.008 0.006 0.004 0.007 0.007 0.223 0.222 0.245 5 11.219 0.476 0.207 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.173 0.222 6 11.221 0.467 0.210 1.978 1.982 1.970 1.982 1.970 0.008 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.210 0.405 0.207 1.981 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.234 0.224 15 11.206 0.371 0.226 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.240 0.242 0.214 17 11.238 0.423 0.205 1.981 1.976 1.976 1.983 1.972 0.004 0.006 0.007 0.005 0.006 0.225 0.237 0.230 19 11.216 0.376 0.224 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.219 21 11.203 0.366 0.275 1.985 1.977 1.963 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.212 0.235 23 11.205 0.375 0.221 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.241 0.211 25 11.212 0.403 0.206 1.982 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.226 0.229 26 11.213 0.398 0.213 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.226 27 11.212 0.390 0.214 1.981 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.231 28 11.185 0.368 0.225 1.982 1.973 1.976 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.235 0.223 0.219 29 11.208 0.375 0.226 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.236 0.226 0.234 30 11.205 0.384 0.220 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 37 11.237 0.451 0.181 1.984 1.975 1.976 1.982 1.975 0.004 0.007 0.007 0.005 0.006 0.225 0.232 0.227 39 11.200 0.383 0.214 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.225 41 11.203 0.387 0.216 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.223 0.234 0.228 43 11.200 0.384 0.214 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.224 45 11.196 0.378 0.220 1.981 1.977 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.223 0.233 0.227 47 11.208 0.408 0.201 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.180 0.356 0.227 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.227 0.223 50 11.168 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.178 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 52 11.168 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 53 11.175 0.336 0.239 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 54 11.177 0.340 0.237 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 61 11.157 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.229 67 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.211 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.788 1.880 -0.046 1.709 1.860 1.649 -0.085 -0.137 -0.074 0.007 0.006 0.006 0.007 0.006 8 6.714 1.834 -0.026 1.748 1.726 1.670 -0.101 -0.091 -0.072 0.007 0.005 0.004 0.005 0.005 9 6.788 1.874 -0.044 1.698 1.859 1.674 -0.082 -0.135 -0.085 0.007 0.005 0.006 0.006 0.005 10 6.742 1.832 -0.029 1.767 1.739 1.683 -0.105 -0.092 -0.079 0.007 0.005 0.004 0.005 0.005 11 6.792 1.882 -0.047 1.702 1.868 1.658 -0.083 -0.140 -0.080 0.007 0.006 0.006 0.006 0.006 12 6.774 1.885 -0.047 1.659 1.876 1.671 -0.078 -0.141 -0.081 0.007 0.006 0.006 0.006 0.005 14 6.799 1.872 -0.047 1.731 1.742 1.772 -0.096 -0.103 -0.104 0.008 0.006 0.005 0.007 0.006 16 6.794 1.876 -0.049 1.712 1.734 1.785 -0.088 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.804 1.870 -0.048 1.727 1.759 1.767 -0.096 -0.105 -0.104 0.008 0.006 0.005 0.008 0.007 20 6.805 1.874 -0.050 1.727 1.723 1.802 -0.093 -0.099 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.774 1.878 -0.053 1.762 1.721 1.735 -0.104 -0.100 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.808 1.874 -0.050 1.713 1.737 1.802 -0.089 -0.100 -0.113 0.008 0.007 0.005 0.008 0.006 31 6.795 1.864 -0.043 1.761 1.724 1.765 -0.103 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.798 1.864 -0.043 1.766 1.738 1.748 -0.102 -0.104 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.787 1.865 -0.043 1.764 1.708 1.765 -0.103 -0.100 -0.101 0.007 0.005 0.006 0.008 0.005 34 6.803 1.867 -0.045 1.761 1.743 1.753 -0.101 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 35 6.816 1.863 -0.046 1.781 1.721 1.773 -0.111 -0.092 -0.108 0.008 0.006 0.006 0.008 0.006 36 6.803 1.864 -0.044 1.763 1.743 1.753 -0.102 -0.106 -0.101 0.007 0.006 0.006 0.008 0.005 38 6.798 1.860 -0.041 1.751 1.742 1.760 -0.098 -0.102 -0.104 0.007 0.006 0.006 0.007 0.006 40 6.822 1.860 -0.045 1.754 1.752 1.781 -0.102 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.814 1.860 -0.044 1.757 1.759 1.760 -0.101 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 44 6.824 1.860 -0.045 1.751 1.756 1.783 -0.101 -0.105 -0.110 0.008 0.007 0.006 0.008 0.006 46 6.818 1.861 -0.044 1.758 1.761 1.761 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 48 6.815 1.862 -0.045 1.755 1.751 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.818 1.859 -0.043 1.762 1.742 1.778 -0.103 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.754 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.754 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.758 1.777 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.768 1.756 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.860 -0.048 1.766 1.777 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.668 1.325 0.013 0.225 0.374 0.308 0.049 0.016 0.045 0.060 0.059 0.066 0.051 0.076 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 893 MB siesta: ============================== Begin CG move = 40 ============================== outcoor: Atomic coordinates (fractional): 1.01411578 0.65944237 0.38006929 1 1 Zn 0.50571154 0.65919784 0.37724817 1 2 Zn 0.99713567 0.32867508 0.37684668 1 3 Zn 0.50318738 0.33953606 0.38695120 1 4 Zn 1.00475156 0.99511273 0.37709351 1 5 Zn 0.50701078 0.99596552 0.37711141 1 6 Zn 0.68476722 0.66120874 0.38793162 2 7 O 0.19897420 0.62936952 0.39413521 2 8 O 0.68726676 0.32903182 0.38817666 2 9 O 0.18621765 0.34463970 0.38738652 2 10 O 0.68765952 0.99391480 0.38761144 2 11 O 0.18582371 0.99482230 0.39041630 2 12 O 0.24484609 0.15618760 0.35601277 1 13 Zn 0.43648146 0.17022581 0.35455355 2 14 O 0.73757567 0.82735211 0.35572479 1 15 Zn 0.93666992 0.82204851 0.35388217 2 16 O 0.23683066 0.82673325 0.35910862 1 17 Zn 0.42821620 0.82792524 0.35303914 2 18 O 0.73652618 0.49498619 0.35572351 1 19 Zn 0.93502534 0.49929282 0.35145309 2 20 O 0.23608006 0.49799779 0.33906513 1 21 Zn 0.42645838 0.49404861 0.34891048 2 22 O 0.73539129 0.16202888 0.35559916 1 23 Zn 0.93335099 0.16122362 0.35075160 2 24 O 0.49408146 0.16130245 0.28698533 1 25 Zn 0.99269176 0.82745662 0.28657605 1 26 Zn 0.49363701 0.82918462 0.28661863 1 27 Zn 0.97521835 0.49580455 0.28329996 1 28 Zn 0.49584203 0.49467519 0.28385036 1 29 Zn 0.99390324 0.16197378 0.28419355 1 30 Zn 0.18746065 0.16516720 0.29037647 2 31 O 0.68599102 0.82933681 0.28879172 2 32 O 0.18570449 0.82654861 0.29196140 2 33 O 0.68828811 0.49540152 0.28820712 2 34 O 0.17055339 0.49733479 0.27985356 2 35 O 0.68610809 0.16048650 0.28834695 2 36 O 0.23565753 0.99499776 0.25460137 1 37 Zn 0.43210102 0.99480249 0.25358793 2 38 O 0.73538300 0.66312482 0.25218765 1 39 Zn 0.92979782 0.66744525 0.25195292 2 40 O 0.24163840 0.67126194 0.25141926 1 41 Zn 0.43455598 0.66361869 0.25300534 2 42 O 0.73503370 0.32698263 0.25225259 1 43 Zn 0.92962583 0.32529605 0.25185078 2 44 O 0.24363715 0.32644720 0.25143362 1 45 Zn 0.43581362 0.32703829 0.25272872 2 46 O 0.74207322 0.99494905 0.25228691 1 47 Zn 0.93667236 0.99362786 0.25303014 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27630960 0.46947807 0.42368158 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 41 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 1.3151 D Electric field for dipole correction = -0.000000 -0.000000 -0.000634 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5511 -92231.1951 -92231.2031 0.0384 -3.5564 Dipole moment in unit cell = -0.0000 -0.0000 -6.3911 D Electric field for dipole correction = 0.000000 0.000000 0.003080 Ry/Bohr/e siesta: 2 -92233.4098 -92231.2437 -92231.2517 0.5082 -3.8034 Dipole moment in unit cell = 0.0000 0.0000 0.7265 D Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e siesta: 3 -92231.5262 -92231.2231 -92231.2468 0.0346 -3.5293 Dipole moment in unit cell = 0.0000 0.0000 0.4930 D Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e siesta: 4 -92231.5236 -92231.2361 -92231.2442 0.0328 -3.5228 Dipole moment in unit cell = 0.0000 0.0000 0.6886 D Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e siesta: 5 -92231.5228 -92231.2476 -92231.2558 0.0318 -3.5288 Dipole moment in unit cell = 0.0000 0.0000 0.6313 D Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e siesta: 6 -92231.5223 -92231.4281 -92231.4362 0.0097 -3.5338 Dipole moment in unit cell = 0.0000 0.0000 0.5216 D Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e siesta: 7 -92231.5188 -92231.4674 -92231.4756 0.0054 -3.5269 Dipole moment in unit cell = 0.0000 0.0000 0.6002 D Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e siesta: 8 -92231.5175 -92231.4991 -92231.5073 0.0035 -3.5247 Dipole moment in unit cell = 0.0000 0.0000 0.5785 D Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e siesta: 9 -92231.5169 -92231.5015 -92231.5096 0.0028 -3.5241 Dipole moment in unit cell = 0.0000 0.0000 0.6039 D Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e siesta: 10 -92231.5163 -92231.5109 -92231.5190 0.0010 -3.5253 Dipole moment in unit cell = 0.0000 0.0000 0.5836 D Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e siesta: 11 -92231.5163 -92231.5131 -92231.5213 0.0005 -3.5256 Dipole moment in unit cell = 0.0000 0.0000 0.5924 D Electric field for dipole correction = -0.000000 -0.000000 -0.000286 Ry/Bohr/e siesta: 12 -92231.5163 -92231.5139 -92231.5221 0.0005 -3.5261 Dipole moment in unit cell = 0.0000 0.0000 0.5946 D Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e siesta: E_KS(eV) = -92231.5150 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.834310 -4.436377 -0.883620 ---------------------------------------- Max 1.385529 Res 0.354009 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.241429 constrained Stress-tensor-Voigt (kbar): -20.97 -28.99 -12.79 -0.27 -0.67 1.16 (Free)E + p*V (eV/cell) -92191.8337 Target enthalpy (eV/cell) -92231.5232 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.224 0.502 0.202 1.975 1.979 1.976 1.976 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.161 0.212 2 11.245 0.459 0.223 1.977 1.979 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.191 0.235 3 11.199 0.479 0.203 1.977 1.978 1.974 1.982 1.973 0.008 0.005 0.002 0.003 0.009 0.236 0.156 0.216 4 11.310 0.520 0.197 1.977 1.976 1.976 1.975 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.221 0.246 5 11.215 0.470 0.210 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.221 6 11.222 0.469 0.209 1.978 1.982 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.233 0.177 0.228 13 11.213 0.410 0.205 1.981 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.234 0.224 15 11.210 0.375 0.224 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.215 17 11.242 0.424 0.207 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.225 0.238 0.230 19 11.216 0.376 0.224 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.218 21 11.210 0.376 0.269 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.213 0.236 23 11.205 0.373 0.222 1.983 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.242 0.211 25 11.211 0.403 0.205 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.212 0.399 0.213 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.225 27 11.214 0.395 0.212 1.981 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.231 28 11.188 0.373 0.222 1.982 1.973 1.976 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.219 29 11.211 0.380 0.223 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.207 0.389 0.218 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 37 11.236 0.448 0.182 1.984 1.975 1.976 1.982 1.976 0.004 0.007 0.007 0.005 0.006 0.225 0.232 0.228 39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.203 0.387 0.216 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.223 0.234 0.228 43 11.202 0.387 0.212 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.224 45 11.197 0.381 0.218 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.227 47 11.208 0.409 0.200 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.177 0.350 0.231 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.227 0.223 50 11.168 0.332 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 51 11.176 0.338 0.238 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 52 11.169 0.331 0.241 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 53 11.174 0.333 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 54 11.177 0.340 0.237 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 11.156 0.311 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.229 67 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.883 -0.046 1.706 1.857 1.647 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 8 6.707 1.837 -0.025 1.744 1.719 1.667 -0.099 -0.090 -0.071 0.007 0.006 0.004 0.005 0.005 9 6.785 1.876 -0.044 1.698 1.858 1.670 -0.082 -0.134 -0.085 0.007 0.005 0.006 0.006 0.005 10 6.741 1.832 -0.028 1.764 1.740 1.683 -0.105 -0.093 -0.079 0.007 0.005 0.004 0.005 0.005 11 6.787 1.883 -0.047 1.702 1.865 1.654 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.006 12 6.776 1.887 -0.047 1.663 1.872 1.671 -0.079 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.734 1.738 1.771 -0.097 -0.102 -0.104 0.008 0.006 0.005 0.007 0.006 16 6.794 1.875 -0.049 1.713 1.735 1.784 -0.089 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.808 1.870 -0.049 1.732 1.756 1.771 -0.097 -0.105 -0.106 0.008 0.006 0.005 0.008 0.007 20 6.804 1.873 -0.049 1.725 1.724 1.801 -0.092 -0.099 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.772 1.878 -0.052 1.758 1.719 1.738 -0.102 -0.100 -0.100 0.007 0.006 0.007 0.008 0.006 24 6.806 1.874 -0.050 1.712 1.737 1.801 -0.089 -0.100 -0.113 0.008 0.006 0.005 0.008 0.006 31 6.794 1.864 -0.043 1.762 1.722 1.763 -0.103 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.798 1.864 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.786 1.865 -0.043 1.765 1.705 1.766 -0.103 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.802 1.868 -0.046 1.760 1.741 1.755 -0.101 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 35 6.814 1.863 -0.045 1.780 1.718 1.775 -0.110 -0.092 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.803 1.865 -0.044 1.761 1.741 1.755 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.800 1.860 -0.041 1.753 1.742 1.760 -0.099 -0.102 -0.104 0.007 0.006 0.006 0.007 0.006 40 6.820 1.860 -0.044 1.753 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.813 1.860 -0.043 1.756 1.757 1.761 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.822 1.860 -0.044 1.750 1.755 1.782 -0.100 -0.105 -0.110 0.008 0.006 0.006 0.008 0.006 46 6.819 1.861 -0.045 1.759 1.760 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 48 6.815 1.862 -0.044 1.755 1.751 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.859 -0.044 1.763 1.743 1.779 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.834 1.858 -0.045 1.770 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.758 1.778 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.830 1.858 -0.045 1.768 1.755 1.777 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.671 1.339 0.012 0.226 0.372 0.305 0.048 0.015 0.043 0.059 0.059 0.067 0.050 0.075 mulliken: Qtot = 867.000 cgvc: Finished line minimization 16. Mean atomic displacement = 0.0149 * Maximum dynamic memory allocated = 894 MB siesta: ============================== Begin CG move = 41 ============================== outcoor: Atomic coordinates (fractional): 1.01382163 0.65949087 0.38008318 1 1 Zn 0.50453374 0.65932042 0.37710109 1 2 Zn 0.99737903 0.32874143 0.37689454 1 3 Zn 0.50308834 0.33929696 0.38695858 1 4 Zn 1.00538431 0.99482100 0.37696990 1 5 Zn 0.50645163 0.99646410 0.37687269 1 6 Zn 0.68525795 0.66093080 0.38771467 2 7 O 0.19908033 0.62934696 0.39338687 2 8 O 0.68700195 0.32916726 0.38799413 2 9 O 0.18604977 0.34577118 0.38731634 2 10 O 0.68783547 0.99425978 0.38750824 2 11 O 0.18557178 0.99571678 0.39024905 2 12 O 0.24503436 0.15767883 0.35618564 1 13 Zn 0.43631109 0.17174834 0.35475755 2 14 O 0.73705160 0.82731306 0.35564888 1 15 Zn 0.93656014 0.82176958 0.35362832 2 16 O 0.23720959 0.82688251 0.35922414 1 17 Zn 0.42805643 0.82821164 0.35305660 2 18 O 0.73654768 0.49493757 0.35547036 1 19 Zn 0.93519297 0.49910325 0.35126466 2 20 O 0.23531930 0.49536339 0.33848831 1 21 Zn 0.42579957 0.49484426 0.34860249 2 22 O 0.73498991 0.16224929 0.35544024 1 23 Zn 0.93356104 0.16170763 0.35085437 2 24 O 0.49370010 0.16133905 0.28701091 1 25 Zn 0.99248801 0.82734747 0.28661308 1 26 Zn 0.49365564 0.82955928 0.28643212 1 27 Zn 0.97453235 0.49583265 0.28316952 1 28 Zn 0.49592675 0.49459477 0.28386153 1 29 Zn 0.99388899 0.16228126 0.28453245 1 30 Zn 0.18707589 0.16600055 0.29042919 2 31 O 0.68602069 0.82943894 0.28866702 2 32 O 0.18558156 0.82605382 0.29233810 2 33 O 0.68842307 0.49529355 0.28807669 2 34 O 0.17061968 0.49745369 0.27945526 2 35 O 0.68609643 0.16024968 0.28822328 2 36 O 0.23572328 0.99512017 0.25499333 1 37 Zn 0.43060605 0.99539073 0.25379013 2 38 O 0.73569359 0.66321649 0.25215134 1 39 Zn 0.92964303 0.66703296 0.25185034 2 40 O 0.24242968 0.67107932 0.25149622 1 41 Zn 0.43449955 0.66337989 0.25309961 2 42 O 0.73549737 0.32690760 0.25215980 1 43 Zn 0.92957942 0.32528638 0.25178963 2 44 O 0.24387439 0.32600075 0.25143370 1 45 Zn 0.43568425 0.32694129 0.25285158 2 46 O 0.74275771 0.99480818 0.25226211 1 47 Zn 0.93694172 0.99401102 0.25297833 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27752139 0.47190674 0.42286189 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 42 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 0.3700 D Electric field for dipole correction = -0.000000 -0.000000 -0.000178 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5382 -92231.6585 -92231.6666 0.0324 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 3.3931 D Electric field for dipole correction = -0.000000 -0.000000 -0.001635 Ry/Bohr/e siesta: 2 -92231.7898 -92231.4782 -92231.4865 0.0787 -3.7197 Dipole moment in unit cell = 0.0000 0.0000 0.8857 D Electric field for dipole correction = -0.000000 -0.000000 -0.000427 Ry/Bohr/e siesta: 3 -92231.5340 -92231.6336 -92231.6427 0.0265 -3.5314 Dipole moment in unit cell = 0.0000 0.0000 0.8942 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: 4 -92231.5341 -92231.6333 -92231.6414 0.0265 -3.5318 Dipole moment in unit cell = 0.0000 0.0000 0.7619 D Electric field for dipole correction = -0.000000 -0.000000 -0.000367 Ry/Bohr/e siesta: 5 -92231.5335 -92231.5583 -92231.5664 0.0135 -3.5229 Dipole moment in unit cell = 0.0000 0.0000 0.5470 D Electric field for dipole correction = -0.000000 -0.000000 -0.000264 Ry/Bohr/e siesta: 6 -92231.5334 -92231.5508 -92231.5589 0.0105 -3.5160 Dipole moment in unit cell = 0.0000 0.0000 0.6594 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 7 -92231.5313 -92231.5374 -92231.5455 0.0068 -3.5228 Dipole moment in unit cell = 0.0000 0.0000 0.6264 D Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e siesta: 8 -92231.5309 -92231.5303 -92231.5385 0.0015 -3.5244 Dipole moment in unit cell = 0.0000 0.0000 0.6125 D Electric field for dipole correction = -0.000000 -0.000000 -0.000295 Ry/Bohr/e siesta: 9 -92231.5305 -92231.5289 -92231.5370 0.0007 -3.5217 Dipole moment in unit cell = 0.0000 0.0000 0.6180 D Electric field for dipole correction = -0.000000 -0.000000 -0.000298 Ry/Bohr/e siesta: 10 -92231.5305 -92231.5290 -92231.5371 0.0007 -3.5218 Dipole moment in unit cell = 0.0000 0.0000 0.6212 D Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e siesta: 11 -92231.5305 -92231.5295 -92231.5376 0.0003 -3.5223 Dipole moment in unit cell = 0.0000 0.0000 0.6215 D Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e siesta: E_KS(eV) = -92231.5295 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.090258 -4.310404 -0.349386 ---------------------------------------- Max 1.386773 Res 0.354501 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.210486 constrained Stress-tensor-Voigt (kbar): -21.15 -29.22 -13.13 -0.35 -0.65 1.15 (Free)E + p*V (eV/cell) -92191.3811 Target enthalpy (eV/cell) -92231.5376 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.222 0.502 0.201 1.975 1.979 1.976 1.976 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.161 0.211 2 11.247 0.462 0.222 1.976 1.978 1.973 1.974 1.970 0.008 0.005 0.003 0.005 0.008 0.237 0.190 0.236 3 11.198 0.477 0.204 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.156 0.216 4 11.310 0.519 0.198 1.977 1.976 1.976 1.975 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.222 0.246 5 11.216 0.470 0.210 1.979 1.981 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.221 6 11.225 0.472 0.208 1.978 1.982 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.233 0.176 0.229 13 11.213 0.409 0.205 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.234 0.224 15 11.211 0.376 0.223 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.241 0.242 0.214 17 11.237 0.420 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.229 19 11.215 0.376 0.224 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.218 21 11.207 0.371 0.272 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.212 0.236 23 11.205 0.374 0.223 1.983 1.973 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.242 0.211 25 11.212 0.403 0.206 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.226 0.229 26 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.226 27 11.215 0.397 0.211 1.981 1.975 1.978 1.981 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.231 28 11.187 0.371 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.236 0.223 0.219 29 11.209 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.207 0.388 0.218 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 37 11.236 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.228 39 11.202 0.387 0.213 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.225 41 11.202 0.385 0.217 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.223 0.234 0.228 43 11.201 0.385 0.213 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.224 45 11.196 0.376 0.221 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.227 47 11.208 0.408 0.201 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.178 0.353 0.229 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.226 0.223 50 11.168 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.177 0.339 0.238 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 52 11.168 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 53 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 54 11.176 0.339 0.238 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 11.157 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.229 67 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.883 -0.046 1.704 1.857 1.648 -0.083 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.711 1.834 -0.025 1.746 1.725 1.667 -0.100 -0.091 -0.072 0.007 0.006 0.004 0.005 0.005 9 6.785 1.876 -0.044 1.698 1.857 1.671 -0.082 -0.134 -0.085 0.007 0.005 0.006 0.006 0.005 10 6.743 1.832 -0.029 1.765 1.740 1.686 -0.105 -0.093 -0.080 0.007 0.005 0.004 0.005 0.005 11 6.785 1.884 -0.047 1.701 1.864 1.653 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.886 -0.047 1.664 1.875 1.670 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.799 1.872 -0.048 1.733 1.740 1.771 -0.097 -0.103 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.794 1.875 -0.049 1.713 1.733 1.785 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.809 1.870 -0.049 1.731 1.758 1.773 -0.096 -0.105 -0.106 0.008 0.006 0.005 0.008 0.007 20 6.804 1.873 -0.049 1.726 1.722 1.801 -0.093 -0.099 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.771 1.879 -0.052 1.758 1.718 1.737 -0.103 -0.100 -0.100 0.007 0.006 0.007 0.008 0.006 24 6.806 1.874 -0.050 1.712 1.736 1.802 -0.089 -0.100 -0.113 0.008 0.006 0.005 0.008 0.006 31 6.795 1.864 -0.043 1.762 1.724 1.764 -0.104 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.798 1.865 -0.044 1.766 1.738 1.748 -0.102 -0.104 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.786 1.865 -0.042 1.766 1.705 1.765 -0.104 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.761 1.741 1.756 -0.102 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.815 1.863 -0.046 1.780 1.717 1.777 -0.111 -0.091 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.802 1.864 -0.044 1.762 1.741 1.754 -0.102 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 38 6.801 1.860 -0.041 1.754 1.744 1.758 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 40 6.822 1.860 -0.044 1.754 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.814 1.860 -0.044 1.757 1.759 1.760 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.823 1.860 -0.045 1.751 1.755 1.782 -0.101 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.819 1.861 -0.045 1.759 1.761 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 48 6.814 1.862 -0.044 1.755 1.751 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.758 1.778 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.755 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.668 1.327 0.013 0.226 0.373 0.307 0.049 0.016 0.045 0.060 0.060 0.067 0.051 0.076 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 896 MB siesta: ============================== Begin CG move = 42 ============================== outcoor: Atomic coordinates (fractional): 1.01387631 0.65948185 0.38008059 1 1 Zn 0.50475270 0.65929763 0.37712843 1 2 Zn 0.99733379 0.32872910 0.37688564 1 3 Zn 0.50310675 0.33934141 0.38695720 1 4 Zn 1.00526668 0.99487523 0.37699288 1 5 Zn 0.50655558 0.99637141 0.37691707 1 6 Zn 0.68516672 0.66098247 0.38775500 2 7 O 0.19906060 0.62935115 0.39352599 2 8 O 0.68705118 0.32914208 0.38802806 2 9 O 0.18608098 0.34556083 0.38732938 2 10 O 0.68780276 0.99419564 0.38752743 2 11 O 0.18561861 0.99555049 0.39028014 2 12 O 0.24499936 0.15740160 0.35615351 1 13 Zn 0.43634276 0.17146529 0.35471963 2 14 O 0.73714902 0.82732032 0.35566299 1 15 Zn 0.93658055 0.82182143 0.35367551 2 16 O 0.23713915 0.82685476 0.35920266 1 17 Zn 0.42808613 0.82815839 0.35305335 2 18 O 0.73654368 0.49494661 0.35551743 1 19 Zn 0.93516181 0.49913849 0.35129969 2 20 O 0.23546073 0.49585314 0.33859554 1 21 Zn 0.42592204 0.49469634 0.34865975 2 22 O 0.73506453 0.16220832 0.35546979 1 23 Zn 0.93352199 0.16161765 0.35083526 2 24 O 0.49377100 0.16133225 0.28700616 1 25 Zn 0.99252589 0.82736776 0.28660619 1 26 Zn 0.49365218 0.82948963 0.28646679 1 27 Zn 0.97465989 0.49582743 0.28319377 1 28 Zn 0.49591100 0.49460972 0.28385946 1 29 Zn 0.99389164 0.16222410 0.28446945 1 30 Zn 0.18714742 0.16584562 0.29041939 2 31 O 0.68601518 0.82941995 0.28869021 2 32 O 0.18560441 0.82614580 0.29226807 2 33 O 0.68839798 0.49531362 0.28810094 2 34 O 0.17060735 0.49743158 0.27952931 2 35 O 0.68609859 0.16029371 0.28824627 2 36 O 0.23571106 0.99509741 0.25492046 1 37 Zn 0.43088397 0.99528138 0.25375254 2 38 O 0.73563585 0.66319945 0.25215809 1 39 Zn 0.92967180 0.66710961 0.25186941 2 40 O 0.24228258 0.67111327 0.25148191 1 41 Zn 0.43451004 0.66342428 0.25308208 2 42 O 0.73541117 0.32692154 0.25217705 1 43 Zn 0.92958804 0.32528818 0.25180100 2 44 O 0.24383029 0.32608375 0.25143368 1 45 Zn 0.43570830 0.32695932 0.25282874 2 46 O 0.74263046 0.99483437 0.25226672 1 47 Zn 0.93689164 0.99393979 0.25298796 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27729611 0.47145524 0.42301427 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 43 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 0.6695 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5314 -92231.5046 -92231.5128 0.0203 -3.5244 Dipole moment in unit cell = 0.0000 0.0000 0.0368 D Electric field for dipole correction = -0.000000 -0.000000 -0.000018 Ry/Bohr/e siesta: 2 -92231.5460 -92231.5300 -92231.5381 0.0185 -3.5145 Dipole moment in unit cell = 0.0000 0.0000 0.6002 D Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e siesta: 3 -92231.5313 -92231.5080 -92231.5164 0.0178 -3.5223 Dipole moment in unit cell = 0.0000 0.0000 0.5828 D Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e siesta: 4 -92231.5314 -92231.5107 -92231.5188 0.0158 -3.5219 Dipole moment in unit cell = 0.0000 0.0000 0.6232 D Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e siesta: 5 -92231.5311 -92231.5259 -92231.5341 0.0038 -3.5235 Dipole moment in unit cell = 0.0000 0.0000 0.5991 D Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e siesta: 6 -92231.5312 -92231.5300 -92231.5382 0.0008 -3.5221 Dipole moment in unit cell = 0.0000 0.0000 0.6166 D Electric field for dipole correction = -0.000000 -0.000000 -0.000297 Ry/Bohr/e siesta: 7 -92231.5311 -92231.5304 -92231.5386 0.0004 -3.5226 Dipole moment in unit cell = 0.0000 0.0000 0.6155 D Electric field for dipole correction = -0.000000 -0.000000 -0.000297 Ry/Bohr/e siesta: E_KS(eV) = -92231.5310 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.038900 -4.348283 -0.467962 ---------------------------------------- Max 1.386729 Res 0.353852 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.194110 constrained Stress-tensor-Voigt (kbar): -21.11 -29.17 -13.08 -0.34 -0.66 1.15 (Free)E + p*V (eV/cell) -92191.4655 Target enthalpy (eV/cell) -92231.5392 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.222 0.502 0.201 1.975 1.979 1.976 1.976 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.161 0.211 2 11.247 0.461 0.222 1.977 1.978 1.973 1.974 1.970 0.008 0.005 0.003 0.005 0.008 0.237 0.190 0.235 3 11.198 0.477 0.203 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.003 0.009 0.236 0.156 0.216 4 11.310 0.520 0.198 1.977 1.976 1.976 1.975 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.222 0.246 5 11.216 0.470 0.210 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.221 6 11.224 0.471 0.209 1.978 1.982 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.233 0.176 0.228 13 11.213 0.409 0.205 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.234 0.224 15 11.211 0.376 0.223 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.241 0.242 0.215 17 11.238 0.421 0.207 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.229 19 11.215 0.376 0.224 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.218 21 11.207 0.372 0.272 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.213 0.212 0.236 23 11.205 0.374 0.223 1.983 1.973 1.978 1.983 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.242 0.211 25 11.212 0.403 0.205 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.213 0.399 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.225 27 11.215 0.396 0.211 1.981 1.975 1.978 1.981 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.231 28 11.187 0.372 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.219 29 11.209 0.378 0.225 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.207 0.388 0.218 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 37 11.236 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.228 39 11.203 0.387 0.212 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.225 41 11.202 0.386 0.217 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.223 0.234 0.228 43 11.201 0.386 0.213 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.224 45 11.196 0.377 0.220 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.227 47 11.208 0.408 0.201 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.178 0.353 0.229 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.168 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.176 0.339 0.238 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 52 11.168 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 53 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 54 11.177 0.339 0.238 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 11.157 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.229 67 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.482 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.211 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.883 -0.046 1.704 1.857 1.648 -0.083 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.710 1.835 -0.025 1.745 1.724 1.667 -0.100 -0.090 -0.072 0.007 0.006 0.004 0.005 0.005 9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.085 0.007 0.005 0.006 0.006 0.005 10 6.743 1.832 -0.029 1.765 1.740 1.686 -0.105 -0.093 -0.080 0.007 0.005 0.004 0.005 0.005 11 6.785 1.884 -0.047 1.701 1.864 1.653 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.886 -0.047 1.664 1.875 1.670 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.799 1.872 -0.048 1.733 1.740 1.771 -0.097 -0.103 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.794 1.875 -0.049 1.713 1.733 1.785 -0.089 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.809 1.870 -0.049 1.731 1.758 1.772 -0.097 -0.105 -0.106 0.008 0.006 0.005 0.008 0.007 20 6.804 1.873 -0.049 1.726 1.723 1.801 -0.093 -0.099 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.772 1.879 -0.052 1.758 1.718 1.737 -0.103 -0.100 -0.100 0.007 0.006 0.007 0.008 0.006 24 6.806 1.874 -0.050 1.712 1.736 1.801 -0.089 -0.100 -0.113 0.008 0.006 0.005 0.008 0.006 31 6.795 1.864 -0.043 1.762 1.723 1.764 -0.104 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 32 6.798 1.865 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.786 1.865 -0.042 1.766 1.705 1.766 -0.103 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.761 1.741 1.756 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.815 1.863 -0.046 1.780 1.717 1.776 -0.111 -0.091 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.802 1.864 -0.044 1.762 1.741 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.800 1.860 -0.041 1.754 1.744 1.758 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 40 6.821 1.860 -0.044 1.754 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.814 1.860 -0.044 1.757 1.759 1.760 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.823 1.860 -0.045 1.751 1.755 1.782 -0.101 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.819 1.861 -0.045 1.759 1.761 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 48 6.814 1.862 -0.044 1.755 1.751 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.819 1.859 -0.044 1.762 1.743 1.778 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.758 1.778 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.755 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.860 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.874 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.669 1.329 0.013 0.226 0.373 0.306 0.049 0.016 0.045 0.060 0.060 0.067 0.051 0.076 mulliken: Qtot = 867.000 cgvc: Finished line minimization 17. Mean atomic displacement = 0.0121 * Maximum dynamic memory allocated = 897 MB siesta: ============================== Begin CG move = 43 ============================== outcoor: Atomic coordinates (fractional): 1.01387338 0.65946437 0.37996830 1 1 Zn 0.50496456 0.65960446 0.37712865 1 2 Zn 0.99702009 0.32882861 0.37680155 1 3 Zn 0.50297614 0.33921626 0.38728364 1 4 Zn 1.00501690 0.99486023 0.37691368 1 5 Zn 0.50647791 0.99653325 0.37689845 1 6 Zn 0.68445827 0.66069375 0.38767952 2 7 O 0.19934538 0.62995737 0.39302656 2 8 O 0.68748501 0.32935737 0.38794939 2 9 O 0.18599154 0.34615899 0.38733405 2 10 O 0.68723926 0.99469595 0.38757449 2 11 O 0.18549041 0.99579951 0.39027374 2 12 O 0.24451513 0.15997251 0.35617847 1 13 Zn 0.43590620 0.17132992 0.35455378 2 14 O 0.73696770 0.82728875 0.35563323 1 15 Zn 0.93657979 0.82187167 0.35346350 2 16 O 0.23702573 0.82750176 0.35914933 1 17 Zn 0.42838454 0.82835487 0.35275641 2 18 O 0.73620131 0.49509176 0.35537979 1 19 Zn 0.93522894 0.49913271 0.35115651 2 20 O 0.23500565 0.49373171 0.33846759 1 21 Zn 0.42572095 0.49488803 0.34847735 2 22 O 0.73505998 0.16218296 0.35543553 1 23 Zn 0.93328700 0.16161909 0.35099761 2 24 O 0.49372941 0.16167082 0.28701304 1 25 Zn 0.99235469 0.82720857 0.28656622 1 26 Zn 0.49367053 0.82958210 0.28651792 1 27 Zn 0.97491227 0.49586909 0.28322810 1 28 Zn 0.49585640 0.49451269 0.28378926 1 29 Zn 0.99387273 0.16234246 0.28484722 1 30 Zn 0.18697896 0.16645009 0.29051251 2 31 O 0.68622311 0.82966222 0.28866839 2 32 O 0.18565664 0.82579627 0.29257064 2 33 O 0.68868481 0.49516017 0.28805046 2 34 O 0.17068296 0.49767380 0.27908657 2 35 O 0.68618902 0.16016369 0.28820495 2 36 O 0.23593624 0.99478897 0.25481801 1 37 Zn 0.43001812 0.99596214 0.25372738 2 38 O 0.73503767 0.66330119 0.25218412 1 39 Zn 0.92968012 0.66704004 0.25184213 2 40 O 0.24284685 0.67138023 0.25148384 1 41 Zn 0.43484773 0.66310394 0.25292051 2 42 O 0.73495465 0.32683646 0.25215425 1 43 Zn 0.92960000 0.32516290 0.25176770 2 44 O 0.24355556 0.32572624 0.25128493 1 45 Zn 0.43558790 0.32689555 0.25275193 2 46 O 0.74337875 0.99476531 0.25225681 1 47 Zn 0.93730857 0.99398583 0.25299683 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27856723 0.47345854 0.42234730 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 44 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 0.5982 D Electric field for dipole correction = -0.000000 -0.000000 -0.000288 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5450 -92231.5630 -92231.5712 0.0250 -3.5178 Dipole moment in unit cell = 0.0000 0.0000 1.1524 D Electric field for dipole correction = -0.000000 -0.000000 -0.000555 Ry/Bohr/e siesta: 2 -92231.5597 -92231.5342 -92231.5423 0.0432 -3.5365 Dipole moment in unit cell = 0.0000 0.0000 0.7817 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: 3 -92231.5422 -92231.5549 -92231.5629 0.0160 -3.5226 Dipole moment in unit cell = 0.0000 0.0000 0.6391 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 4 -92231.5416 -92231.5517 -92231.5597 0.0124 -3.5179 Dipole moment in unit cell = 0.0000 0.0000 0.6232 D Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e siesta: 5 -92231.5422 -92231.5471 -92231.5552 0.0078 -3.5171 Dipole moment in unit cell = 0.0000 0.0000 0.6490 D Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e siesta: 6 -92231.5416 -92231.5414 -92231.5495 0.0015 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 0.6598 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 7 -92231.5416 -92231.5414 -92231.5495 0.0015 -3.5195 Dipole moment in unit cell = 0.0000 0.0000 0.6513 D Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e siesta: 8 -92231.5413 -92231.5405 -92231.5486 0.0006 -3.5190 Dipole moment in unit cell = 0.0000 0.0000 0.6479 D Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e siesta: 9 -92231.5413 -92231.5406 -92231.5487 0.0005 -3.5189 Dipole moment in unit cell = 0.0000 0.0000 0.6535 D Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e siesta: E_KS(eV) = -92231.5409 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.380027 -4.240664 -0.180459 ---------------------------------------- Max 1.387230 Res 0.353163 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.177557 constrained Stress-tensor-Voigt (kbar): -21.04 -29.01 -13.36 -0.32 -0.58 1.18 (Free)E + p*V (eV/cell) -92191.4447 Target enthalpy (eV/cell) -92231.5490 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.222 0.503 0.201 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.211 2 11.247 0.459 0.224 1.977 1.978 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.191 0.235 3 11.198 0.477 0.204 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.236 0.156 0.215 4 11.317 0.528 0.194 1.977 1.976 1.977 1.976 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.222 0.247 5 11.217 0.471 0.210 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.175 0.222 6 11.224 0.470 0.209 1.979 1.982 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.213 0.409 0.204 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.234 0.224 15 11.212 0.379 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.241 0.241 0.214 17 11.234 0.417 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.229 19 11.214 0.374 0.224 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.218 21 11.207 0.371 0.273 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.212 0.236 23 11.205 0.372 0.223 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.242 0.242 0.211 25 11.211 0.402 0.206 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.212 0.398 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.226 27 11.216 0.398 0.210 1.981 1.975 1.978 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.230 28 11.187 0.371 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.219 29 11.209 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.208 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 37 11.236 0.450 0.181 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.228 39 11.203 0.388 0.212 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.202 0.385 0.217 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.224 0.234 0.227 43 11.201 0.385 0.213 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.224 45 11.195 0.375 0.222 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.227 47 11.207 0.408 0.201 1.983 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.178 0.353 0.229 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.175 0.337 0.239 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.168 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.174 0.333 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 54 11.176 0.339 0.238 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 61 11.157 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.229 0.229 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.882 -0.046 1.705 1.856 1.648 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 8 6.712 1.833 -0.025 1.746 1.727 1.667 -0.101 -0.091 -0.072 0.007 0.006 0.004 0.005 0.005 9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.745 1.832 -0.030 1.764 1.739 1.690 -0.105 -0.093 -0.081 0.008 0.005 0.004 0.006 0.005 11 6.786 1.884 -0.047 1.701 1.864 1.653 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.775 1.886 -0.047 1.662 1.876 1.668 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.735 1.738 1.771 -0.097 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.794 1.875 -0.049 1.714 1.733 1.785 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.809 1.870 -0.049 1.732 1.755 1.775 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.804 1.874 -0.049 1.725 1.722 1.802 -0.092 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.769 1.879 -0.052 1.759 1.717 1.734 -0.103 -0.099 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.808 1.874 -0.050 1.712 1.738 1.802 -0.089 -0.100 -0.113 0.009 0.007 0.005 0.008 0.006 31 6.794 1.864 -0.043 1.763 1.722 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.799 1.865 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.786 1.865 -0.042 1.767 1.703 1.766 -0.104 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.804 1.868 -0.046 1.760 1.741 1.757 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.814 1.863 -0.046 1.779 1.717 1.776 -0.110 -0.091 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.802 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.800 1.860 -0.041 1.755 1.745 1.756 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 40 6.821 1.860 -0.044 1.753 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.815 1.860 -0.044 1.757 1.759 1.761 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.821 1.860 -0.044 1.751 1.752 1.782 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.759 1.761 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.814 1.862 -0.044 1.756 1.750 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.819 1.858 -0.044 1.762 1.743 1.779 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.771 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.769 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.758 1.778 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.668 1.320 0.013 0.226 0.371 0.308 0.050 0.018 0.047 0.061 0.060 0.067 0.052 0.076 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 898 MB siesta: ============================== Begin CG move = 44 ============================== outcoor: Atomic coordinates (fractional): 1.01387389 0.65946743 0.37998793 1 1 Zn 0.50492752 0.65955083 0.37712862 1 2 Zn 0.99707492 0.32881122 0.37681625 1 3 Zn 0.50299897 0.33923814 0.38722658 1 4 Zn 1.00506057 0.99486285 0.37692753 1 5 Zn 0.50649148 0.99650496 0.37690170 1 6 Zn 0.68458211 0.66074422 0.38769272 2 7 O 0.19929560 0.62985139 0.39311386 2 8 O 0.68740917 0.32931973 0.38796314 2 9 O 0.18600717 0.34605443 0.38733323 2 10 O 0.68733776 0.99460849 0.38756626 2 11 O 0.18551282 0.99575598 0.39027486 2 12 O 0.24459978 0.15952309 0.35617410 1 13 Zn 0.43598252 0.17135358 0.35458278 2 14 O 0.73699940 0.82729427 0.35563843 1 15 Zn 0.93657992 0.82186289 0.35350056 2 16 O 0.23704556 0.82738866 0.35915865 1 17 Zn 0.42833238 0.82832052 0.35280832 2 18 O 0.73626116 0.49506639 0.35540385 1 19 Zn 0.93521721 0.49913372 0.35118154 2 20 O 0.23508521 0.49410255 0.33848995 1 21 Zn 0.42575610 0.49485452 0.34850924 2 22 O 0.73506078 0.16218739 0.35544152 1 23 Zn 0.93332808 0.16161884 0.35096923 2 24 O 0.49373668 0.16161163 0.28701183 1 25 Zn 0.99238461 0.82723640 0.28657321 1 26 Zn 0.49366732 0.82956594 0.28650898 1 27 Zn 0.97486815 0.49586181 0.28322210 1 28 Zn 0.49586594 0.49452965 0.28380153 1 29 Zn 0.99387603 0.16232176 0.28478118 1 30 Zn 0.18700841 0.16634442 0.29049623 2 31 O 0.68618676 0.82961987 0.28867220 2 32 O 0.18564751 0.82585737 0.29251775 2 33 O 0.68863467 0.49518699 0.28805929 2 34 O 0.17066974 0.49763145 0.27916396 2 35 O 0.68617321 0.16018642 0.28821217 2 36 O 0.23589687 0.99484289 0.25483592 1 37 Zn 0.43016948 0.99584314 0.25373178 2 38 O 0.73514223 0.66328341 0.25217957 1 39 Zn 0.92967866 0.66705220 0.25184690 2 40 O 0.24274821 0.67133357 0.25148351 1 41 Zn 0.43478870 0.66315994 0.25294875 2 42 O 0.73503445 0.32685134 0.25215823 1 43 Zn 0.92959791 0.32518480 0.25177352 2 44 O 0.24360358 0.32578874 0.25131094 1 45 Zn 0.43560895 0.32690670 0.25276536 2 46 O 0.74324794 0.99477738 0.25225854 1 47 Zn 0.93723569 0.99397778 0.25299528 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27834503 0.47310834 0.42246389 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 45 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 0.6609 D Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5418 -92231.5364 -92231.5445 0.0205 -3.5201 Dipole moment in unit cell = 0.0000 0.0000 0.5125 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: 2 -92231.5429 -92231.5417 -92231.5498 0.0082 -3.5156 Dipole moment in unit cell = 0.0000 0.0000 0.5568 D Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e siesta: 3 -92231.5423 -92231.5406 -92231.5487 0.0050 -3.5168 Dipole moment in unit cell = 0.0000 0.0000 0.6416 D Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e siesta: 4 -92231.5418 -92231.5413 -92231.5495 0.0035 -3.5195 Dipole moment in unit cell = 0.0000 0.0000 0.6545 D Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e siesta: 5 -92231.5417 -92231.5413 -92231.5494 0.0029 -3.5199 Dipole moment in unit cell = 0.0000 0.0000 0.6460 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 6 -92231.5417 -92231.5416 -92231.5497 0.0004 -3.5197 Dipole moment in unit cell = 0.0000 0.0000 0.6461 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: E_KS(eV) = -92231.5416 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.335050 -4.230560 -0.214242 ---------------------------------------- Max 1.387230 Res 0.352914 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.135870 constrained Stress-tensor-Voigt (kbar): -21.05 -29.03 -13.32 -0.32 -0.58 1.17 (Free)E + p*V (eV/cell) -92191.4473 Target enthalpy (eV/cell) -92231.5497 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.222 0.503 0.201 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.211 2 11.247 0.460 0.223 1.977 1.978 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.191 0.235 3 11.198 0.477 0.204 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.236 0.156 0.215 4 11.316 0.527 0.195 1.977 1.976 1.977 1.976 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.222 0.246 5 11.217 0.471 0.210 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.175 0.222 6 11.224 0.470 0.209 1.978 1.982 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.213 0.409 0.205 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.234 0.224 15 11.212 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.214 17 11.235 0.418 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.229 19 11.214 0.375 0.224 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.218 21 11.207 0.371 0.273 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.213 0.212 0.236 23 11.205 0.373 0.223 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.242 0.242 0.211 25 11.211 0.402 0.206 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.212 0.398 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.226 27 11.216 0.398 0.210 1.981 1.975 1.978 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.230 28 11.187 0.371 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.219 29 11.209 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.208 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.226 37 11.236 0.450 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.228 39 11.203 0.388 0.212 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.202 0.385 0.217 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.224 0.234 0.227 43 11.201 0.385 0.213 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.224 45 11.195 0.375 0.221 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.227 47 11.208 0.408 0.201 1.983 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.178 0.353 0.229 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.167 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.176 0.337 0.239 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.168 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.174 0.333 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 54 11.176 0.339 0.238 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 11.157 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.154 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.229 0.229 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.883 -0.046 1.705 1.857 1.648 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.711 1.834 -0.025 1.746 1.726 1.667 -0.100 -0.091 -0.072 0.007 0.006 0.004 0.005 0.005 9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.744 1.832 -0.030 1.764 1.740 1.689 -0.105 -0.093 -0.081 0.007 0.005 0.004 0.006 0.005 11 6.786 1.884 -0.047 1.701 1.864 1.653 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.775 1.886 -0.047 1.662 1.876 1.668 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.735 1.738 1.771 -0.097 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.794 1.875 -0.049 1.713 1.733 1.785 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.809 1.870 -0.049 1.732 1.756 1.774 -0.097 -0.105 -0.106 0.008 0.006 0.005 0.008 0.007 20 6.804 1.874 -0.049 1.725 1.722 1.802 -0.092 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.769 1.879 -0.052 1.759 1.717 1.735 -0.103 -0.099 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.808 1.874 -0.050 1.712 1.738 1.802 -0.089 -0.100 -0.113 0.009 0.007 0.005 0.008 0.006 31 6.794 1.864 -0.043 1.763 1.723 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.799 1.865 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.786 1.865 -0.042 1.767 1.704 1.766 -0.104 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.804 1.868 -0.046 1.760 1.741 1.757 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.814 1.863 -0.046 1.779 1.717 1.776 -0.110 -0.091 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.802 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.800 1.860 -0.041 1.755 1.745 1.756 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 40 6.821 1.860 -0.044 1.753 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.815 1.860 -0.044 1.757 1.759 1.761 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.821 1.860 -0.044 1.751 1.753 1.782 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.759 1.761 1.762 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.814 1.862 -0.044 1.756 1.751 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.819 1.858 -0.044 1.762 1.743 1.779 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.771 1.753 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.769 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.754 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.758 1.778 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.668 1.322 0.013 0.226 0.371 0.308 0.050 0.017 0.047 0.061 0.060 0.067 0.051 0.076 mulliken: Qtot = 867.000 cgvc: Finished line minimization 18. Mean atomic displacement = 0.0100 * Maximum dynamic memory allocated = 899 MB siesta: ============================== Begin CG move = 45 ============================== outcoor: Atomic coordinates (fractional): 1.01406319 0.65951910 0.37983923 1 1 Zn 0.50443863 0.65981184 0.37709122 1 2 Zn 0.99640998 0.32902197 0.37682865 1 3 Zn 0.50319812 0.33931798 0.38730662 1 4 Zn 1.00518968 0.99476775 0.37703414 1 5 Zn 0.50608738 0.99640805 0.37696873 1 6 Zn 0.68439788 0.66094154 0.38776088 2 7 O 0.19970288 0.63065476 0.39283801 2 8 O 0.68763217 0.32944723 0.38797353 2 9 O 0.18580438 0.34632758 0.38749108 2 10 O 0.68695776 0.99442099 0.38767506 2 11 O 0.18547856 0.99665522 0.39022150 2 12 O 0.24413320 0.16144935 0.35624562 1 13 Zn 0.43576580 0.17079415 0.35433446 2 14 O 0.73709200 0.82763423 0.35576587 1 15 Zn 0.93636188 0.82199103 0.35341963 2 16 O 0.23710000 0.82799658 0.35904204 1 17 Zn 0.42878445 0.82834560 0.35247995 2 18 O 0.73606392 0.49505711 0.35543930 1 19 Zn 0.93506902 0.49939777 0.35113615 2 20 O 0.23525485 0.49441467 0.33817814 1 21 Zn 0.42586337 0.49441510 0.34856106 2 22 O 0.73507839 0.16222450 0.35548969 1 23 Zn 0.93275396 0.16136343 0.35116138 2 24 O 0.49395907 0.16170958 0.28700021 1 25 Zn 0.99254714 0.82709623 0.28647100 1 26 Zn 0.49357463 0.82968502 0.28642424 1 27 Zn 0.97519626 0.49578952 0.28312812 1 28 Zn 0.49583700 0.49437932 0.28371606 1 29 Zn 0.99367663 0.16233373 0.28525471 1 30 Zn 0.18699336 0.16642838 0.29053012 2 31 O 0.68625289 0.82989100 0.28873945 2 32 O 0.18567549 0.82585178 0.29247574 2 33 O 0.68867500 0.49518539 0.28806297 2 34 O 0.17104799 0.49771891 0.27915943 2 35 O 0.68621860 0.16003419 0.28823644 2 36 O 0.23526724 0.99479307 0.25473428 1 37 Zn 0.43042591 0.99574452 0.25360225 2 38 O 0.73525514 0.66327374 0.25218537 1 39 Zn 0.92938301 0.66717081 0.25187336 2 40 O 0.24303544 0.67185982 0.25144320 1 41 Zn 0.43551406 0.66337523 0.25273247 2 42 O 0.73510086 0.32676823 0.25217387 1 43 Zn 0.92951264 0.32490732 0.25187854 2 44 O 0.24340625 0.32571900 0.25117884 1 45 Zn 0.43550766 0.32697734 0.25258044 2 46 O 0.74376510 0.99499733 0.25226979 1 47 Zn 0.93788921 0.99409235 0.25310016 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27986920 0.47478229 0.42204735 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 46 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 0.5767 D Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5500 -92231.5209 -92231.5290 0.0270 -3.5203 Dipole moment in unit cell = 0.0000 0.0000 1.2612 D Electric field for dipole correction = -0.000000 -0.000000 -0.000608 Ry/Bohr/e siesta: 2 -92231.5651 -92231.5423 -92231.5504 0.0278 -3.5370 Dipole moment in unit cell = 0.0000 0.0000 0.8680 D Electric field for dipole correction = -0.000000 -0.000000 -0.000418 Ry/Bohr/e siesta: 3 -92231.5496 -92231.5326 -92231.5406 0.0144 -3.5251 Dipole moment in unit cell = 0.0000 0.0000 0.6437 D Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e siesta: 4 -92231.5483 -92231.5376 -92231.5457 0.0096 -3.5171 Dipole moment in unit cell = 0.0000 0.0000 0.6458 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 5 -92231.5491 -92231.5428 -92231.5509 0.0076 -3.5157 Dipole moment in unit cell = 0.0000 0.0000 0.6498 D Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e siesta: 6 -92231.5481 -92231.5462 -92231.5543 0.0014 -3.5209 Dipole moment in unit cell = 0.0000 0.0000 0.6562 D Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e siesta: 7 -92231.5481 -92231.5463 -92231.5544 0.0014 -3.5212 Dipole moment in unit cell = 0.0000 0.0000 0.6454 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 8 -92231.5480 -92231.5470 -92231.5551 0.0004 -3.5194 Dipole moment in unit cell = 0.0000 0.0000 0.6382 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: E_KS(eV) = -92231.5472 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.498578 -4.536633 0.134887 ---------------------------------------- Max 1.386031 Res 0.352954 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.172258 constrained Stress-tensor-Voigt (kbar): -20.85 -28.88 -13.48 -0.23 -0.55 1.12 (Free)E + p*V (eV/cell) -92191.5734 Target enthalpy (eV/cell) -92231.5553 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.223 0.503 0.201 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.211 2 11.248 0.460 0.223 1.977 1.978 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.192 0.236 3 11.199 0.479 0.203 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.236 0.156 0.215 4 11.318 0.529 0.194 1.977 1.976 1.977 1.976 1.967 0.008 0.006 0.004 0.007 0.008 0.220 0.222 0.246 5 11.217 0.471 0.210 1.979 1.981 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.175 0.222 6 11.222 0.469 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.213 0.408 0.204 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.234 0.224 15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.214 17 11.235 0.419 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.228 19 11.214 0.375 0.224 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.207 0.371 0.274 1.985 1.977 1.961 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.211 0.236 23 11.204 0.372 0.223 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.242 0.211 25 11.210 0.402 0.205 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.211 0.396 0.214 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.225 27 11.214 0.395 0.211 1.981 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.231 28 11.188 0.373 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.218 29 11.210 0.379 0.224 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.208 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.224 0.227 37 11.237 0.451 0.181 1.984 1.975 1.976 1.982 1.975 0.004 0.007 0.007 0.005 0.006 0.225 0.232 0.228 39 11.202 0.388 0.212 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.224 41 11.203 0.386 0.217 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.223 0.234 0.228 43 11.201 0.386 0.213 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.224 45 11.194 0.374 0.222 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.227 47 11.209 0.409 0.200 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.178 0.352 0.230 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.168 0.332 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 52 11.168 0.331 0.241 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.173 0.331 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 54 11.176 0.339 0.238 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.229 67 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.883 -0.046 1.705 1.856 1.647 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.712 1.833 -0.025 1.746 1.727 1.668 -0.100 -0.091 -0.072 0.007 0.006 0.004 0.005 0.005 9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.740 1.831 -0.029 1.760 1.739 1.689 -0.104 -0.093 -0.081 0.007 0.005 0.004 0.006 0.005 11 6.786 1.884 -0.047 1.701 1.865 1.653 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.774 1.886 -0.047 1.662 1.876 1.667 -0.080 -0.141 -0.078 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.735 1.737 1.771 -0.097 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.794 1.875 -0.049 1.714 1.733 1.784 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.871 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.803 1.874 -0.049 1.724 1.722 1.801 -0.092 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.769 1.879 -0.052 1.758 1.717 1.734 -0.103 -0.099 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.809 1.874 -0.050 1.713 1.739 1.802 -0.090 -0.100 -0.113 0.009 0.007 0.005 0.008 0.007 31 6.794 1.864 -0.043 1.763 1.722 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.798 1.864 -0.043 1.765 1.737 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.787 1.865 -0.043 1.767 1.704 1.767 -0.104 -0.099 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.815 1.864 -0.046 1.781 1.716 1.776 -0.111 -0.091 -0.109 0.008 0.007 0.006 0.008 0.006 36 6.802 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.800 1.860 -0.041 1.754 1.744 1.756 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 40 6.821 1.860 -0.044 1.754 1.752 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.815 1.860 -0.044 1.757 1.758 1.761 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.820 1.860 -0.044 1.751 1.752 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.760 1.760 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.814 1.862 -0.044 1.756 1.750 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.858 -0.044 1.763 1.742 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.771 1.758 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.670 1.318 0.013 0.226 0.371 0.309 0.050 0.018 0.048 0.062 0.060 0.067 0.052 0.076 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 900 MB siesta: ============================== Begin CG move = 46 ============================== outcoor: Atomic coordinates (fractional): 1.01402858 0.65950965 0.37986642 1 1 Zn 0.50452803 0.65976411 0.37709806 1 2 Zn 0.99653157 0.32898343 0.37682638 1 3 Zn 0.50316171 0.33930338 0.38729199 1 4 Zn 1.00516607 0.99478514 0.37701464 1 5 Zn 0.50616128 0.99642577 0.37695648 1 6 Zn 0.68443157 0.66090546 0.38774841 2 7 O 0.19962841 0.63050786 0.39288845 2 8 O 0.68759139 0.32942392 0.38797163 2 9 O 0.18584146 0.34627763 0.38746222 2 10 O 0.68702725 0.99445528 0.38765516 2 11 O 0.18548482 0.99649079 0.39023126 2 12 O 0.24421852 0.16109712 0.35623254 1 13 Zn 0.43580543 0.17089645 0.35437986 2 14 O 0.73707507 0.82757206 0.35574257 1 15 Zn 0.93640175 0.82196760 0.35343443 2 16 O 0.23709004 0.82788542 0.35906336 1 17 Zn 0.42870178 0.82834101 0.35253999 2 18 O 0.73609999 0.49505881 0.35543282 1 19 Zn 0.93509611 0.49934949 0.35114445 2 20 O 0.23522383 0.49435760 0.33823515 1 21 Zn 0.42584376 0.49449545 0.34855159 2 22 O 0.73507517 0.16221771 0.35548088 1 23 Zn 0.93285894 0.16141013 0.35112625 2 24 O 0.49391840 0.16169167 0.28700233 1 25 Zn 0.99251742 0.82712186 0.28648969 1 26 Zn 0.49359158 0.82966324 0.28643974 1 27 Zn 0.97513627 0.49580274 0.28314531 1 28 Zn 0.49584230 0.49440681 0.28373168 1 29 Zn 0.99371310 0.16233154 0.28516812 1 30 Zn 0.18699612 0.16641303 0.29052393 2 31 O 0.68624079 0.82984142 0.28872715 2 32 O 0.18567038 0.82585280 0.29248342 2 33 O 0.68866762 0.49518568 0.28806230 2 34 O 0.17097883 0.49770291 0.27916026 2 35 O 0.68621030 0.16006202 0.28823200 2 36 O 0.23538237 0.99480218 0.25475287 1 37 Zn 0.43037902 0.99576256 0.25362593 2 38 O 0.73523449 0.66327551 0.25218431 1 39 Zn 0.92943707 0.66714912 0.25186852 2 40 O 0.24298292 0.67176359 0.25145057 1 41 Zn 0.43538142 0.66333586 0.25277202 2 42 O 0.73508872 0.32678343 0.25217101 1 43 Zn 0.92952824 0.32495806 0.25185934 2 44 O 0.24344233 0.32573175 0.25120300 1 45 Zn 0.43552618 0.32696442 0.25261426 2 46 O 0.74367053 0.99495711 0.25226774 1 47 Zn 0.93776971 0.99407140 0.25308098 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.27959050 0.47447620 0.42212352 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 47 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 0.6536 D Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5484 -92231.5518 -92231.5599 0.0164 -3.5192 Dipole moment in unit cell = 0.0000 0.0000 0.5873 D Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e siesta: 2 -92231.5488 -92231.5482 -92231.5563 0.0050 -3.5206 Dipole moment in unit cell = 0.0000 0.0000 0.6131 D Electric field for dipole correction = -0.000000 -0.000000 -0.000295 Ry/Bohr/e siesta: 3 -92231.5485 -92231.5495 -92231.5576 0.0053 -3.5202 Dipole moment in unit cell = 0.0000 0.0000 0.6506 D Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e siesta: 4 -92231.5483 -92231.5486 -92231.5567 0.0019 -3.5209 Dipole moment in unit cell = 0.0000 0.0000 0.6525 D Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e siesta: 5 -92231.5483 -92231.5485 -92231.5566 0.0013 -3.5204 Dipole moment in unit cell = 0.0000 0.0000 0.6460 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 6 -92231.5483 -92231.5483 -92231.5564 0.0004 -3.5193 Dipole moment in unit cell = 0.0000 0.0000 0.6492 D Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e siesta: E_KS(eV) = -92231.5482 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.485773 -4.465490 0.102480 ---------------------------------------- Max 1.386040 Res 0.352636 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.145584 constrained Stress-tensor-Voigt (kbar): -20.87 -28.89 -13.45 -0.24 -0.56 1.13 (Free)E + p*V (eV/cell) -92191.5735 Target enthalpy (eV/cell) -92231.5563 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.223 0.503 0.201 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.211 2 11.248 0.460 0.223 1.977 1.978 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.192 0.236 3 11.199 0.479 0.203 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.236 0.156 0.215 4 11.318 0.529 0.194 1.977 1.976 1.977 1.976 1.967 0.008 0.006 0.004 0.007 0.008 0.220 0.222 0.246 5 11.217 0.471 0.210 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.175 0.222 6 11.223 0.470 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.213 0.408 0.204 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.234 0.224 15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.214 17 11.235 0.419 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.229 19 11.214 0.375 0.224 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.207 0.371 0.274 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.211 0.236 23 11.204 0.372 0.223 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.242 0.211 25 11.210 0.402 0.205 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.211 0.396 0.214 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.225 27 11.214 0.395 0.211 1.981 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.231 28 11.188 0.373 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.218 29 11.210 0.378 0.224 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.208 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.237 0.224 0.226 37 11.237 0.451 0.181 1.984 1.975 1.976 1.982 1.975 0.004 0.007 0.007 0.005 0.006 0.225 0.232 0.228 39 11.202 0.388 0.212 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.224 41 11.203 0.386 0.217 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.223 0.234 0.228 43 11.201 0.386 0.213 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.224 45 11.195 0.374 0.222 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.227 47 11.208 0.409 0.200 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.178 0.352 0.229 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.168 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 52 11.168 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.173 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 54 11.176 0.339 0.238 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.229 67 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.883 -0.046 1.705 1.856 1.647 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.712 1.833 -0.025 1.746 1.727 1.668 -0.100 -0.091 -0.072 0.007 0.006 0.004 0.005 0.005 9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.741 1.831 -0.029 1.761 1.739 1.689 -0.104 -0.093 -0.081 0.007 0.005 0.004 0.006 0.005 11 6.786 1.884 -0.047 1.701 1.864 1.653 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.775 1.886 -0.047 1.662 1.876 1.667 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.735 1.737 1.771 -0.097 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.794 1.875 -0.049 1.714 1.733 1.784 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.871 -0.049 1.732 1.755 1.776 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.803 1.874 -0.049 1.725 1.722 1.801 -0.092 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.769 1.879 -0.052 1.758 1.717 1.734 -0.103 -0.099 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.809 1.874 -0.050 1.713 1.738 1.802 -0.090 -0.100 -0.113 0.009 0.007 0.005 0.008 0.007 31 6.794 1.864 -0.043 1.763 1.722 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.798 1.864 -0.043 1.765 1.737 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.787 1.865 -0.043 1.767 1.704 1.766 -0.104 -0.099 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.815 1.864 -0.046 1.780 1.716 1.776 -0.111 -0.091 -0.109 0.008 0.007 0.006 0.008 0.006 36 6.802 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.800 1.860 -0.041 1.754 1.745 1.756 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 40 6.821 1.860 -0.044 1.754 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.815 1.860 -0.044 1.757 1.758 1.761 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.821 1.860 -0.044 1.751 1.752 1.782 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.760 1.760 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.814 1.862 -0.044 1.756 1.750 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.859 -0.044 1.763 1.742 1.779 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.756 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.670 1.319 0.013 0.226 0.371 0.308 0.050 0.018 0.048 0.062 0.060 0.067 0.052 0.076 mulliken: Qtot = 867.000 cgvc: Finished line minimization 19. Mean atomic displacement = 0.0082 * Maximum dynamic memory allocated = 901 MB siesta: ============================== Begin CG move = 47 ============================== outcoor: Atomic coordinates (fractional): 1.01410163 0.65970941 0.37978953 1 1 Zn 0.50458647 0.65984406 0.37710474 1 2 Zn 0.99629379 0.32917003 0.37690389 1 3 Zn 0.50340184 0.33899538 0.38717867 1 4 Zn 1.00524079 0.99459179 0.37711053 1 5 Zn 0.50592682 0.99631171 0.37698986 1 6 Zn 0.68420820 0.66111036 0.38780792 2 7 O 0.20012890 0.63117395 0.39268401 2 8 O 0.68763710 0.32933521 0.38804388 2 9 O 0.18567177 0.34705939 0.38764162 2 10 O 0.68669679 0.99446742 0.38777569 2 11 O 0.18573798 0.99735315 0.39012681 2 12 O 0.24432131 0.16144936 0.35629933 1 13 Zn 0.43582666 0.17080265 0.35422158 2 14 O 0.73710009 0.82761791 0.35580535 1 15 Zn 0.93640452 0.82213987 0.35343054 2 16 O 0.23733962 0.82843393 0.35905302 1 17 Zn 0.42872877 0.82832158 0.35231873 2 18 O 0.73601210 0.49539812 0.35550294 1 19 Zn 0.93493978 0.49963058 0.35110804 2 20 O 0.23558976 0.49516470 0.33835894 1 21 Zn 0.42591355 0.49402391 0.34863001 2 22 O 0.73475134 0.16195772 0.35557079 1 23 Zn 0.93243203 0.16124809 0.35136719 2 24 O 0.49394600 0.16150624 0.28691746 1 25 Zn 0.99268907 0.82714325 0.28654415 1 26 Zn 0.49386207 0.82983741 0.28636555 1 27 Zn 0.97509094 0.49574895 0.28311197 1 28 Zn 0.49591162 0.49442181 0.28364677 1 29 Zn 0.99368597 0.16239604 0.28581112 1 30 Zn 0.18696607 0.16637593 0.29049279 2 31 O 0.68630577 0.83002044 0.28878210 2 32 O 0.18572914 0.82597820 0.29232324 2 33 O 0.68852940 0.49518263 0.28808880 2 34 O 0.17121117 0.49788936 0.27906415 2 35 O 0.68633122 0.16005126 0.28828587 2 36 O 0.23542712 0.99504204 0.25478030 1 37 Zn 0.43061688 0.99560687 0.25348585 2 38 O 0.73525592 0.66339655 0.25221874 1 39 Zn 0.92929029 0.66712533 0.25186829 2 40 O 0.24338899 0.67192385 0.25139625 1 41 Zn 0.43571522 0.66349419 0.25266950 2 42 O 0.73518084 0.32675331 0.25219507 1 43 Zn 0.92958014 0.32464050 0.25197027 2 44 O 0.24346450 0.32566311 0.25118934 1 45 Zn 0.43541414 0.32699186 0.25250650 2 46 O 0.74377488 0.99492201 0.25228623 1 47 Zn 0.93837358 0.99434887 0.25318223 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28088629 0.47553845 0.42177257 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 48 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 0.6920 D Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5549 -92231.5513 -92231.5594 0.0261 -3.5231 Dipole moment in unit cell = 0.0000 0.0000 0.1269 D Electric field for dipole correction = -0.000000 -0.000000 -0.000061 Ry/Bohr/e siesta: 2 -92231.5711 -92231.5520 -92231.5601 0.0187 -3.5066 Dipole moment in unit cell = 0.0000 0.0000 0.5108 D Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e siesta: 3 -92231.5551 -92231.5524 -92231.5607 0.0165 -3.5152 Dipole moment in unit cell = 0.0000 0.0000 0.5552 D Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e siesta: 4 -92231.5550 -92231.5528 -92231.5609 0.0086 -3.5152 Dipole moment in unit cell = 0.0000 0.0000 0.7071 D Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e siesta: 5 -92231.5546 -92231.5527 -92231.5609 0.0035 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 0.6921 D Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e siesta: 6 -92231.5540 -92231.5531 -92231.5612 0.0014 -3.5204 Dipole moment in unit cell = 0.0000 0.0000 0.6543 D Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e siesta: 7 -92231.5541 -92231.5533 -92231.5614 0.0006 -3.5195 Dipole moment in unit cell = 0.0000 0.0000 0.6520 D Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e siesta: 8 -92231.5540 -92231.5535 -92231.5616 0.0004 -3.5197 Dipole moment in unit cell = 0.0000 0.0000 0.6573 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: E_KS(eV) = -92231.5535 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.371736 -4.663488 -0.001229 ---------------------------------------- Max 1.386294 Res 0.352299 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.101680 constrained Stress-tensor-Voigt (kbar): -21.00 -28.85 -13.46 -0.23 -0.49 1.22 (Free)E + p*V (eV/cell) -92191.5153 Target enthalpy (eV/cell) -92231.5616 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.223 0.505 0.201 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.211 2 11.249 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.192 0.236 3 11.200 0.481 0.202 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.236 0.156 0.215 4 11.317 0.527 0.195 1.977 1.976 1.977 1.976 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.222 0.246 5 11.217 0.472 0.210 1.979 1.981 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.175 0.222 6 11.223 0.470 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.213 0.408 0.205 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.234 0.224 15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.214 17 11.236 0.420 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.228 19 11.215 0.375 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.208 0.371 0.274 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.212 0.236 23 11.204 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.241 0.242 0.211 25 11.211 0.403 0.205 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.211 0.397 0.214 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.225 27 11.213 0.393 0.212 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.231 28 11.189 0.374 0.222 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.236 0.223 0.219 29 11.210 0.379 0.224 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.208 0.388 0.217 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.227 37 11.235 0.450 0.181 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 39 11.203 0.388 0.212 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.202 0.385 0.217 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.224 0.234 0.227 43 11.201 0.386 0.213 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.225 45 11.194 0.374 0.222 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.226 47 11.210 0.411 0.199 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.177 0.351 0.230 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.173 0.333 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.169 0.332 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.173 0.331 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.176 0.340 0.237 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.229 0.229 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.882 -0.046 1.705 1.856 1.648 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.713 1.834 -0.025 1.746 1.727 1.669 -0.101 -0.091 -0.072 0.007 0.006 0.004 0.005 0.005 9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.739 1.831 -0.028 1.760 1.738 1.687 -0.103 -0.092 -0.080 0.007 0.005 0.004 0.006 0.005 11 6.786 1.884 -0.047 1.702 1.864 1.652 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.775 1.886 -0.047 1.662 1.877 1.668 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.736 1.737 1.771 -0.097 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.794 1.876 -0.049 1.714 1.733 1.784 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.871 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.803 1.874 -0.049 1.724 1.722 1.801 -0.092 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.768 1.880 -0.052 1.757 1.718 1.734 -0.103 -0.099 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.810 1.874 -0.051 1.714 1.739 1.802 -0.090 -0.100 -0.113 0.009 0.007 0.005 0.008 0.007 31 6.794 1.864 -0.043 1.763 1.723 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.798 1.864 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.787 1.865 -0.043 1.767 1.705 1.766 -0.104 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.813 1.863 -0.045 1.779 1.716 1.776 -0.110 -0.091 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.802 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.800 1.860 -0.041 1.754 1.745 1.757 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 40 6.821 1.860 -0.044 1.754 1.751 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.816 1.860 -0.044 1.758 1.758 1.762 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.819 1.860 -0.044 1.751 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.760 1.760 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.813 1.862 -0.044 1.756 1.748 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.858 -0.044 1.762 1.743 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.759 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.671 1.316 0.013 0.226 0.370 0.310 0.050 0.019 0.049 0.063 0.060 0.067 0.052 0.076 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 902 MB siesta: ============================== Begin CG move = 48 ============================== outcoor: Atomic coordinates (fractional): 1.01421852 0.66002903 0.37966651 1 1 Zn 0.50467999 0.65997199 0.37711542 1 2 Zn 0.99591334 0.32946858 0.37702790 1 3 Zn 0.50378606 0.33850257 0.38699736 1 4 Zn 1.00536033 0.99428244 0.37726395 1 5 Zn 0.50555169 0.99612921 0.37704328 1 6 Zn 0.68385082 0.66143819 0.38790313 2 7 O 0.20092969 0.63223969 0.39235690 2 8 O 0.68771024 0.32919329 0.38815949 2 9 O 0.18540027 0.34831019 0.38792865 2 10 O 0.68616806 0.99448684 0.38796854 2 11 O 0.18614304 0.99873293 0.38995969 2 12 O 0.24448578 0.16201295 0.35640620 1 13 Zn 0.43586064 0.17065258 0.35396832 2 14 O 0.73714012 0.82769126 0.35590581 1 15 Zn 0.93640895 0.82241550 0.35342433 2 16 O 0.23773893 0.82931155 0.35903648 1 17 Zn 0.42877195 0.82829048 0.35196472 2 18 O 0.73587148 0.49594103 0.35561513 1 19 Zn 0.93468965 0.50008032 0.35104979 2 20 O 0.23617524 0.49645607 0.33855699 1 21 Zn 0.42602521 0.49326946 0.34875548 2 22 O 0.73423322 0.16154173 0.35571463 1 23 Zn 0.93174895 0.16098883 0.35175271 2 24 O 0.49399015 0.16120954 0.28678166 1 25 Zn 0.99296370 0.82717748 0.28663129 1 26 Zn 0.49429487 0.83011608 0.28624686 1 27 Zn 0.97501842 0.49566287 0.28305864 1 28 Zn 0.49602254 0.49444581 0.28351090 1 29 Zn 0.99364258 0.16249923 0.28683990 1 30 Zn 0.18691800 0.16631657 0.29044296 2 31 O 0.68640974 0.83030688 0.28887001 2 32 O 0.18582317 0.82617885 0.29206695 2 33 O 0.68830823 0.49517776 0.28813121 2 34 O 0.17158292 0.49818766 0.27891038 2 35 O 0.68652470 0.16003405 0.28837205 2 36 O 0.23549873 0.99542582 0.25482418 1 37 Zn 0.43099747 0.99535778 0.25326173 2 38 O 0.73529019 0.66359022 0.25227383 1 39 Zn 0.92905544 0.66708726 0.25186793 2 40 O 0.24403869 0.67218026 0.25130933 1 41 Zn 0.43624930 0.66374753 0.25250548 2 42 O 0.73532823 0.32670512 0.25223356 1 43 Zn 0.92966319 0.32413241 0.25214776 2 44 O 0.24349997 0.32555329 0.25116749 1 45 Zn 0.43523488 0.32703576 0.25233410 2 46 O 0.74394183 0.99486586 0.25231583 1 47 Zn 0.93933977 0.99479281 0.25334422 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28295956 0.47723806 0.42121106 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 49 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 0.7500 D Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5388 -92231.5345 -92231.5426 0.0289 -3.5272 Dipole moment in unit cell = -0.0000 -0.0000 -0.4184 D Electric field for dipole correction = 0.000000 0.000000 0.000202 Ry/Bohr/e siesta: 2 -92231.6021 -92231.5275 -92231.5356 0.0359 -3.5116 Dipole moment in unit cell = 0.0000 0.0000 0.4895 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e siesta: 3 -92231.5381 -92231.5352 -92231.5437 0.0219 -3.5154 Dipole moment in unit cell = 0.0000 0.0000 0.4745 D Electric field for dipole correction = -0.000000 -0.000000 -0.000229 Ry/Bohr/e siesta: 4 -92231.5383 -92231.5352 -92231.5433 0.0184 -3.5141 Dipole moment in unit cell = 0.0000 0.0000 0.7532 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 5 -92231.5375 -92231.5333 -92231.5415 0.0049 -3.5199 Dipole moment in unit cell = 0.0000 0.0000 0.6780 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: 6 -92231.5368 -92231.5339 -92231.5420 0.0026 -3.5182 Dipole moment in unit cell = 0.0000 0.0000 0.6632 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 7 -92231.5362 -92231.5343 -92231.5424 0.0009 -3.5196 Dipole moment in unit cell = 0.0000 0.0000 0.7057 D Electric field for dipole correction = -0.000000 -0.000000 -0.000340 Ry/Bohr/e siesta: 8 -92231.5360 -92231.5345 -92231.5426 0.0012 -3.5219 Dipole moment in unit cell = 0.0000 0.0000 0.6717 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: 9 -92231.5360 -92231.5348 -92231.5429 0.0006 -3.5208 Dipole moment in unit cell = 0.0000 0.0000 0.6737 D Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e siesta: 10 -92231.5360 -92231.5353 -92231.5434 0.0003 -3.5203 Dipole moment in unit cell = 0.0000 0.0000 0.6745 D Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e siesta: E_KS(eV) = -92231.5354 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.273899 -4.946994 -0.472461 ---------------------------------------- Max 1.387062 Res 0.356412 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.441577 constrained Stress-tensor-Voigt (kbar): -21.09 -28.74 -13.51 -0.20 -0.35 1.36 (Free)E + p*V (eV/cell) -92191.4816 Target enthalpy (eV/cell) -92231.5434 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.225 0.507 0.200 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.159 0.211 2 11.251 0.461 0.224 1.977 1.978 1.973 1.973 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.193 0.236 3 11.202 0.485 0.201 1.977 1.978 1.975 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.235 0.156 0.215 4 11.316 0.525 0.197 1.977 1.976 1.976 1.975 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.223 0.246 5 11.218 0.473 0.210 1.979 1.981 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.232 0.174 0.222 6 11.224 0.471 0.209 1.979 1.981 1.972 1.982 1.970 0.007 0.004 0.002 0.002 0.008 0.234 0.177 0.228 13 11.214 0.408 0.205 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.235 0.224 15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.214 17 11.236 0.421 0.207 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.228 19 11.215 0.377 0.224 1.983 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.210 0.372 0.274 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.212 0.236 23 11.203 0.370 0.225 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.211 25 11.211 0.404 0.205 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.212 0.397 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.225 0.226 27 11.210 0.389 0.214 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.231 28 11.192 0.377 0.221 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.223 0.219 29 11.211 0.380 0.224 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.233 30 11.208 0.387 0.217 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.237 0.225 0.227 37 11.233 0.448 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.226 39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.202 0.384 0.218 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.224 0.234 0.227 43 11.202 0.388 0.212 1.984 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.225 45 11.192 0.373 0.222 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.226 47 11.212 0.415 0.197 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.224 49 11.175 0.348 0.231 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.167 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 51 11.172 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.169 0.334 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.172 0.329 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.176 0.341 0.236 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.226 61 11.156 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.229 0.229 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.150 0.306 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.153 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.480 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.882 -0.046 1.706 1.856 1.648 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 8 6.715 1.835 -0.026 1.747 1.728 1.671 -0.101 -0.091 -0.073 0.007 0.006 0.004 0.005 0.005 9 6.785 1.877 -0.044 1.698 1.858 1.669 -0.082 -0.134 -0.085 0.007 0.005 0.006 0.006 0.005 10 6.735 1.830 -0.027 1.757 1.737 1.685 -0.102 -0.092 -0.079 0.007 0.005 0.004 0.005 0.005 11 6.785 1.884 -0.047 1.702 1.864 1.652 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.776 1.885 -0.047 1.661 1.878 1.669 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.737 1.736 1.771 -0.098 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.795 1.876 -0.049 1.714 1.733 1.784 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.811 1.871 -0.049 1.734 1.753 1.776 -0.098 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.802 1.874 -0.049 1.724 1.723 1.800 -0.092 -0.098 -0.112 0.008 0.006 0.005 0.008 0.006 22 6.767 1.880 -0.053 1.756 1.719 1.732 -0.103 -0.100 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.811 1.874 -0.051 1.715 1.739 1.802 -0.091 -0.100 -0.114 0.009 0.007 0.005 0.008 0.007 31 6.795 1.864 -0.043 1.763 1.723 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.799 1.865 -0.044 1.766 1.737 1.750 -0.103 -0.104 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.787 1.865 -0.043 1.767 1.706 1.765 -0.104 -0.100 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.761 1.741 1.755 -0.102 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 35 6.810 1.863 -0.045 1.778 1.715 1.774 -0.110 -0.091 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.801 1.865 -0.044 1.762 1.739 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.802 1.860 -0.041 1.755 1.745 1.758 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 40 6.821 1.860 -0.044 1.754 1.751 1.779 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.817 1.860 -0.044 1.758 1.758 1.763 -0.102 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 44 6.817 1.860 -0.044 1.751 1.749 1.780 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.760 1.761 1.763 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.810 1.862 -0.044 1.756 1.745 1.768 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.858 -0.044 1.762 1.744 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.757 1.778 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.045 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.759 1.779 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.828 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.780 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.674 1.311 0.013 0.227 0.368 0.312 0.051 0.021 0.052 0.064 0.061 0.067 0.053 0.076 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 903 MB siesta: ============================== Begin CG move = 49 ============================== outcoor: Atomic coordinates (fractional): 1.01410362 0.65971484 0.37978744 1 1 Zn 0.50458806 0.65984623 0.37710492 1 2 Zn 0.99628733 0.32917509 0.37690599 1 3 Zn 0.50340836 0.33898701 0.38717559 1 4 Zn 1.00524282 0.99458654 0.37711313 1 5 Zn 0.50592045 0.99630861 0.37699077 1 6 Zn 0.68420214 0.66111592 0.38780954 2 7 O 0.20014250 0.63119204 0.39267845 2 8 O 0.68763834 0.32933280 0.38804585 2 9 O 0.18566716 0.34708062 0.38764649 2 10 O 0.68668782 0.99446775 0.38777897 2 11 O 0.18574486 0.99737657 0.39012397 2 12 O 0.24432410 0.16145893 0.35630115 1 13 Zn 0.43582724 0.17080010 0.35421728 2 14 O 0.73710077 0.82761915 0.35580706 1 15 Zn 0.93640459 0.82214455 0.35343044 2 16 O 0.23734639 0.82844882 0.35905274 1 17 Zn 0.42872950 0.82832105 0.35231272 2 18 O 0.73600971 0.49540734 0.35550484 1 19 Zn 0.93493553 0.49963821 0.35110705 2 20 O 0.23559969 0.49518662 0.33836230 1 21 Zn 0.42591545 0.49401111 0.34863214 2 22 O 0.73474255 0.16195066 0.35557323 1 23 Zn 0.93242043 0.16124369 0.35137374 2 24 O 0.49394675 0.16150120 0.28691515 1 25 Zn 0.99269373 0.82714384 0.28654563 1 26 Zn 0.49386942 0.82984214 0.28636354 1 27 Zn 0.97508971 0.49574748 0.28311107 1 28 Zn 0.49591350 0.49442221 0.28364446 1 29 Zn 0.99368524 0.16239779 0.28582858 1 30 Zn 0.18696526 0.16637492 0.29049194 2 31 O 0.68630754 0.83002531 0.28878359 2 32 O 0.18573074 0.82598161 0.29231889 2 33 O 0.68852564 0.49518255 0.28808952 2 34 O 0.17121748 0.49789442 0.27906154 2 35 O 0.68633450 0.16005097 0.28828733 2 36 O 0.23542834 0.99504856 0.25478104 1 37 Zn 0.43062334 0.99560264 0.25348205 2 38 O 0.73525650 0.66339984 0.25221967 1 39 Zn 0.92928630 0.66712468 0.25186829 2 40 O 0.24340001 0.67192820 0.25139477 1 41 Zn 0.43572429 0.66349849 0.25266672 2 42 O 0.73518334 0.32675249 0.25219572 1 43 Zn 0.92958155 0.32463188 0.25197328 2 44 O 0.24346510 0.32566125 0.25118897 1 45 Zn 0.43541110 0.32699261 0.25250358 2 46 O 0.74377771 0.99492106 0.25228673 1 47 Zn 0.93838998 0.99435640 0.25318498 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28092148 0.47556730 0.42176304 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 50 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 0.6297 D Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5566 -92231.5507 -92231.5588 0.0290 -3.5155 Dipole moment in unit cell = 0.0000 0.0000 1.2519 D Electric field for dipole correction = -0.000000 -0.000000 -0.000603 Ry/Bohr/e siesta: 2 -92231.5764 -92231.5476 -92231.5557 0.0244 -3.5583 Dipole moment in unit cell = 0.0000 0.0000 0.8980 D Electric field for dipole correction = -0.000000 -0.000000 -0.000433 Ry/Bohr/e siesta: 3 -92231.5566 -92231.5512 -92231.5592 0.0146 -3.5313 Dipole moment in unit cell = 0.0000 0.0000 0.7000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e siesta: 4 -92231.5545 -92231.5519 -92231.5600 0.0117 -3.5232 Dipole moment in unit cell = 0.0000 0.0000 0.5731 D Electric field for dipole correction = -0.000000 -0.000000 -0.000276 Ry/Bohr/e siesta: 5 -92231.5559 -92231.5518 -92231.5599 0.0059 -3.5210 Dipole moment in unit cell = 0.0000 0.0000 0.6432 D Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e siesta: 6 -92231.5542 -92231.5523 -92231.5604 0.0013 -3.5199 Dipole moment in unit cell = 0.0000 0.0000 0.6679 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 7 -92231.5542 -92231.5523 -92231.5604 0.0011 -3.5200 Dipole moment in unit cell = 0.0000 0.0000 0.6656 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: 8 -92231.5540 -92231.5529 -92231.5610 0.0006 -3.5197 Dipole moment in unit cell = 0.0000 0.0000 0.6627 D Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e siesta: 9 -92231.5540 -92231.5529 -92231.5610 0.0006 -3.5196 Dipole moment in unit cell = 0.0000 0.0000 0.6587 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: 10 -92231.5541 -92231.5535 -92231.5616 0.0002 -3.5199 Dipole moment in unit cell = 0.0000 0.0000 0.6586 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: E_KS(eV) = -92231.5535 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.377903 -4.665351 -0.010318 ---------------------------------------- Max 1.386475 Res 0.352354 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.107459 constrained Stress-tensor-Voigt (kbar): -21.00 -28.86 -13.46 -0.23 -0.48 1.22 (Free)E + p*V (eV/cell) -92191.5137 Target enthalpy (eV/cell) -92231.5616 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.224 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.211 2 11.249 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.192 0.236 3 11.200 0.481 0.202 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.236 0.156 0.215 4 11.317 0.527 0.196 1.977 1.976 1.977 1.976 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.222 0.246 5 11.217 0.472 0.210 1.979 1.981 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.175 0.222 6 11.223 0.470 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.214 0.408 0.205 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.234 0.224 15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.214 17 11.236 0.420 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.228 19 11.215 0.375 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.208 0.372 0.274 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.212 0.236 23 11.204 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.211 25 11.211 0.403 0.205 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.211 0.397 0.213 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.225 27 11.213 0.393 0.212 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.231 28 11.190 0.374 0.222 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.223 0.219 29 11.210 0.379 0.224 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.208 0.388 0.217 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.227 37 11.235 0.449 0.181 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 39 11.203 0.388 0.212 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.202 0.385 0.217 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.224 0.234 0.227 43 11.202 0.386 0.212 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.225 45 11.194 0.374 0.222 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.226 47 11.210 0.411 0.199 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 49 11.177 0.350 0.230 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.173 0.333 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.168 0.332 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.173 0.331 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.176 0.340 0.237 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.309 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.229 0.229 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.150 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.209 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.209 0.480 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.882 -0.046 1.705 1.856 1.648 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.713 1.834 -0.025 1.746 1.728 1.669 -0.101 -0.091 -0.072 0.007 0.006 0.004 0.005 0.005 9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.738 1.831 -0.028 1.759 1.738 1.687 -0.103 -0.092 -0.080 0.007 0.005 0.004 0.006 0.005 11 6.786 1.884 -0.047 1.702 1.864 1.652 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.775 1.886 -0.047 1.662 1.877 1.668 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.736 1.737 1.771 -0.098 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.794 1.876 -0.049 1.714 1.733 1.784 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.871 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.803 1.874 -0.049 1.724 1.722 1.801 -0.092 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.768 1.880 -0.053 1.757 1.718 1.734 -0.103 -0.099 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.810 1.874 -0.051 1.714 1.739 1.802 -0.090 -0.100 -0.113 0.009 0.007 0.005 0.008 0.007 31 6.794 1.864 -0.043 1.763 1.723 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.798 1.864 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.787 1.865 -0.043 1.767 1.705 1.766 -0.104 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.813 1.863 -0.045 1.779 1.716 1.776 -0.110 -0.091 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.802 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.801 1.860 -0.041 1.754 1.745 1.757 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 40 6.821 1.860 -0.044 1.754 1.751 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.816 1.860 -0.044 1.758 1.758 1.762 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.819 1.860 -0.044 1.751 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.760 1.760 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.813 1.862 -0.044 1.756 1.748 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.858 -0.044 1.762 1.743 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.759 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.671 1.315 0.013 0.226 0.370 0.310 0.050 0.019 0.049 0.063 0.060 0.067 0.052 0.076 mulliken: Qtot = 867.000 cgvc: Finished line minimization 20. Mean atomic displacement = 0.0084 * Maximum dynamic memory allocated = 904 MB siesta: ============================== Begin CG move = 50 ============================== outcoor: Atomic coordinates (fractional): 1.01418537 0.65983626 0.37984901 1 1 Zn 0.50458782 0.65973123 0.37710468 1 2 Zn 0.99664831 0.32945570 0.37698542 1 3 Zn 0.50358121 0.33843596 0.38706654 1 4 Zn 1.00518667 0.99469905 0.37715446 1 5 Zn 0.50590328 0.99620912 0.37692312 1 6 Zn 0.68426888 0.66135548 0.38790517 2 7 O 0.20068505 0.63196861 0.39251305 2 8 O 0.68785802 0.32932488 0.38812748 2 9 O 0.18562265 0.34813478 0.38778876 2 10 O 0.68639633 0.99433595 0.38793525 2 11 O 0.18605028 0.99769977 0.39005968 2 12 O 0.24476014 0.16090486 0.35618254 1 13 Zn 0.43613897 0.17102771 0.35413149 2 14 O 0.73700446 0.82757932 0.35574873 1 15 Zn 0.93650514 0.82239702 0.35351532 2 16 O 0.23749580 0.82852655 0.35904243 1 17 Zn 0.42854308 0.82819923 0.35227602 2 18 O 0.73604919 0.49530172 0.35552034 1 19 Zn 0.93488454 0.49984748 0.35112129 2 20 O 0.23479789 0.49562169 0.33813573 1 21 Zn 0.42620624 0.49394779 0.34866700 2 22 O 0.73443046 0.16185612 0.35555243 1 23 Zn 0.93219633 0.16137042 0.35188298 2 24 O 0.49388255 0.16141885 0.28674337 1 25 Zn 0.99279361 0.82719421 0.28650470 1 26 Zn 0.49408236 0.82987562 0.28634945 1 27 Zn 0.97511162 0.49573910 0.28315437 1 28 Zn 0.49581399 0.49448272 0.28355798 1 29 Zn 0.99364503 0.16241989 0.28649825 1 30 Zn 0.18709979 0.16638753 0.29053662 2 31 O 0.68654375 0.83003551 0.28885944 2 32 O 0.18598691 0.82625453 0.29218277 2 33 O 0.68828619 0.49525296 0.28816686 2 34 O 0.17155355 0.49816440 0.27921987 2 35 O 0.68640372 0.16011708 0.28837793 2 36 O 0.23600958 0.99526731 0.25478106 1 37 Zn 0.43071186 0.99560785 0.25335132 2 38 O 0.73507740 0.66354211 0.25224376 1 39 Zn 0.92935539 0.66712208 0.25187412 2 40 O 0.24372595 0.67161875 0.25138800 1 41 Zn 0.43570275 0.66352505 0.25276093 2 42 O 0.73525656 0.32675785 0.25221231 1 43 Zn 0.92990347 0.32410103 0.25207521 2 44 O 0.24346911 0.32569906 0.25131528 1 45 Zn 0.43550069 0.32687335 0.25256785 2 46 O 0.74384426 0.99484242 0.25227674 1 47 Zn 0.93869988 0.99491220 0.25334687 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28221592 0.47595557 0.42161535 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 51 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 0.4176 D Electric field for dipole correction = -0.000000 -0.000000 -0.000201 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5572 -92231.5221 -92231.5302 0.0202 -3.5274 Dipole moment in unit cell = 0.0000 0.0000 2.4654 D Electric field for dipole correction = -0.000000 -0.000000 -0.001188 Ry/Bohr/e siesta: 2 -92231.6729 -92231.5300 -92231.5382 0.0530 -3.6117 Dipole moment in unit cell = 0.0000 0.0000 0.6964 D Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e siesta: 3 -92231.5547 -92231.5263 -92231.5346 0.0172 -3.5301 Dipole moment in unit cell = 0.0000 0.0000 0.6861 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 4 -92231.5546 -92231.5262 -92231.5343 0.0173 -3.5298 Dipole moment in unit cell = 0.0000 0.0000 0.6453 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 5 -92231.5544 -92231.5416 -92231.5497 0.0073 -3.5153 Dipole moment in unit cell = 0.0000 0.0000 0.5787 D Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e siesta: 6 -92231.5545 -92231.5429 -92231.5510 0.0066 -3.5138 Dipole moment in unit cell = 0.0000 0.0000 0.6518 D Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e siesta: 7 -92231.5538 -92231.5506 -92231.5588 0.0015 -3.5237 Dipole moment in unit cell = 0.0000 0.0000 0.6377 D Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e siesta: 8 -92231.5538 -92231.5509 -92231.5590 0.0015 -3.5233 Dipole moment in unit cell = 0.0000 0.0000 0.6201 D Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e siesta: 9 -92231.5537 -92231.5529 -92231.5610 0.0006 -3.5229 Dipole moment in unit cell = 0.0000 0.0000 0.6211 D Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e siesta: 10 -92231.5538 -92231.5530 -92231.5611 0.0006 -3.5230 Dipole moment in unit cell = 0.0000 0.0000 0.6209 D Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e siesta: 11 -92231.5537 -92231.5533 -92231.5614 0.0003 -3.5229 Dipole moment in unit cell = 0.0000 0.0000 0.6216 D Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e siesta: E_KS(eV) = -92231.5534 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.302502 -4.708734 -0.061928 ---------------------------------------- Max 1.386642 Res 0.353625 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.272246 constrained Stress-tensor-Voigt (kbar): -20.91 -28.83 -13.56 -0.30 -0.42 1.15 (Free)E + p*V (eV/cell) -92191.5233 Target enthalpy (eV/cell) -92231.5615 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.224 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.212 2 11.250 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.193 0.236 3 11.199 0.480 0.203 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.235 0.156 0.215 4 11.316 0.524 0.197 1.977 1.976 1.977 1.976 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.222 0.247 5 11.215 0.470 0.210 1.979 1.981 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.232 0.174 0.222 6 11.224 0.470 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.215 0.410 0.205 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.234 0.224 15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.214 17 11.235 0.418 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.225 0.238 0.228 19 11.215 0.376 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.207 0.372 0.274 1.985 1.977 1.961 1.973 1.977 0.003 0.008 0.006 0.006 0.005 0.214 0.210 0.236 23 11.204 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.211 25 11.210 0.401 0.206 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.213 0.399 0.212 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.226 27 11.213 0.393 0.212 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.230 28 11.191 0.377 0.221 1.982 1.973 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.223 0.218 29 11.210 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.208 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.227 37 11.233 0.448 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.201 0.383 0.218 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.223 0.234 0.227 43 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.225 45 11.194 0.375 0.221 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.226 47 11.211 0.413 0.198 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.224 49 11.176 0.349 0.231 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.169 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.173 0.331 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.176 0.341 0.236 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.226 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.229 0.229 67 11.153 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.883 -0.046 1.705 1.855 1.648 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.712 1.834 -0.025 1.745 1.728 1.668 -0.100 -0.091 -0.072 0.007 0.005 0.004 0.005 0.005 9 6.785 1.877 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.737 1.831 -0.028 1.760 1.737 1.685 -0.103 -0.092 -0.079 0.007 0.005 0.004 0.006 0.005 11 6.784 1.884 -0.047 1.702 1.862 1.652 -0.083 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.775 1.885 -0.047 1.662 1.877 1.669 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.799 1.872 -0.048 1.736 1.737 1.771 -0.098 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.794 1.876 -0.049 1.713 1.733 1.784 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.811 1.870 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.803 1.874 -0.049 1.725 1.722 1.801 -0.092 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.766 1.880 -0.052 1.755 1.716 1.734 -0.102 -0.099 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.812 1.874 -0.051 1.714 1.741 1.803 -0.090 -0.100 -0.114 0.009 0.007 0.005 0.008 0.007 31 6.795 1.864 -0.043 1.764 1.723 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.799 1.865 -0.044 1.766 1.736 1.750 -0.103 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.787 1.865 -0.042 1.766 1.706 1.765 -0.104 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.102 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.816 1.864 -0.046 1.781 1.715 1.778 -0.111 -0.090 -0.110 0.008 0.007 0.006 0.008 0.006 36 6.801 1.864 -0.044 1.763 1.739 1.755 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.802 1.860 -0.041 1.755 1.745 1.757 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 40 6.820 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.817 1.860 -0.044 1.758 1.760 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.817 1.860 -0.044 1.751 1.749 1.780 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.759 1.762 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.811 1.862 -0.044 1.756 1.746 1.768 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.858 -0.044 1.762 1.743 1.779 -0.103 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.756 1.778 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.828 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.672 1.315 0.013 0.226 0.370 0.310 0.050 0.018 0.050 0.063 0.060 0.067 0.053 0.076 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 904 MB siesta: ============================== Begin CG move = 51 ============================== outcoor: Atomic coordinates (fractional): 1.01414149 0.65977109 0.37981596 1 1 Zn 0.50458795 0.65979296 0.37710481 1 2 Zn 0.99645455 0.32930508 0.37694278 1 3 Zn 0.50348843 0.33873175 0.38712507 1 4 Zn 1.00521681 0.99463866 0.37713228 1 5 Zn 0.50591250 0.99626252 0.37695943 1 6 Zn 0.68423305 0.66122689 0.38785384 2 7 O 0.20039382 0.63155177 0.39260183 2 8 O 0.68774010 0.32932913 0.38808366 2 9 O 0.18564655 0.34756894 0.38771239 2 10 O 0.68655279 0.99440669 0.38785136 2 11 O 0.18588634 0.99752629 0.39009419 2 12 O 0.24452609 0.16120227 0.35624620 1 13 Zn 0.43597164 0.17090554 0.35417754 2 14 O 0.73705615 0.82760070 0.35578004 1 15 Zn 0.93645117 0.82226150 0.35346976 2 16 O 0.23741560 0.82848483 0.35904796 1 17 Zn 0.42864315 0.82826462 0.35229572 2 18 O 0.73602800 0.49535841 0.35551202 1 19 Zn 0.93491191 0.49973515 0.35111365 2 20 O 0.23522827 0.49538816 0.33825734 1 21 Zn 0.42605015 0.49398178 0.34864829 2 22 O 0.73459798 0.16190687 0.35556359 1 23 Zn 0.93231662 0.16130240 0.35160963 2 24 O 0.49391701 0.16146305 0.28683558 1 25 Zn 0.99273999 0.82716717 0.28652667 1 26 Zn 0.49396806 0.82985765 0.28635701 1 27 Zn 0.97509986 0.49574360 0.28313113 1 28 Zn 0.49586741 0.49445024 0.28360440 1 29 Zn 0.99366661 0.16240803 0.28613879 1 30 Zn 0.18702758 0.16638076 0.29051264 2 31 O 0.68641696 0.83003003 0.28881872 2 32 O 0.18584941 0.82610804 0.29225583 2 33 O 0.68841472 0.49521516 0.28812535 2 34 O 0.17137316 0.49801948 0.27913488 2 35 O 0.68636657 0.16008160 0.28832930 2 36 O 0.23569759 0.99514989 0.25478105 1 37 Zn 0.43066435 0.99560505 0.25342149 2 38 O 0.73517354 0.66346575 0.25223083 1 39 Zn 0.92931831 0.66712348 0.25187099 2 40 O 0.24355100 0.67178485 0.25139163 1 41 Zn 0.43571431 0.66351080 0.25271036 2 42 O 0.73521726 0.32675498 0.25220340 1 43 Zn 0.92973067 0.32438597 0.25202050 2 44 O 0.24346696 0.32567876 0.25124748 1 45 Zn 0.43545260 0.32693736 0.25253335 2 46 O 0.74380854 0.99488463 0.25228211 1 47 Zn 0.93853353 0.99461386 0.25325997 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28152110 0.47574716 0.42169463 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 52 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 0.7585 D Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5573 -92231.5714 -92231.5795 0.0203 -3.5195 Dipole moment in unit cell = -0.0000 -0.0000 -0.4295 D Electric field for dipole correction = 0.000000 0.000000 0.000207 Ry/Bohr/e siesta: 2 -92231.6054 -92231.5514 -92231.5594 0.0281 -3.5306 Dipole moment in unit cell = 0.0000 0.0000 0.6034 D Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e siesta: 3 -92231.5567 -92231.5694 -92231.5778 0.0172 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 0.5794 D Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e siesta: 4 -92231.5568 -92231.5684 -92231.5765 0.0159 -3.5180 Dipole moment in unit cell = 0.0000 0.0000 0.6372 D Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e siesta: 5 -92231.5570 -92231.5582 -92231.5663 0.0030 -3.5287 Dipole moment in unit cell = 0.0000 0.0000 0.5832 D Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e siesta: 6 -92231.5567 -92231.5569 -92231.5650 0.0015 -3.5215 Dipole moment in unit cell = 0.0000 0.0000 0.6337 D Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e siesta: 7 -92231.5565 -92231.5562 -92231.5643 0.0008 -3.5210 Dipole moment in unit cell = 0.0000 0.0000 0.6513 D Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e siesta: 8 -92231.5564 -92231.5561 -92231.5641 0.0004 -3.5215 Dipole moment in unit cell = 0.0000 0.0000 0.6412 D Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e siesta: E_KS(eV) = -92231.5560 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.368519 -4.691181 0.004788 ---------------------------------------- Max 1.386632 Res 0.352303 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.080288 constrained Stress-tensor-Voigt (kbar): -20.95 -28.88 -13.52 -0.26 -0.45 1.19 (Free)E + p*V (eV/cell) -92191.4966 Target enthalpy (eV/cell) -92231.5641 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.224 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.211 2 11.249 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.192 0.236 3 11.200 0.481 0.202 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.235 0.156 0.215 4 11.316 0.526 0.196 1.977 1.976 1.977 1.976 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.222 0.246 5 11.217 0.471 0.210 1.979 1.981 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.232 0.174 0.222 6 11.224 0.470 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.214 0.409 0.205 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.234 0.224 15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.214 17 11.235 0.419 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.225 0.238 0.228 19 11.215 0.376 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.208 0.372 0.274 1.985 1.977 1.961 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.211 0.236 23 11.204 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.211 25 11.210 0.402 0.206 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.212 0.398 0.213 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.226 27 11.213 0.393 0.212 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.231 28 11.190 0.375 0.222 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.223 0.218 29 11.210 0.378 0.224 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.208 0.388 0.217 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.227 37 11.234 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 39 11.203 0.388 0.212 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.202 0.384 0.218 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.224 0.234 0.227 43 11.202 0.388 0.212 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.225 45 11.194 0.374 0.221 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.226 47 11.211 0.412 0.199 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 49 11.177 0.350 0.231 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.174 0.333 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.169 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.173 0.331 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.176 0.340 0.237 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.229 0.229 67 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.883 -0.046 1.705 1.856 1.648 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.713 1.834 -0.025 1.746 1.727 1.669 -0.101 -0.091 -0.072 0.007 0.005 0.004 0.005 0.005 9 6.785 1.876 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.738 1.831 -0.028 1.760 1.738 1.686 -0.103 -0.092 -0.080 0.007 0.005 0.004 0.006 0.005 11 6.785 1.884 -0.047 1.702 1.863 1.652 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.775 1.886 -0.047 1.662 1.877 1.668 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.736 1.737 1.771 -0.098 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.794 1.876 -0.049 1.714 1.733 1.784 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.811 1.871 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.803 1.874 -0.049 1.724 1.722 1.801 -0.092 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.767 1.880 -0.052 1.756 1.717 1.734 -0.103 -0.099 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.811 1.874 -0.051 1.714 1.740 1.802 -0.090 -0.100 -0.114 0.009 0.007 0.005 0.008 0.007 31 6.795 1.864 -0.043 1.763 1.723 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.798 1.865 -0.044 1.766 1.737 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.787 1.865 -0.042 1.766 1.705 1.766 -0.104 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.102 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.815 1.864 -0.046 1.780 1.716 1.777 -0.111 -0.091 -0.109 0.008 0.007 0.006 0.008 0.006 36 6.801 1.864 -0.044 1.762 1.740 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.801 1.860 -0.041 1.755 1.745 1.757 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 40 6.821 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.816 1.860 -0.044 1.758 1.759 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.818 1.860 -0.044 1.751 1.750 1.780 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.759 1.761 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.812 1.862 -0.044 1.756 1.747 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.858 -0.044 1.762 1.743 1.779 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.828 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.672 1.315 0.013 0.226 0.370 0.310 0.050 0.018 0.050 0.063 0.060 0.067 0.053 0.076 mulliken: Qtot = 867.000 cgvc: Finished line minimization 21. Mean atomic displacement = 0.0039 * Maximum dynamic memory allocated = 905 MB siesta: ============================== Begin CG move = 52 ============================== outcoor: Atomic coordinates (fractional): 1.01421140 0.65980543 0.37990791 1 1 Zn 0.50464332 0.65968189 0.37711402 1 2 Zn 0.99686356 0.32950397 0.37698283 1 3 Zn 0.50359433 0.33867940 0.38714442 1 4 Zn 1.00536859 0.99466515 0.37716945 1 5 Zn 0.50595205 0.99623308 0.37689915 1 6 Zn 0.68441745 0.66120170 0.38787966 2 7 O 0.20063832 0.63173709 0.39253971 2 8 O 0.68793204 0.32933097 0.38811432 2 9 O 0.18585056 0.34788057 0.38769499 2 10 O 0.68655914 0.99429845 0.38789444 2 11 O 0.18587800 0.99724433 0.39010177 2 12 O 0.24474934 0.16096096 0.35616502 1 13 Zn 0.43620600 0.17096286 0.35414885 2 14 O 0.73698110 0.82762052 0.35576351 1 15 Zn 0.93651889 0.82235807 0.35353345 2 16 O 0.23732359 0.82821265 0.35903330 1 17 Zn 0.42860775 0.82822343 0.35236851 2 18 O 0.73602696 0.49521995 0.35552547 1 19 Zn 0.93502997 0.49975796 0.35115019 2 20 O 0.23525976 0.49521719 0.33842086 1 21 Zn 0.42591468 0.49413754 0.34861618 2 22 O 0.73465217 0.16194455 0.35557517 1 23 Zn 0.93228026 0.16161120 0.35194992 2 24 O 0.49400057 0.16148998 0.28681276 1 25 Zn 0.99280456 0.82723915 0.28650861 1 26 Zn 0.49393184 0.82982543 0.28640985 1 27 Zn 0.97503620 0.49572354 0.28313454 1 28 Zn 0.49575212 0.49443847 0.28363893 1 29 Zn 0.99359840 0.16232773 0.28618696 1 30 Zn 0.18716305 0.16644616 0.29058195 2 31 O 0.68654248 0.82998537 0.28883055 2 32 O 0.18603106 0.82625087 0.29222021 2 33 O 0.68833696 0.49527277 0.28815350 2 34 O 0.17122497 0.49809361 0.27907037 2 35 O 0.68633753 0.16008480 0.28835592 2 36 O 0.23567116 0.99506444 0.25474108 1 37 Zn 0.43075134 0.99563616 0.25339119 2 38 O 0.73513589 0.66341308 0.25222780 1 39 Zn 0.92941171 0.66709892 0.25187978 2 40 O 0.24349379 0.67166199 0.25140282 1 41 Zn 0.43560455 0.66349161 0.25281126 2 42 O 0.73528002 0.32680722 0.25220526 1 43 Zn 0.93003328 0.32415107 0.25207638 2 44 O 0.24343360 0.32578491 0.25130735 1 45 Zn 0.43551154 0.32686825 0.25260798 2 46 O 0.74393937 0.99494434 0.25228349 1 47 Zn 0.93842380 0.99491542 0.25336301 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28198230 0.47564070 0.42169352 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 53 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 0.5397 D Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5587 -92231.5329 -92231.5410 0.0193 -3.5221 Dipole moment in unit cell = 0.0000 0.0000 1.5813 D Electric field for dipole correction = -0.000000 -0.000000 -0.000762 Ry/Bohr/e siesta: 2 -92231.5908 -92231.5507 -92231.5588 0.0294 -3.5579 Dipole moment in unit cell = 0.0000 0.0000 0.6730 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: 3 -92231.5580 -92231.5362 -92231.5442 0.0167 -3.5241 Dipole moment in unit cell = 0.0000 0.0000 0.6685 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 4 -92231.5580 -92231.5362 -92231.5443 0.0167 -3.5239 Dipole moment in unit cell = 0.0000 0.0000 0.6293 D Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e siesta: 5 -92231.5581 -92231.5512 -92231.5593 0.0049 -3.5165 Dipole moment in unit cell = 0.0000 0.0000 0.5863 D Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e siesta: 6 -92231.5580 -92231.5539 -92231.5620 0.0029 -3.5178 Dipole moment in unit cell = 0.0000 0.0000 0.6427 D Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e siesta: 7 -92231.5578 -92231.5561 -92231.5642 0.0011 -3.5216 Dipole moment in unit cell = 0.0000 0.0000 0.6249 D Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e siesta: 8 -92231.5578 -92231.5567 -92231.5648 0.0007 -3.5210 Dipole moment in unit cell = 0.0000 0.0000 0.6373 D Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e siesta: 9 -92231.5578 -92231.5575 -92231.5656 0.0003 -3.5212 Dipole moment in unit cell = 0.0000 0.0000 0.6379 D Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e siesta: E_KS(eV) = -92231.5576 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.255738 -4.639676 -0.114768 ---------------------------------------- Max 1.386163 Res 0.352503 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.119585 constrained Stress-tensor-Voigt (kbar): -20.90 -28.93 -13.36 -0.30 -0.47 1.19 (Free)E + p*V (eV/cell) -92191.5973 Target enthalpy (eV/cell) -92231.5657 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.224 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.211 2 11.250 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.192 0.236 3 11.198 0.478 0.203 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.236 0.156 0.215 4 11.317 0.526 0.196 1.977 1.976 1.977 1.976 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.222 0.247 5 11.216 0.470 0.210 1.979 1.981 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.232 0.174 0.222 6 11.224 0.470 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.215 0.410 0.204 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.234 0.224 15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.214 17 11.235 0.418 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.225 0.238 0.228 19 11.215 0.376 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.207 0.370 0.274 1.985 1.977 1.962 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.211 0.236 23 11.204 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.211 25 11.210 0.401 0.206 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.213 0.399 0.212 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.226 27 11.213 0.394 0.212 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.231 28 11.190 0.375 0.222 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.236 0.223 0.219 29 11.209 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.209 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.227 37 11.234 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.201 0.384 0.218 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.224 0.234 0.227 43 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.225 45 11.194 0.375 0.221 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.226 47 11.210 0.412 0.199 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 49 11.176 0.350 0.231 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.169 0.333 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.173 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.177 0.341 0.236 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.229 0.229 67 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.883 -0.046 1.705 1.855 1.647 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.713 1.834 -0.026 1.745 1.728 1.669 -0.100 -0.091 -0.073 0.007 0.005 0.004 0.005 0.005 9 6.785 1.877 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.739 1.831 -0.028 1.761 1.737 1.687 -0.104 -0.092 -0.080 0.007 0.005 0.004 0.006 0.005 11 6.785 1.884 -0.047 1.702 1.863 1.652 -0.083 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.775 1.886 -0.047 1.662 1.877 1.669 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.799 1.872 -0.048 1.736 1.737 1.771 -0.098 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.793 1.876 -0.049 1.713 1.733 1.784 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.811 1.870 -0.049 1.733 1.755 1.776 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.803 1.874 -0.049 1.725 1.722 1.801 -0.092 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.768 1.880 -0.052 1.757 1.717 1.734 -0.103 -0.099 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.810 1.874 -0.051 1.713 1.741 1.802 -0.090 -0.101 -0.113 0.009 0.007 0.005 0.008 0.007 31 6.795 1.864 -0.043 1.764 1.722 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.798 1.865 -0.044 1.766 1.736 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.787 1.865 -0.042 1.766 1.705 1.766 -0.104 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.814 1.863 -0.046 1.779 1.716 1.776 -0.110 -0.091 -0.109 0.008 0.006 0.006 0.008 0.006 36 6.801 1.864 -0.044 1.763 1.739 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.801 1.860 -0.041 1.755 1.744 1.757 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 40 6.821 1.860 -0.044 1.753 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.816 1.860 -0.044 1.757 1.759 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.818 1.860 -0.044 1.751 1.750 1.781 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.759 1.761 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.813 1.862 -0.044 1.756 1.748 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.858 -0.044 1.763 1.743 1.779 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.769 1.757 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.828 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.672 1.316 0.013 0.226 0.369 0.310 0.050 0.019 0.050 0.063 0.060 0.067 0.053 0.076 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 906 MB siesta: ============================== Begin CG move = 53 ============================== outcoor: Atomic coordinates (fractional): 1.01419565 0.65979769 0.37988720 1 1 Zn 0.50463084 0.65970692 0.37711195 1 2 Zn 0.99677141 0.32945916 0.37697381 1 3 Zn 0.50357047 0.33869119 0.38714006 1 4 Zn 1.00533439 0.99465919 0.37716107 1 5 Zn 0.50594314 0.99623971 0.37691273 1 6 Zn 0.68437590 0.66120738 0.38787384 2 7 O 0.20058324 0.63169534 0.39255371 2 8 O 0.68788880 0.32933055 0.38810741 2 9 O 0.18580460 0.34781036 0.38769891 2 10 O 0.68655771 0.99432283 0.38788473 2 11 O 0.18587988 0.99730786 0.39010006 2 12 O 0.24469905 0.16101533 0.35618331 1 13 Zn 0.43615320 0.17094995 0.35415532 2 14 O 0.73699801 0.82761606 0.35576723 1 15 Zn 0.93650364 0.82233631 0.35351910 2 16 O 0.23734432 0.82827397 0.35903660 1 17 Zn 0.42861572 0.82823271 0.35235211 2 18 O 0.73602719 0.49525115 0.35552244 1 19 Zn 0.93500337 0.49975282 0.35114196 2 20 O 0.23525267 0.49525571 0.33838402 1 21 Zn 0.42594520 0.49410245 0.34862341 2 22 O 0.73463996 0.16193606 0.35557256 1 23 Zn 0.93228845 0.16154162 0.35187325 2 24 O 0.49398174 0.16148391 0.28681790 1 25 Zn 0.99279001 0.82722294 0.28651268 1 26 Zn 0.49394000 0.82983269 0.28639795 1 27 Zn 0.97505055 0.49572806 0.28313377 1 28 Zn 0.49577809 0.49444112 0.28363115 1 29 Zn 0.99361377 0.16234582 0.28617611 1 30 Zn 0.18713252 0.16643143 0.29056633 2 31 O 0.68651420 0.82999543 0.28882789 2 32 O 0.18599014 0.82621869 0.29222823 2 33 O 0.68835448 0.49525979 0.28814716 2 34 O 0.17125836 0.49807691 0.27908490 2 35 O 0.68634407 0.16008408 0.28834992 2 36 O 0.23567712 0.99508369 0.25475008 1 37 Zn 0.43073174 0.99562915 0.25339802 2 38 O 0.73514437 0.66342495 0.25222849 1 39 Zn 0.92939066 0.66710445 0.25187780 2 40 O 0.24350668 0.67168967 0.25140030 1 41 Zn 0.43562928 0.66349594 0.25278853 2 42 O 0.73526588 0.32679545 0.25220485 1 43 Zn 0.92996510 0.32420399 0.25206379 2 44 O 0.24344111 0.32576099 0.25129386 1 45 Zn 0.43549826 0.32688382 0.25259117 2 46 O 0.74390989 0.99493089 0.25228318 1 47 Zn 0.93844852 0.99484748 0.25333980 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28187839 0.47566468 0.42169377 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 54 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 0.6612 D Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5579 -92231.5631 -92231.5712 0.0087 -3.5209 Dipole moment in unit cell = 0.0000 0.0000 0.4189 D Electric field for dipole correction = -0.000000 -0.000000 -0.000202 Ry/Bohr/e siesta: 2 -92231.5602 -92231.5580 -92231.5661 0.0066 -3.5178 Dipole moment in unit cell = 0.0000 0.0000 0.6326 D Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e siesta: 3 -92231.5578 -92231.5624 -92231.5705 0.0076 -3.5204 Dipole moment in unit cell = 0.0000 0.0000 0.6257 D Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e siesta: 4 -92231.5579 -92231.5611 -92231.5692 0.0054 -3.5208 Dipole moment in unit cell = 0.0000 0.0000 0.6400 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 5 -92231.5578 -92231.5588 -92231.5669 0.0017 -3.5222 Dipole moment in unit cell = 0.0000 0.0000 0.6378 D Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e siesta: 6 -92231.5579 -92231.5580 -92231.5661 0.0003 -3.5210 Dipole moment in unit cell = 0.0000 0.0000 0.6380 D Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e siesta: E_KS(eV) = -92231.5580 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.283446 -4.656291 -0.092608 ---------------------------------------- Max 1.386273 Res 0.352378 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.079762 constrained Stress-tensor-Voigt (kbar): -20.89 -28.92 -13.39 -0.29 -0.46 1.20 (Free)E + p*V (eV/cell) -92191.5912 Target enthalpy (eV/cell) -92231.5661 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.224 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.211 2 11.250 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.192 0.236 3 11.198 0.479 0.203 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.236 0.156 0.215 4 11.317 0.526 0.196 1.977 1.976 1.977 1.976 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.222 0.247 5 11.216 0.470 0.210 1.979 1.981 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.232 0.174 0.222 6 11.224 0.470 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.214 0.409 0.204 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.234 0.224 15 11.211 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.214 17 11.235 0.418 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.225 0.238 0.228 19 11.215 0.376 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.208 0.370 0.274 1.985 1.977 1.961 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.211 0.236 23 11.204 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.211 25 11.210 0.401 0.206 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.213 0.399 0.212 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.226 27 11.213 0.394 0.212 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.231 28 11.190 0.375 0.222 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.236 0.223 0.219 29 11.210 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.209 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.227 37 11.234 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.202 0.384 0.218 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.224 0.234 0.227 43 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.225 45 11.194 0.375 0.221 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.226 47 11.210 0.412 0.199 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 49 11.176 0.350 0.231 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.174 0.334 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.169 0.333 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.173 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.176 0.341 0.236 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.229 0.229 67 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.883 -0.046 1.705 1.855 1.647 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.713 1.834 -0.026 1.745 1.728 1.669 -0.100 -0.091 -0.073 0.007 0.005 0.004 0.005 0.005 9 6.785 1.877 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.739 1.831 -0.028 1.761 1.738 1.687 -0.103 -0.092 -0.080 0.007 0.005 0.004 0.006 0.005 11 6.785 1.884 -0.047 1.702 1.863 1.652 -0.083 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.775 1.886 -0.047 1.662 1.877 1.669 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.799 1.872 -0.047 1.736 1.737 1.771 -0.098 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.793 1.876 -0.049 1.713 1.733 1.784 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.811 1.870 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.803 1.874 -0.049 1.724 1.722 1.801 -0.092 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.768 1.880 -0.052 1.757 1.717 1.734 -0.103 -0.099 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.810 1.874 -0.051 1.713 1.741 1.802 -0.090 -0.100 -0.113 0.009 0.007 0.005 0.008 0.007 31 6.795 1.864 -0.043 1.764 1.722 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.798 1.865 -0.044 1.766 1.736 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.787 1.865 -0.042 1.766 1.705 1.766 -0.104 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.814 1.863 -0.046 1.779 1.716 1.776 -0.110 -0.091 -0.109 0.008 0.007 0.006 0.008 0.006 36 6.801 1.864 -0.044 1.763 1.739 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.801 1.860 -0.041 1.755 1.744 1.757 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 40 6.821 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.816 1.860 -0.044 1.757 1.759 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.818 1.860 -0.044 1.751 1.750 1.781 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.759 1.761 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.812 1.862 -0.044 1.756 1.748 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.858 -0.044 1.763 1.743 1.779 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.769 1.757 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.828 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.672 1.316 0.013 0.226 0.369 0.310 0.050 0.019 0.050 0.063 0.060 0.067 0.053 0.076 mulliken: Qtot = 867.000 cgvc: Finished line minimization 22. Mean atomic displacement = 0.0030 * Maximum dynamic memory allocated = 907 MB siesta: ============================== Begin CG move = 54 ============================== outcoor: Atomic coordinates (fractional): 1.01419666 0.65984271 0.37994251 1 1 Zn 0.50481867 0.65963549 0.37713429 1 2 Zn 0.99695833 0.32968337 0.37700700 1 3 Zn 0.50371437 0.33881980 0.38717034 1 4 Zn 1.00529947 0.99464673 0.37718158 1 5 Zn 0.50604089 0.99619800 0.37689936 1 6 Zn 0.68448706 0.66109574 0.38787478 2 7 O 0.20084544 0.63162658 0.39254095 2 8 O 0.68795822 0.32930484 0.38814728 2 9 O 0.18617284 0.34785144 0.38767674 2 10 O 0.68660343 0.99432103 0.38789027 2 11 O 0.18601744 0.99701815 0.39010486 2 12 O 0.24473152 0.16079845 0.35617710 1 13 Zn 0.43632936 0.17100486 0.35414017 2 14 O 0.73700408 0.82760670 0.35578455 1 15 Zn 0.93656992 0.82234952 0.35356642 2 16 O 0.23719908 0.82805534 0.35903438 1 17 Zn 0.42862008 0.82816246 0.35243485 2 18 O 0.73609257 0.49523677 0.35553477 1 19 Zn 0.93515104 0.49982007 0.35118949 2 20 O 0.23507885 0.49512071 0.33826153 1 21 Zn 0.42587479 0.49419273 0.34861854 2 22 O 0.73467002 0.16187362 0.35561458 1 23 Zn 0.93234002 0.16175629 0.35212220 2 24 O 0.49405971 0.16145953 0.28682887 1 25 Zn 0.99289287 0.82724138 0.28654137 1 26 Zn 0.49388782 0.82984438 0.28642798 1 27 Zn 0.97509501 0.49570314 0.28314827 1 28 Zn 0.49573069 0.49441113 0.28368200 1 29 Zn 0.99378736 0.16235067 0.28620265 1 30 Zn 0.18714907 0.16644228 0.29060783 2 31 O 0.68656012 0.82996969 0.28881148 2 32 O 0.18606579 0.82633505 0.29220489 2 33 O 0.68832850 0.49525412 0.28816101 2 34 O 0.17119027 0.49808068 0.27918359 2 35 O 0.68641240 0.16011112 0.28836187 2 36 O 0.23560461 0.99517157 0.25473302 1 37 Zn 0.43080472 0.99561430 0.25340121 2 38 O 0.73523543 0.66336532 0.25223400 1 39 Zn 0.92943940 0.66713331 0.25188439 2 40 O 0.24335882 0.67166115 0.25141389 1 41 Zn 0.43555663 0.66348987 0.25285201 2 42 O 0.73535494 0.32684704 0.25221799 1 43 Zn 0.93017130 0.32408307 0.25208581 2 44 O 0.24341375 0.32588581 0.25129807 1 45 Zn 0.43550369 0.32687685 0.25262710 2 46 O 0.74386776 0.99498067 0.25226929 1 47 Zn 0.93833104 0.99491187 0.25340738 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28227027 0.47555599 0.42173465 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 55 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 0.5529 D Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5587 -92231.5335 -92231.5416 0.0115 -3.5218 Dipole moment in unit cell = 0.0000 0.0000 1.3940 D Electric field for dipole correction = -0.000000 -0.000000 -0.000672 Ry/Bohr/e siesta: 2 -92231.5797 -92231.5535 -92231.5616 0.0225 -3.5491 Dipole moment in unit cell = 0.0000 0.0000 0.6538 D Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e siesta: 3 -92231.5583 -92231.5367 -92231.5446 0.0100 -3.5234 Dipole moment in unit cell = 0.0000 0.0000 0.6493 D Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e siesta: 4 -92231.5583 -92231.5367 -92231.5448 0.0100 -3.5233 Dipole moment in unit cell = 0.0000 0.0000 0.6296 D Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e siesta: 5 -92231.5582 -92231.5503 -92231.5584 0.0036 -3.5185 Dipole moment in unit cell = 0.0000 0.0000 0.5867 D Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e siesta: 6 -92231.5583 -92231.5550 -92231.5631 0.0014 -3.5196 Dipole moment in unit cell = 0.0000 0.0000 0.6316 D Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e siesta: 7 -92231.5581 -92231.5565 -92231.5646 0.0007 -3.5217 Dipole moment in unit cell = 0.0000 0.0000 0.6241 D Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e siesta: 8 -92231.5581 -92231.5574 -92231.5654 0.0003 -3.5213 Dipole moment in unit cell = 0.0000 0.0000 0.6298 D Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e siesta: E_KS(eV) = -92231.5579 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.201364 -4.622216 -0.154257 ---------------------------------------- Max 1.385743 Res 0.352549 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.094968 constrained Stress-tensor-Voigt (kbar): -20.88 -28.95 -13.34 -0.30 -0.50 1.17 (Free)E + p*V (eV/cell) -92191.6147 Target enthalpy (eV/cell) -92231.5660 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.224 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.212 2 11.249 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.192 0.236 3 11.198 0.478 0.203 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.235 0.156 0.215 4 11.317 0.526 0.196 1.977 1.976 1.977 1.976 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.223 0.247 5 11.216 0.470 0.210 1.979 1.981 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.232 0.174 0.222 6 11.224 0.469 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.215 0.410 0.204 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.234 0.224 15 11.212 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.214 17 11.234 0.418 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.225 0.238 0.228 19 11.215 0.376 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.206 0.369 0.275 1.985 1.977 1.961 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.211 0.236 23 11.203 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.211 25 11.210 0.401 0.206 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.213 0.399 0.212 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.226 27 11.214 0.394 0.212 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.231 28 11.190 0.375 0.222 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.223 0.219 29 11.209 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.209 0.390 0.216 1.981 1.974 1.978 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.227 37 11.234 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.224 0.232 0.227 39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.224 41 11.202 0.384 0.218 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.223 0.234 0.227 43 11.204 0.390 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.225 45 11.194 0.375 0.221 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.226 47 11.210 0.412 0.199 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 49 11.176 0.350 0.231 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.175 0.335 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.169 0.333 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.173 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.177 0.342 0.236 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.229 67 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.883 -0.046 1.705 1.855 1.648 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.712 1.834 -0.025 1.745 1.727 1.668 -0.100 -0.091 -0.073 0.007 0.005 0.004 0.005 0.005 9 6.785 1.877 -0.044 1.698 1.856 1.670 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.738 1.831 -0.028 1.761 1.737 1.687 -0.103 -0.092 -0.080 0.007 0.005 0.004 0.006 0.005 11 6.785 1.884 -0.047 1.702 1.863 1.652 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.775 1.886 -0.047 1.662 1.876 1.669 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.736 1.737 1.771 -0.097 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.794 1.876 -0.049 1.713 1.733 1.784 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.870 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.803 1.874 -0.049 1.725 1.722 1.801 -0.092 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.767 1.879 -0.052 1.757 1.717 1.734 -0.103 -0.099 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.810 1.874 -0.050 1.712 1.741 1.801 -0.089 -0.101 -0.113 0.009 0.007 0.005 0.008 0.007 31 6.795 1.864 -0.043 1.764 1.722 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.798 1.865 -0.044 1.766 1.736 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.787 1.865 -0.042 1.766 1.706 1.766 -0.104 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.815 1.864 -0.046 1.780 1.716 1.777 -0.111 -0.091 -0.109 0.008 0.007 0.006 0.008 0.006 36 6.801 1.864 -0.044 1.762 1.739 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.801 1.860 -0.041 1.755 1.744 1.757 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 40 6.820 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.816 1.860 -0.044 1.757 1.759 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.818 1.860 -0.044 1.751 1.749 1.781 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.759 1.761 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.812 1.862 -0.044 1.756 1.747 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.858 -0.044 1.763 1.743 1.779 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.829 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.672 1.316 0.013 0.226 0.370 0.310 0.050 0.018 0.050 0.063 0.060 0.067 0.053 0.076 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 907 MB siesta: ============================== Begin CG move = 55 ============================== outcoor: Atomic coordinates (fractional): 1.01419625 0.65982435 0.37991996 1 1 Zn 0.50474210 0.65966461 0.37712518 1 2 Zn 0.99688213 0.32959196 0.37699347 1 3 Zn 0.50365570 0.33876736 0.38715800 1 4 Zn 1.00531371 0.99465181 0.37717322 1 5 Zn 0.50600104 0.99621501 0.37690481 1 6 Zn 0.68444174 0.66114126 0.38787440 2 7 O 0.20073854 0.63165462 0.39254615 2 8 O 0.68792992 0.32931532 0.38813102 2 9 O 0.18602271 0.34783469 0.38768578 2 10 O 0.68658479 0.99432177 0.38788801 2 11 O 0.18596135 0.99713627 0.39010290 2 12 O 0.24471828 0.16088687 0.35617963 1 13 Zn 0.43625754 0.17098247 0.35414634 2 14 O 0.73700161 0.82761052 0.35577749 1 15 Zn 0.93654289 0.82234413 0.35354713 2 16 O 0.23725830 0.82814447 0.35903528 1 17 Zn 0.42861830 0.82819110 0.35240111 2 18 O 0.73606592 0.49524263 0.35552974 1 19 Zn 0.93509084 0.49979265 0.35117011 2 20 O 0.23514971 0.49517575 0.33831147 1 21 Zn 0.42590349 0.49415592 0.34862053 2 22 O 0.73465777 0.16189908 0.35559745 1 23 Zn 0.93231900 0.16166877 0.35202071 2 24 O 0.49402792 0.16146947 0.28682440 1 25 Zn 0.99285093 0.82723386 0.28652968 1 26 Zn 0.49390910 0.82983961 0.28641574 1 27 Zn 0.97507688 0.49571330 0.28314236 1 28 Zn 0.49575001 0.49442336 0.28366127 1 29 Zn 0.99371659 0.16234869 0.28619183 1 30 Zn 0.18714232 0.16643785 0.29059091 2 31 O 0.68654140 0.82998018 0.28881817 2 32 O 0.18603495 0.82628761 0.29221441 2 33 O 0.68833909 0.49525643 0.28815537 2 34 O 0.17121803 0.49807914 0.27914335 2 35 O 0.68638454 0.16010010 0.28835700 2 36 O 0.23563417 0.99513574 0.25473997 1 37 Zn 0.43077497 0.99562036 0.25339990 2 38 O 0.73519830 0.66338963 0.25223175 1 39 Zn 0.92941953 0.66712154 0.25188170 2 40 O 0.24341910 0.67167278 0.25140835 1 41 Zn 0.43558625 0.66349234 0.25282613 2 42 O 0.73531863 0.32682600 0.25221263 1 43 Zn 0.93008723 0.32413237 0.25207683 2 44 O 0.24342491 0.32583492 0.25129635 1 45 Zn 0.43550147 0.32687969 0.25261245 2 46 O 0.74388494 0.99496037 0.25227495 1 47 Zn 0.93837894 0.99488562 0.25337982 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28211050 0.47560030 0.42171798 3 97 Al superc: Internal auxiliary supercell: 3 x 3 x 1 = 9 superc: Number of atoms, orbitals, and projectors: 873 12213 13968 outcell: Unit cell vectors (Ang): 10.400000 0.000000 0.000000 -0.000000 9.744000 0.000000 -0.000000 -0.000000 30.000000 outcell: Cell vector modules (Ang) : 10.400000 9.744000 30.000000 outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 outcell: Cell volume (Ang**3) : 3040.1280 New_DM. Step: 56 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 0.6650 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5584 -92231.5681 -92231.5762 0.0141 -3.5212 Dipole moment in unit cell = 0.0000 0.0000 0.3142 D Electric field for dipole correction = -0.000000 -0.000000 -0.000151 Ry/Bohr/e siesta: 2 -92231.5631 -92231.5583 -92231.5664 0.0093 -3.5176 Dipole moment in unit cell = 0.0000 0.0000 0.6228 D Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e siesta: 3 -92231.5584 -92231.5668 -92231.5750 0.0122 -3.5205 Dipole moment in unit cell = 0.0000 0.0000 0.6133 D Electric field for dipole correction = -0.000000 -0.000000 -0.000296 Ry/Bohr/e siesta: 4 -92231.5584 -92231.5650 -92231.5731 0.0096 -3.5208 Dipole moment in unit cell = 0.0000 0.0000 0.6357 D Electric field for dipole correction = -0.000000 -0.000000 -0.000306 Ry/Bohr/e siesta: 5 -92231.5584 -92231.5602 -92231.5683 0.0027 -3.5229 Dipole moment in unit cell = 0.0000 0.0000 0.6339 D Electric field for dipole correction = -0.000000 -0.000000 -0.000306 Ry/Bohr/e siesta: 6 -92231.5584 -92231.5587 -92231.5668 0.0005 -3.5212 Dipole moment in unit cell = 0.0000 0.0000 0.6321 D Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e siesta: 7 -92231.5583 -92231.5586 -92231.5667 0.0005 -3.5211 Dipole moment in unit cell = 0.0000 0.0000 0.6334 D Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e siesta: E_KS(eV) = -92231.5583 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.223487 -4.637836 -0.137762 ---------------------------------------- Max 1.385995 Res 0.352386 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.028244 constrained Stress-tensor-Voigt (kbar): -20.89 -28.95 -13.36 -0.30 -0.49 1.18 (Free)E + p*V (eV/cell) -92191.5923 Target enthalpy (eV/cell) -92231.5664 mulliken: Mulliken Atomic and Orbital Populations: Species: Zn Atom Qatom Qorb 4s 4s 3dxy 3dyz 3dz2 3dxz 3dx2-y2 3dxy 3dyz 3dz2 3dxz 3dx2-y2 4Ppy 4Ppz 4Ppx 1 11.224 0.505 0.200 1.975 1.979 1.976 1.977 1.975 0.007 0.005 0.003 0.004 0.009 0.239 0.160 0.212 2 11.249 0.460 0.224 1.977 1.978 1.973 1.974 1.969 0.008 0.005 0.003 0.005 0.008 0.237 0.192 0.236 3 11.198 0.478 0.203 1.977 1.978 1.974 1.982 1.973 0.007 0.005 0.002 0.002 0.009 0.235 0.156 0.215 4 11.317 0.526 0.196 1.977 1.976 1.977 1.976 1.967 0.008 0.006 0.004 0.007 0.008 0.221 0.223 0.247 5 11.216 0.470 0.210 1.979 1.981 1.973 1.981 1.972 0.007 0.004 0.002 0.002 0.008 0.232 0.174 0.222 6 11.224 0.469 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.228 13 11.215 0.410 0.204 1.982 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.234 0.224 15 11.212 0.378 0.222 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.214 17 11.235 0.418 0.208 1.981 1.976 1.976 1.983 1.973 0.003 0.006 0.007 0.005 0.006 0.225 0.238 0.228 19 11.215 0.376 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 21 11.207 0.370 0.275 1.985 1.977 1.961 1.973 1.976 0.003 0.008 0.006 0.006 0.005 0.214 0.211 0.236 23 11.203 0.371 0.224 1.983 1.973 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.242 0.242 0.211 25 11.210 0.401 0.206 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.228 26 11.213 0.399 0.212 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.226 27 11.213 0.394 0.212 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.231 28 11.190 0.376 0.222 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.223 0.219 29 11.209 0.377 0.225 1.981 1.975 1.977 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.233 30 11.209 0.390 0.217 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.227 37 11.234 0.449 0.182 1.984 1.975 1.976 1.982 1.975 0.004 0.006 0.007 0.005 0.006 0.224 0.232 0.227 39 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.232 0.225 41 11.201 0.384 0.218 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.006 0.006 0.224 0.234 0.227 43 11.203 0.389 0.211 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.225 45 11.194 0.375 0.221 1.981 1.977 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.223 0.233 0.226 47 11.210 0.412 0.199 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 49 11.176 0.350 0.231 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.168 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 51 11.174 0.335 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 52 11.169 0.333 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.224 53 11.173 0.332 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.177 0.342 0.236 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 61 11.156 0.311 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 63 11.155 0.310 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.228 0.229 65 11.158 0.312 0.251 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.229 0.229 67 11.154 0.308 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 69 11.151 0.306 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.228 71 11.154 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 73 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.218 74 11.192 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 75 11.193 0.339 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.220 76 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 77 11.192 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.243 0.219 78 11.193 0.339 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 0.244 0.219 85 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 89 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.168 0.229 95 11.210 0.481 0.191 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.883 -0.046 1.705 1.855 1.648 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 8 6.712 1.834 -0.025 1.745 1.728 1.669 -0.100 -0.091 -0.073 0.007 0.005 0.004 0.005 0.005 9 6.785 1.877 -0.044 1.698 1.857 1.670 -0.082 -0.134 -0.086 0.007 0.005 0.006 0.006 0.005 10 6.739 1.831 -0.028 1.761 1.737 1.687 -0.103 -0.092 -0.080 0.007 0.005 0.004 0.006 0.005 11 6.785 1.884 -0.047 1.702 1.863 1.652 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.775 1.886 -0.047 1.662 1.876 1.669 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 14 6.798 1.872 -0.047 1.736 1.737 1.771 -0.097 -0.102 -0.104 0.008 0.006 0.005 0.008 0.006 16 6.794 1.876 -0.049 1.713 1.733 1.784 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.870 -0.049 1.733 1.754 1.776 -0.097 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.803 1.874 -0.049 1.725 1.722 1.801 -0.092 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 22 6.767 1.880 -0.052 1.757 1.717 1.734 -0.103 -0.099 -0.099 0.007 0.006 0.007 0.008 0.006 24 6.810 1.874 -0.050 1.712 1.741 1.801 -0.090 -0.101 -0.113 0.009 0.007 0.005 0.008 0.007 31 6.795 1.864 -0.043 1.764 1.722 1.763 -0.104 -0.101 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.798 1.865 -0.044 1.766 1.736 1.749 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.787 1.865 -0.042 1.766 1.706 1.766 -0.104 -0.099 -0.102 0.007 0.005 0.006 0.008 0.005 34 6.803 1.868 -0.046 1.760 1.741 1.756 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 35 6.815 1.864 -0.046 1.780 1.716 1.777 -0.111 -0.091 -0.109 0.008 0.007 0.006 0.008 0.006 36 6.801 1.864 -0.044 1.762 1.739 1.754 -0.102 -0.105 -0.102 0.007 0.006 0.006 0.008 0.005 38 6.801 1.860 -0.041 1.755 1.744 1.757 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 40 6.821 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 42 6.816 1.860 -0.044 1.757 1.759 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 44 6.818 1.860 -0.044 1.751 1.750 1.781 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 46 6.820 1.861 -0.045 1.759 1.761 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.812 1.862 -0.044 1.756 1.747 1.768 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.820 1.858 -0.044 1.763 1.743 1.779 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 57 6.833 1.858 -0.045 1.770 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.046 1.770 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.828 1.858 -0.045 1.768 1.755 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 62 6.843 1.860 -0.048 1.767 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.842 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.768 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.859 -0.048 1.766 1.778 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.767 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 79 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 80 6.831 1.870 -0.051 1.763 1.720 1.812 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 6.834 1.870 -0.052 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 82 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 83 6.834 1.870 -0.051 1.764 1.721 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.870 -0.052 1.765 1.722 1.816 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 88 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 92 6.776 1.865 -0.038 1.712 1.875 1.642 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.776 1.865 -0.038 1.712 1.875 1.643 -0.083 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 Species: Al Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz 3Pdz2 3Pdxz 3Pdx2-y2 97 2.672 1.316 0.013 0.226 0.370 0.310 0.050 0.019 0.050 0.063 0.060 0.067 0.053 0.076 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 908 MB outcoor: Relaxed atomic coordinates (fractional): 1.01419625 0.65982435 0.37991996 1 1 Zn 0.50474210 0.65966461 0.37712518 1 2 Zn 0.99688213 0.32959196 0.37699347 1 3 Zn 0.50365570 0.33876736 0.38715800 1 4 Zn 1.00531371 0.99465181 0.37717322 1 5 Zn 0.50600104 0.99621501 0.37690481 1 6 Zn 0.68444174 0.66114126 0.38787440 2 7 O 0.20073854 0.63165462 0.39254615 2 8 O 0.68792992 0.32931532 0.38813102 2 9 O 0.18602271 0.34783469 0.38768578 2 10 O 0.68658479 0.99432177 0.38788801 2 11 O 0.18596135 0.99713627 0.39010290 2 12 O 0.24471828 0.16088687 0.35617963 1 13 Zn 0.43625754 0.17098247 0.35414634 2 14 O 0.73700161 0.82761052 0.35577749 1 15 Zn 0.93654289 0.82234413 0.35354713 2 16 O 0.23725830 0.82814447 0.35903528 1 17 Zn 0.42861830 0.82819110 0.35240111 2 18 O 0.73606592 0.49524263 0.35552974 1 19 Zn 0.93509084 0.49979265 0.35117011 2 20 O 0.23514971 0.49517575 0.33831147 1 21 Zn 0.42590349 0.49415592 0.34862053 2 22 O 0.73465777 0.16189908 0.35559745 1 23 Zn 0.93231900 0.16166877 0.35202071 2 24 O 0.49402792 0.16146947 0.28682440 1 25 Zn 0.99285093 0.82723386 0.28652968 1 26 Zn 0.49390910 0.82983961 0.28641574 1 27 Zn 0.97507688 0.49571330 0.28314236 1 28 Zn 0.49575001 0.49442336 0.28366127 1 29 Zn 0.99371659 0.16234869 0.28619183 1 30 Zn 0.18714232 0.16643785 0.29059091 2 31 O 0.68654140 0.82998018 0.28881817 2 32 O 0.18603495 0.82628761 0.29221441 2 33 O 0.68833909 0.49525643 0.28815537 2 34 O 0.17121803 0.49807914 0.27914335 2 35 O 0.68638454 0.16010010 0.28835700 2 36 O 0.23563417 0.99513574 0.25473997 1 37 Zn 0.43077497 0.99562036 0.25339990 2 38 O 0.73519830 0.66338963 0.25223175 1 39 Zn 0.92941953 0.66712154 0.25188170 2 40 O 0.24341910 0.67167278 0.25140835 1 41 Zn 0.43558625 0.66349234 0.25282613 2 42 O 0.73531863 0.32682600 0.25221263 1 43 Zn 0.93008723 0.32413237 0.25207683 2 44 O 0.24342491 0.32583492 0.25129635 1 45 Zn 0.43550147 0.32687969 0.25261245 2 46 O 0.74388494 0.99496037 0.25227495 1 47 Zn 0.93837894 0.99488562 0.25337982 2 48 O 0.49110000 0.99794746 0.18753083 1 49 Zn 0.99110000 0.66461412 0.18753083 1 50 Zn 0.49110000 0.66461412 0.18753083 1 51 Zn 0.99110000 0.33128079 0.18753083 1 52 Zn 0.49110000 0.33128079 0.18753083 1 53 Zn 0.99110000 0.99794746 0.18753083 1 54 Zn 0.18140500 0.99794745 0.18752333 2 55 O 0.68140500 0.66461412 0.18752333 2 56 O 0.18140500 0.66461412 0.18752333 2 57 O 0.68140500 0.33128079 0.18752333 2 58 O 0.18140500 0.33128079 0.18752333 2 59 O 0.68140500 0.99794745 0.18752333 2 60 O 0.24110000 0.16461412 0.15627820 1 61 Zn 0.43139500 0.16461412 0.15627820 2 62 O 0.74110000 0.83128079 0.15627820 1 63 Zn 0.93139500 0.83128079 0.15627820 2 64 O 0.24110000 0.83128079 0.15627820 1 65 Zn 0.43139500 0.83128079 0.15627820 2 66 O 0.74110000 0.49794745 0.15627820 1 67 Zn 0.93139500 0.49794745 0.15627820 2 68 O 0.24110000 0.49794745 0.15627820 1 69 Zn 0.43139500 0.49794745 0.15627820 2 70 O 0.74110000 0.16461412 0.15627820 1 71 Zn 0.93139500 0.16461412 0.15627820 2 72 O 0.49110000 0.16461412 0.09376917 1 73 Zn 0.99110000 0.83128079 0.09376917 1 74 Zn 0.49110000 0.83128079 0.09376917 1 75 Zn 0.99110000 0.49794745 0.09376917 1 76 Zn 0.49110000 0.49794745 0.09376917 1 77 Zn 0.99110000 0.16461412 0.09376917 1 78 Zn 0.18140500 0.16461412 0.09376167 2 79 O 0.68140500 0.83128079 0.09376167 2 80 O 0.18140500 0.83128079 0.09376167 2 81 O 0.68140500 0.49794745 0.09376167 2 82 O 0.18140500 0.49794745 0.09376167 2 83 O 0.68140500 0.16461412 0.09376167 2 84 O 0.24110000 0.99794746 0.06251653 1 85 Zn 0.43139500 0.99794746 0.06251653 2 86 O 0.74110000 0.66461412 0.06251653 1 87 Zn 0.93139500 0.66461412 0.06251653 2 88 O 0.24110000 0.66461412 0.06251653 1 89 Zn 0.43139500 0.66461412 0.06251653 2 90 O 0.74110000 0.33128079 0.06251653 1 91 Zn 0.93139500 0.33128079 0.06251653 2 92 O 0.24110000 0.33128079 0.06251653 1 93 Zn 0.43139500 0.33128079 0.06251653 2 94 O 0.74110000 0.00000000 0.06251653 1 95 Zn 0.93139500 0.99794746 0.06251653 2 96 O 0.28211050 0.47560030 0.42171798 3 97 Al coxmol: Writing XMOL coordinates into file pos9.xyz Writing WFSX for COOP/COHP in pos9.fullBZ.WFSX siesta: PDOS info: siesta: e1, e2, sigma, nhist: -15.00 eV 10.00 eV 0.01 eV 2500 siesta: Program's energy decomposition (eV): siesta: Ebs = -9290.457744 siesta: Eions = 108323.122126 siesta: Ena = 8947.755529 siesta: Ekin = 89436.045109 siesta: Enl = -66766.662557 siesta: DEna = -174.393221 siesta: DUscf = 40.510368 siesta: DUext = 0.001035 siesta: Exc = -15391.692430 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -92231.558323 siesta: Etot = -92231.558294 siesta: FreeEng = -92231.566382 siesta: Final energy (eV): siesta: Band Struct. = -9290.457744 siesta: Kinetic = 89436.045109 siesta: Hartree = 666568.090716 siesta: Ext. field = 0.001035 siesta: Exch.-corr. = -15391.692430 siesta: Ion-electron =-1411949.663558 siesta: Ion-ion = 579105.660835 siesta: Ekinion = 0.000000 siesta: Total = -92231.558294 siesta: Atomic forces (eV/Ang): siesta: 1 0.012725 0.000423 0.000208 siesta: 2 -0.005515 0.005028 -0.001431 siesta: 3 0.000396 0.006257 0.008730 siesta: 4 -0.007541 0.011281 -0.001339 siesta: 5 0.002754 -0.000084 0.005010 siesta: 6 -0.006165 0.002832 0.008642 siesta: 7 0.008311 -0.003138 -0.000667 siesta: 8 0.009194 -0.016267 0.004286 siesta: 9 0.000380 -0.000031 0.005200 siesta: 10 0.022886 -0.019048 -0.006028 siesta: 11 0.008782 0.000788 -0.002865 siesta: 12 0.003489 -0.006092 -0.001434 siesta: 13 -0.004446 -0.000371 0.024177 siesta: 14 -0.001427 0.001295 0.004045 siesta: 15 0.005738 -0.001905 -0.001316 siesta: 16 -0.002076 -0.006633 0.000321 siesta: 17 0.000056 -0.000348 0.000489 siesta: 18 0.002375 -0.005147 0.007835 siesta: 19 0.009373 -0.001286 -0.001227 siesta: 20 0.002105 0.011212 0.003680 siesta: 21 0.024320 -0.000825 0.028244 siesta: 22 -0.000336 -0.002851 0.011596 siesta: 23 -0.000443 0.001950 -0.000340 siesta: 24 0.008371 -0.004252 -0.008049 siesta: 25 0.001227 -0.003267 0.008236 siesta: 26 0.003615 -0.005274 0.007626 siesta: 27 0.000714 0.003063 -0.001581 siesta: 28 -0.006421 0.001551 0.002430 siesta: 29 0.006051 0.001236 0.009118 siesta: 30 -0.012464 0.002673 0.014742 siesta: 31 -0.003542 0.001221 -0.006740 siesta: 32 -0.006922 -0.000177 -0.004244 siesta: 33 -0.005279 0.001054 -0.001457 siesta: 34 0.006289 -0.004973 0.000161 siesta: 35 -0.012851 -0.002364 -0.013080 siesta: 36 0.012599 0.004524 0.000523 siesta: 37 0.014806 0.004873 0.006988 siesta: 38 -0.002928 -0.001344 0.006890 siesta: 39 -0.000786 -0.000945 -0.002643 siesta: 40 0.005342 0.001944 0.003066 siesta: 41 -0.003441 0.008633 -0.001613 siesta: 42 -0.003955 -0.001579 -0.006936 siesta: 43 0.003519 -0.000556 0.002675 siesta: 44 0.000948 0.008068 -0.004960 siesta: 45 0.003332 -0.006036 -0.010172 siesta: 46 -0.007619 0.003446 -0.008019 siesta: 47 -0.013881 -0.002496 0.003514 siesta: 48 0.001356 -0.015063 -0.000494 siesta: 49 -0.257577 -0.126698 0.517647 siesta: 50 -0.186559 -0.110366 0.278916 siesta: 51 -0.149742 -0.094003 0.186767 siesta: 52 -0.175419 -0.153522 0.292357 siesta: 53 -0.152268 -0.188989 0.169535 siesta: 54 -0.163361 -0.148541 0.288792 siesta: 55 0.325680 -0.091928 1.107100 siesta: 56 0.170566 -0.087098 0.589522 siesta: 57 0.291678 0.078802 0.606964 siesta: 58 0.189375 -0.056241 0.578050 siesta: 59 0.272035 -0.170424 0.554488 siesta: 60 0.301751 -0.073949 0.780766 siesta: 61 0.313456 -0.162588 0.110468 siesta: 62 0.089341 -0.067102 0.570667 siesta: 63 0.328654 -0.129568 0.083369 siesta: 64 0.075031 -0.042594 0.549811 siesta: 65 0.306143 -0.094449 0.078961 siesta: 66 0.079316 -0.077364 0.595749 siesta: 67 0.331238 -0.129305 0.116849 siesta: 68 0.085259 -0.077126 0.585680 siesta: 69 0.295443 -0.135424 0.133468 siesta: 70 0.070392 -0.067848 0.614001 siesta: 71 0.332736 -0.139377 0.135774 siesta: 72 0.065658 -0.092055 0.556000 siesta: 73 -0.727853 -0.133703 -1.080291 siesta: 74 -0.718907 -0.126375 -1.074458 siesta: 75 -0.675464 -0.128130 -1.091335 siesta: 76 -0.707572 -0.121803 -1.087680 siesta: 77 -0.697822 -0.125416 -1.100546 siesta: 78 -0.692396 -0.139290 -1.074896 siesta: 79 0.064393 -0.058536 -0.823841 siesta: 80 0.098921 0.039769 -0.871647 siesta: 81 0.066009 -0.057834 -0.827339 siesta: 82 0.058559 -0.073817 -0.808698 siesta: 83 0.065151 -0.061548 -0.800918 siesta: 84 0.011471 0.061400 -0.756583 siesta: 85 1.366002 -0.134379 0.430345 siesta: 86 -0.510079 -0.054176 -0.243633 siesta: 87 1.370025 -0.097040 0.433332 siesta: 88 -0.505293 -0.071689 -0.244463 siesta: 89 1.368140 -0.124957 0.428561 siesta: 90 -0.516838 -0.068334 -0.241010 siesta: 91 1.377090 -0.104241 0.423181 siesta: 92 -0.521279 -0.064419 -0.247297 siesta: 93 1.367281 -0.139801 0.431224 siesta: 94 -0.506161 -0.058525 -0.241037 siesta: 95 1.385995 -0.285642 0.418603 siesta: 96 -0.516325 -0.044826 -0.251070 siesta: 97 0.008597 0.002231 -0.009766 siesta: ---------------------------------------- siesta: Tot 4.223487 -4.637836 -0.137762 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.013039 -0.000186 0.000738 siesta: -0.000186 -0.018067 -0.000304 siesta: 0.000738 -0.000304 -0.008341 siesta: Cell volume = 3040.128000 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00014321 0.00014072 Ry/Bohr**3 siesta: 0.01314882 0.01292064 eV/Ang**3 siesta: 21.06696418 20.70137118 kBar (Free)E+ p_basis*V_orbitals = -92190.409015 (Free)Eharris+ p_basis*V_orbitals = -92190.408738 siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.249214 siesta: Electric dipole (Debye) = 0.000000 0.000000 0.633439 Dipole moment in unit cell = 0.0000 0.0000 0.6334 D Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e * Maximum dynamic memory allocated : Node 0 = 908 MB * Maximum memory occured during init_pulay_arrrays timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 91823.083 91823.083 100.00 timer: Setup 1 0.190 0.190 0.00 timer: bands 1 0.000 0.000 0.00 timer: writewave 2 25.438 50.876 0.06 timer: KSV_init 1 0.000 0.000 0.00 timer: IterMD 56 1629.385 91245.538 99.37 timer: hsparse 56 0.578 32.357 0.04 timer: overlap 56 0.256 14.313 0.02 timer: IterSCF 705 125.863 88733.727 96.64 timer: kinefsm 112 0.267 29.950 0.03 timer: nlefsm 112 1.733 194.115 0.21 timer: DHSCF 762 25.137 19154.282 20.86 timer: DHSCF1 1 0.111 0.111 0.00 timer: DHSCF2 56 13.246 741.796 0.81 timer: REORD 7736 0.005 40.463 0.04 timer: POISON 818 0.337 275.378 0.30 timer: DHSCF3 762 22.774 17353.442 18.90 timer: rhoofd 762 11.318 8624.577 9.39 timer: cellXC 762 1.872 1426.760 1.55 timer: vmat 761 9.095 6920.949 7.54 timer: MolMec 112 0.000 0.000 0.00 timer: diagon 705 101.457 71527.058 77.90 timer: c-eigval 3525 6.032 21262.201 23.16 timer: c-buildHS 3525 0.035 123.080 0.13 timer: cdiag 7060 7.181 50698.065 55.21 timer: cdiag1 7060 0.438 3089.200 3.36 timer: cdiag2 7060 1.396 9853.117 10.73 timer: cdiag3 7060 5.147 36338.098 39.57 timer: cdiag4 7060 0.200 1415.208 1.54 timer: c-eigvec 3530 8.392 29623.825 32.26 timer: c-buildD 3525 5.869 20688.034 22.53 timer: DHSCF4 56 18.634 1043.530 1.14 timer: dfscf 56 17.435 976.345 1.06 timer: overfsm 56 0.259 14.483 0.02 timer: pdos 1 512.812 512.812 0.56 timer: optical 1 0.000 0.000 0.00 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 84872.321 84872.321 100.00 elaps: Setup 1 0.263 0.263 0.00 elaps: bands 1 0.001 0.001 0.00 elaps: writewave 2 15.793 31.585 0.04 elaps: KSV_init 1 0.000 0.000 0.00 elaps: IterMD 56 1504.749 84265.926 99.29 elaps: hsparse 56 0.676 37.863 0.04 elaps: overlap 56 0.294 16.447 0.02 elaps: IterSCF 705 115.419 81370.112 95.87 elaps: kinefsm 112 0.309 34.575 0.04 elaps: nlefsm 112 2.004 224.392 0.26 elaps: DHSCF 762 29.204 22253.674 26.22 elaps: DHSCF1 1 0.111 0.111 0.00 elaps: DHSCF2 56 15.387 861.681 1.02 elaps: REORD 7736 0.006 46.408 0.05 elaps: POISON 818 0.388 317.767 0.37 elaps: DHSCF3 762 26.480 20178.102 23.77 elaps: rhoofd 762 13.187 10048.320 11.84 elaps: cellXC 762 2.172 1655.276 1.95 elaps: vmat 761 10.559 8035.191 9.47 elaps: MolMec 112 0.000 0.001 0.00 elaps: diagon 705 87.028 61354.528 72.29 elaps: c-eigval 3525 4.417 15568.981 18.34 elaps: c-buildHS 3525 0.040 141.870 0.17 elaps: cdiag 7060 5.284 37307.591 43.96 elaps: cdiag1 7060 0.169 1189.811 1.40 elaps: cdiag2 7060 0.595 4201.646 4.95 elaps: cdiag3 7060 4.447 31395.466 36.99 elaps: cdiag4 7060 0.073 517.726 0.61 elaps: c-eigvec 3530 6.227 21982.220 25.90 elaps: c-buildD 3525 6.760 23830.404 28.08 elaps: DHSCF4 56 21.354 1195.823 1.41 elaps: dfscf 56 19.997 1119.852 1.32 elaps: overfsm 56 0.303 16.969 0.02 elaps: pdos 1 558.563 558.563 0.66 elaps: optical 1 0.001 0.001 0.00 >> End of run: 5-SEP-2016 14:51:28