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: 1-SEP-2016 18:32:57 *********************** * WELCOME TO SIESTA * *********************** reinit: Reading from standard input ************************** Dump of input data file **************************** # Created by GDIS version 0.90.0 # SystemLabel pos2 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 0.592407941 0.328175423 0.433688277 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: pos2 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: 11.64269 6.04286 24.58657 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 0.59240794 0.32817542 0.43368828 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 = -9412.708481 siesta: Eions = 108323.122126 siesta: Ena = 8941.819190 siesta: Ekin = 89294.171617 siesta: Enl = -66749.115940 siesta: DEna = -0.002315 siesta: DUscf = 0.000000 siesta: DUext = 0.000000 siesta: Exc = -15382.808541 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -92301.733901 siesta: Etot = -92219.058115 siesta: FreeEng = -92219.058115 siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92301.7339 -92219.0581 -92219.0581 1.8638 -4.2670 timer: Routine,Calls,Time,% = IterSCF 1 86.419 98.09 elaps: Routine,Calls,Wall,% = IterSCF 1 66.765 97.40 Dipole moment in unit cell = 0.0000 0.0000 32.8279 D Electric field for dipole correction = -0.000000 -0.000000 -0.015822 Ry/Bohr/e siesta: 2 -92835.6272 -92083.9920 -92084.0002 7.8531 2.1980 Dipole moment in unit cell = 0.0000 0.0000 2.9223 D Electric field for dipole correction = -0.000000 -0.000000 -0.001408 Ry/Bohr/e siesta: 3 -92239.7448 -92225.6920 -92225.7230 1.4497 -3.8854 Dipole moment in unit cell = 0.0000 0.0000 5.9984 D Electric field for dipole correction = -0.000000 -0.000000 -0.002891 Ry/Bohr/e siesta: 4 -92248.3178 -92209.0344 -92209.0630 1.1410 -3.0965 Dipole moment in unit cell = 0.0000 0.0000 4.9379 D Electric field for dipole correction = -0.000000 -0.000000 -0.002380 Ry/Bohr/e siesta: 5 -92244.3065 -92210.2063 -92210.2710 1.1066 -3.3494 Dipole moment in unit cell = 0.0000 0.0000 0.0657 D Electric field for dipole correction = -0.000000 -0.000000 -0.000032 Ry/Bohr/e siesta: 6 -92240.4363 -92209.8586 -92209.9276 0.8557 -3.2559 Dipole moment in unit cell = -0.0000 -0.0000 -7.7306 D Electric field for dipole correction = 0.000000 0.000000 0.003726 Ry/Bohr/e siesta: 7 -92240.2880 -92210.2417 -92210.2670 0.8234 -3.1694 Dipole moment in unit cell = -0.0000 -0.0000 -7.4538 D Electric field for dipole correction = 0.000000 0.000000 0.003592 Ry/Bohr/e siesta: 8 -92241.1257 -92208.6545 -92208.7782 0.7786 -3.1592 Dipole moment in unit cell = -0.0000 -0.0000 -7.9901 D Electric field for dipole correction = 0.000000 0.000000 0.003851 Ry/Bohr/e siesta: 9 -92239.7431 -92207.3060 -92207.4239 0.7165 -3.3804 Dipole moment in unit cell = -0.0000 -0.0000 -10.2199 D Electric field for dipole correction = 0.000000 0.000000 0.004926 Ry/Bohr/e siesta: 10 -92239.5486 -92202.1260 -92202.2229 1.0924 -3.9297 Dipole moment in unit cell = -0.0000 -0.0000 -12.8711 D Electric field for dipole correction = 0.000000 0.000000 0.006203 Ry/Bohr/e siesta: 11 -92244.5206 -92197.3417 -92197.3798 1.1666 -4.4405 Dipole moment in unit cell = -0.0000 -0.0000 -10.0120 D Electric field for dipole correction = 0.000000 0.000000 0.004825 Ry/Bohr/e siesta: 12 -92244.0077 -92192.9649 -92193.0018 1.1147 -4.1961 Dipole moment in unit cell = -0.0000 -0.0000 -4.2627 D Electric field for dipole correction = 0.000000 0.000000 0.002054 Ry/Bohr/e siesta: 13 -92237.4645 -92193.3897 -92193.3994 0.9300 -3.9829 Dipole moment in unit cell = -0.0000 -0.0000 -3.3330 D Electric field for dipole correction = 0.000000 0.000000 0.001606 Ry/Bohr/e siesta: 14 -92236.5571 -92194.1725 -92194.1832 0.8268 -4.0468 Dipole moment in unit cell = -0.0000 -0.0000 -3.0856 D Electric field for dipole correction = 0.000000 0.000000 0.001487 Ry/Bohr/e siesta: 15 -92236.4554 -92194.8011 -92194.8142 0.8080 -4.0847 Dipole moment in unit cell = -0.0000 -0.0000 -3.0140 D Electric field for dipole correction = 0.000000 0.000000 0.001453 Ry/Bohr/e siesta: 16 -92236.2794 -92197.7934 -92197.8070 0.7354 -4.1701 Dipole moment in unit cell = -0.0000 -0.0000 -3.3589 D Electric field for dipole correction = 0.000000 0.000000 0.001619 Ry/Bohr/e siesta: 17 -92234.1031 -92200.0985 -92200.1103 0.5781 -4.1893 Dipole moment in unit cell = -0.0000 -0.0000 -1.1504 D Electric field for dipole correction = 0.000000 0.000000 0.000554 Ry/Bohr/e siesta: 18 -92229.1365 -92202.7715 -92202.7803 0.4997 -3.7830 Dipole moment in unit cell = -0.0000 -0.0000 -0.2131 D Electric field for dipole correction = 0.000000 0.000000 0.000103 Ry/Bohr/e siesta: 19 -92228.5776 -92203.8295 -92203.8383 0.4800 -3.6942 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: 20 -92228.6020 -92204.2218 -92204.2310 0.4738 -3.6983 Dipole moment in unit cell = 0.0000 0.0000 0.1794 D Electric field for dipole correction = -0.000000 -0.000000 -0.000086 Ry/Bohr/e siesta: 21 -92227.1811 -92212.7728 -92212.7817 0.3303 -3.5174 Dipole moment in unit cell = 0.0000 0.0000 0.5499 D Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e siesta: 22 -92227.0697 -92214.3179 -92214.3278 0.3016 -3.5018 Dipole moment in unit cell = 0.0000 0.0000 0.5124 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: 23 -92227.0725 -92214.2216 -92214.2325 0.3034 -3.5029 Dipole moment in unit cell = 0.0000 0.0000 0.2177 D Electric field for dipole correction = -0.000000 -0.000000 -0.000105 Ry/Bohr/e siesta: 24 -92226.7798 -92223.5857 -92223.5963 0.1268 -3.5029 Dipole moment in unit cell = 0.0000 0.0000 0.2253 D Electric field for dipole correction = -0.000000 -0.000000 -0.000109 Ry/Bohr/e siesta: 25 -92226.7906 -92225.4136 -92225.4386 0.0936 -3.5220 Dipole moment in unit cell = 0.0000 0.0000 0.6004 D Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e siesta: 26 -92226.7730 -92225.9197 -92225.9475 0.0920 -3.5720 Dipole moment in unit cell = 0.0000 0.0000 1.4941 D Electric field for dipole correction = -0.000000 -0.000000 -0.000720 Ry/Bohr/e siesta: 27 -92226.7389 -92225.2522 -92225.2806 0.0883 -3.6833 Dipole moment in unit cell = 0.0000 0.0000 1.7217 D Electric field for dipole correction = -0.000000 -0.000000 -0.000830 Ry/Bohr/e siesta: 28 -92226.7325 -92224.9138 -92224.9425 0.0887 -3.7063 Dipole moment in unit cell = 0.0000 0.0000 1.1865 D Electric field for dipole correction = -0.000000 -0.000000 -0.000572 Ry/Bohr/e siesta: 29 -92226.7629 -92224.2007 -92224.2295 0.0983 -3.5751 Dipole moment in unit cell = 0.0000 0.0000 1.2165 D Electric field for dipole correction = -0.000000 -0.000000 -0.000586 Ry/Bohr/e siesta: 30 -92226.7629 -92224.2843 -92224.3077 0.0963 -3.5782 Dipole moment in unit cell = 0.0000 0.0000 1.0763 D Electric field for dipole correction = -0.000000 -0.000000 -0.000519 Ry/Bohr/e siesta: 31 -92226.6985 -92226.0512 -92226.0747 0.0597 -3.5471 Dipole moment in unit cell = 0.0000 0.0000 0.6646 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 32 -92226.7597 -92225.7631 -92225.7858 0.0841 -3.4791 Dipole moment in unit cell = 0.0000 0.0000 1.0644 D Electric field for dipole correction = -0.000000 -0.000000 -0.000513 Ry/Bohr/e siesta: 33 -92226.7004 -92226.2690 -92226.2838 0.0498 -3.5303 Dipole moment in unit cell = 0.0000 0.0000 1.3335 D Electric field for dipole correction = -0.000000 -0.000000 -0.000643 Ry/Bohr/e siesta: 34 -92226.6930 -92226.3056 -92226.3278 0.0380 -3.5317 Dipole moment in unit cell = 0.0000 0.0000 1.1189 D Electric field for dipole correction = -0.000000 -0.000000 -0.000539 Ry/Bohr/e siesta: 35 -92226.7035 -92226.1316 -92226.1534 0.0454 -3.5177 Dipole moment in unit cell = 0.0000 0.0000 1.5803 D Electric field for dipole correction = -0.000000 -0.000000 -0.000762 Ry/Bohr/e siesta: 36 -92226.6832 -92226.7548 -92226.7765 0.0514 -3.5741 Dipole moment in unit cell = 0.0000 0.0000 1.7887 D Electric field for dipole correction = -0.000000 -0.000000 -0.000862 Ry/Bohr/e siesta: 37 -92226.6968 -92226.5506 -92226.5750 0.0353 -3.5761 Dipole moment in unit cell = 0.0000 0.0000 1.5483 D Electric field for dipole correction = -0.000000 -0.000000 -0.000746 Ry/Bohr/e siesta: 38 -92226.6898 -92226.8479 -92226.8693 0.0415 -3.5482 Dipole moment in unit cell = 0.0000 0.0000 1.6051 D Electric field for dipole correction = -0.000000 -0.000000 -0.000774 Ry/Bohr/e siesta: 39 -92226.6862 -92226.7529 -92226.7748 0.0454 -3.5592 Dipole moment in unit cell = 0.0000 0.0000 1.5550 D Electric field for dipole correction = -0.000000 -0.000000 -0.000749 Ry/Bohr/e siesta: 40 -92226.6865 -92226.7573 -92226.7801 0.0453 -3.5548 Dipole moment in unit cell = 0.0000 0.0000 1.5876 D Electric field for dipole correction = -0.000000 -0.000000 -0.000765 Ry/Bohr/e siesta: 41 -92226.6860 -92226.8358 -92226.8586 0.0456 -3.5592 Dipole moment in unit cell = 0.0000 0.0000 1.4464 D Electric field for dipole correction = -0.000000 -0.000000 -0.000697 Ry/Bohr/e siesta: 42 -92226.6870 -92226.6762 -92226.6992 0.0447 -3.5434 Dipole moment in unit cell = 0.0000 0.0000 0.8947 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: 43 -92226.7092 -92226.7772 -92226.7998 0.0547 -3.4773 Dipole moment in unit cell = 0.0000 0.0000 1.5846 D Electric field for dipole correction = -0.000000 -0.000000 -0.000764 Ry/Bohr/e siesta: 44 -92226.6844 -92226.6962 -92226.7167 0.0493 -3.5681 Dipole moment in unit cell = 0.0000 0.0000 1.5670 D Electric field for dipole correction = -0.000000 -0.000000 -0.000755 Ry/Bohr/e siesta: 45 -92226.6867 -92226.6271 -92226.6517 0.0443 -3.5607 Dipole moment in unit cell = 0.0000 0.0000 1.0904 D Electric field for dipole correction = -0.000000 -0.000000 -0.000526 Ry/Bohr/e siesta: 46 -92226.6968 -92226.2130 -92226.2370 0.0518 -3.5082 Dipole moment in unit cell = 0.0000 0.0000 1.2752 D Electric field for dipole correction = -0.000000 -0.000000 -0.000615 Ry/Bohr/e siesta: 47 -92226.6832 -92226.0622 -92226.0835 0.0352 -3.5411 Dipole moment in unit cell = 0.0000 0.0000 1.3336 D Electric field for dipole correction = -0.000000 -0.000000 -0.000643 Ry/Bohr/e siesta: 48 -92226.6807 -92226.3080 -92226.3314 0.0412 -3.5515 Dipole moment in unit cell = 0.0000 0.0000 1.1008 D Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e siesta: 49 -92226.6934 -92226.1424 -92226.1665 0.0471 -3.5159 Dipole moment in unit cell = 0.0000 0.0000 1.1291 D Electric field for dipole correction = -0.000000 -0.000000 -0.000544 Ry/Bohr/e siesta: 50 -92226.6923 -92226.1709 -92226.1929 0.0456 -3.5196 Dipole moment in unit cell = 0.0000 0.0000 1.3629 D Electric field for dipole correction = -0.000000 -0.000000 -0.000657 Ry/Bohr/e siesta: 51 -92226.6776 -92226.0778 -92226.0999 0.0354 -3.5547 Dipole moment in unit cell = 0.0000 0.0000 1.4055 D Electric field for dipole correction = -0.000000 -0.000000 -0.000677 Ry/Bohr/e siesta: 52 -92226.6764 -92226.2337 -92226.2570 0.0369 -3.5579 Dipole moment in unit cell = 0.0000 0.0000 1.4001 D Electric field for dipole correction = -0.000000 -0.000000 -0.000675 Ry/Bohr/e siesta: 53 -92226.6768 -92226.0589 -92226.0824 0.0331 -3.5592 Dipole moment in unit cell = 0.0000 0.0000 1.2168 D Electric field for dipole correction = -0.000000 -0.000000 -0.000586 Ry/Bohr/e siesta: 54 -92226.6831 -92226.0476 -92226.0712 0.0428 -3.5320 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: 55 -92226.6831 -92226.0364 -92226.0587 0.0436 -3.5324 Dipole moment in unit cell = 0.0000 0.0000 1.1958 D Electric field for dipole correction = -0.000000 -0.000000 -0.000576 Ry/Bohr/e siesta: 56 -92226.6839 -92226.0247 -92226.0470 0.0444 -3.5289 Dipole moment in unit cell = 0.0000 0.0000 1.1473 D Electric field for dipole correction = -0.000000 -0.000000 -0.000553 Ry/Bohr/e siesta: 57 -92226.6847 -92226.0269 -92226.0491 0.0417 -3.5179 Dipole moment in unit cell = 0.0000 0.0000 1.3230 D Electric field for dipole correction = -0.000000 -0.000000 -0.000638 Ry/Bohr/e siesta: 58 -92226.6801 -92226.1905 -92226.2131 0.0389 -3.5374 Dipole moment in unit cell = 0.0000 0.0000 1.2655 D Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e siesta: 59 -92226.6815 -92226.1689 -92226.1921 0.0410 -3.5299 Dipole moment in unit cell = 0.0000 0.0000 1.2132 D Electric field for dipole correction = -0.000000 -0.000000 -0.000585 Ry/Bohr/e siesta: 60 -92226.6804 -92225.6802 -92225.7032 0.0371 -3.5302 Dipole moment in unit cell = 0.0000 0.0000 1.6945 D Electric field for dipole correction = -0.000000 -0.000000 -0.000817 Ry/Bohr/e siesta: 61 -92226.6702 -92225.6496 -92225.6721 0.0185 -3.6003 Dipole moment in unit cell = 0.0000 0.0000 1.6291 D Electric field for dipole correction = -0.000000 -0.000000 -0.000785 Ry/Bohr/e siesta: 62 -92226.6703 -92225.5689 -92225.5938 0.0162 -3.5930 Dipole moment in unit cell = 0.0000 0.0000 1.6060 D Electric field for dipole correction = -0.000000 -0.000000 -0.000774 Ry/Bohr/e siesta: 63 -92226.6704 -92225.5417 -92225.5666 0.0161 -3.5898 Dipole moment in unit cell = 0.0000 0.0000 1.4997 D Electric field for dipole correction = -0.000000 -0.000000 -0.000723 Ry/Bohr/e siesta: 64 -92226.6692 -92225.2812 -92225.3059 0.0163 -3.5798 Dipole moment in unit cell = 0.0000 0.0000 1.5300 D Electric field for dipole correction = -0.000000 -0.000000 -0.000737 Ry/Bohr/e siesta: 65 -92226.6692 -92225.2953 -92225.3201 0.0162 -3.5828 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: 66 -92226.6688 -92225.7246 -92225.7494 0.0171 -3.5786 Dipole moment in unit cell = 0.0000 0.0000 1.4031 D Electric field for dipole correction = -0.000000 -0.000000 -0.000676 Ry/Bohr/e siesta: 67 -92226.6678 -92225.7755 -92225.8004 0.0155 -3.5816 Dipole moment in unit cell = 0.0000 0.0000 1.3906 D Electric field for dipole correction = -0.000000 -0.000000 -0.000670 Ry/Bohr/e siesta: 68 -92226.6679 -92225.7804 -92225.8055 0.0158 -3.5800 Dipole moment in unit cell = 0.0000 0.0000 1.3403 D Electric field for dipole correction = -0.000000 -0.000000 -0.000646 Ry/Bohr/e siesta: 69 -92226.6680 -92225.8933 -92225.9184 0.0174 -3.5703 Dipole moment in unit cell = 0.0000 0.0000 1.3440 D Electric field for dipole correction = -0.000000 -0.000000 -0.000648 Ry/Bohr/e siesta: 70 -92226.6662 -92226.0923 -92226.1171 0.0153 -3.5678 Dipole moment in unit cell = 0.0000 0.0000 1.4465 D Electric field for dipole correction = -0.000000 -0.000000 -0.000697 Ry/Bohr/e siesta: 71 -92226.6639 -92226.1150 -92226.1402 0.0078 -3.5833 Dipole moment in unit cell = 0.0000 0.0000 1.4511 D Electric field for dipole correction = -0.000000 -0.000000 -0.000699 Ry/Bohr/e siesta: 72 -92226.6638 -92226.1167 -92226.1425 0.0072 -3.5849 Dipole moment in unit cell = 0.0000 0.0000 1.4865 D Electric field for dipole correction = -0.000000 -0.000000 -0.000716 Ry/Bohr/e siesta: 73 -92226.6635 -92226.1307 -92226.1566 0.0060 -3.5909 Dipole moment in unit cell = 0.0000 0.0000 1.4532 D Electric field for dipole correction = -0.000000 -0.000000 -0.000700 Ry/Bohr/e siesta: 74 -92226.6632 -92226.0681 -92226.0942 0.0045 -3.5868 Dipole moment in unit cell = 0.0000 0.0000 1.4385 D Electric field for dipole correction = -0.000000 -0.000000 -0.000693 Ry/Bohr/e siesta: 75 -92226.6633 -92226.0641 -92226.0900 0.0036 -3.5846 Dipole moment in unit cell = 0.0000 0.0000 1.4334 D Electric field for dipole correction = -0.000000 -0.000000 -0.000691 Ry/Bohr/e siesta: 76 -92226.6633 -92226.2635 -92226.2894 0.0031 -3.5853 Dipole moment in unit cell = 0.0000 0.0000 1.4378 D Electric field for dipole correction = -0.000000 -0.000000 -0.000693 Ry/Bohr/e siesta: 77 -92226.6633 -92226.2881 -92226.3140 0.0034 -3.5866 Dipole moment in unit cell = 0.0000 0.0000 1.4504 D Electric field for dipole correction = -0.000000 -0.000000 -0.000699 Ry/Bohr/e siesta: 78 -92226.6626 -92226.7644 -92226.7903 0.0017 -3.5908 Dipole moment in unit cell = 0.0000 0.0000 1.4392 D Electric field for dipole correction = -0.000000 -0.000000 -0.000694 Ry/Bohr/e siesta: 79 -92226.6627 -92226.7676 -92226.7939 0.0011 -3.5884 Dipole moment in unit cell = 0.0000 0.0000 1.4391 D Electric field for dipole correction = -0.000000 -0.000000 -0.000694 Ry/Bohr/e siesta: 80 -92226.6626 -92226.7880 -92226.8142 0.0015 -3.5877 Dipole moment in unit cell = 0.0000 0.0000 1.4449 D Electric field for dipole correction = -0.000000 -0.000000 -0.000696 Ry/Bohr/e siesta: 81 -92226.6626 -92226.7864 -92226.8126 0.0015 -3.5886 Dipole moment in unit cell = 0.0000 0.0000 1.4437 D Electric field for dipole correction = -0.000000 -0.000000 -0.000696 Ry/Bohr/e siesta: 82 -92226.6625 -92226.7859 -92226.8121 0.0016 -3.5882 Dipole moment in unit cell = 0.0000 0.0000 1.4480 D Electric field for dipole correction = -0.000000 -0.000000 -0.000698 Ry/Bohr/e siesta: 83 -92226.6625 -92226.7541 -92226.7802 0.0012 -3.5891 Dipole moment in unit cell = 0.0000 0.0000 1.4444 D Electric field for dipole correction = -0.000000 -0.000000 -0.000696 Ry/Bohr/e siesta: 84 -92226.6626 -92226.7470 -92226.7732 0.0011 -3.5888 Dipole moment in unit cell = 0.0000 0.0000 1.4419 D Electric field for dipole correction = -0.000000 -0.000000 -0.000695 Ry/Bohr/e siesta: 85 -92226.6626 -92226.7442 -92226.7704 0.0009 -3.5881 Dipole moment in unit cell = 0.0000 0.0000 1.4448 D Electric field for dipole correction = -0.000000 -0.000000 -0.000696 Ry/Bohr/e siesta: 86 -92226.6626 -92226.7388 -92226.7649 0.0011 -3.5883 Dipole moment in unit cell = 0.0000 0.0000 1.4347 D Electric field for dipole correction = -0.000000 -0.000000 -0.000691 Ry/Bohr/e siesta: 87 -92226.6627 -92226.6903 -92226.7165 0.0003 -3.5865 Dipole moment in unit cell = 0.0000 0.0000 1.4309 D Electric field for dipole correction = -0.000000 -0.000000 -0.000690 Ry/Bohr/e siesta: E_KS(eV) = -92226.6924 siesta: E_KS - E_eggbox = -92226.6924 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 7.845789 -9.044828 0.704852 ---------------------------------------- Max 4.171250 Res 0.650263 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 4.171250 constrained Stress-tensor-Voigt (kbar): -29.16 -37.85 -37.86 -0.09 -0.05 -2.35 (Free)E + p*V (eV/cell) -92160.3937 Target enthalpy (eV/cell) -92226.7185 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 0.494 0.188 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.172 0.231 2 11.227 0.488 0.193 1.981 1.976 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.229 0.171 0.230 3 11.240 0.501 0.191 1.981 1.977 1.976 1.983 1.973 0.007 0.005 0.002 0.003 0.008 0.226 0.175 0.233 4 11.435 0.417 0.365 1.972 1.949 1.955 1.961 1.973 0.010 0.008 0.008 0.006 0.012 0.245 0.337 0.218 5 11.225 0.494 0.188 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 0.172 0.231 6 11.227 0.488 0.193 1.981 1.976 1.976 1.984 1.973 0.007 0.005 0.002 0.003 0.008 0.230 0.171 0.230 13 11.189 0.340 0.235 1.980 1.974 1.977 1.979 1.972 0.004 0.005 0.006 0.004 0.005 0.247 0.244 0.218 15 11.183 0.335 0.235 1.980 1.975 1.977 1.980 1.972 0.004 0.005 0.006 0.004 0.005 0.242 0.245 0.219 17 11.190 0.337 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 0.218 19 11.169 0.317 0.247 1.980 1.975 1.976 1.979 1.973 0.004 0.005 0.006 0.005 0.005 0.231 0.243 0.224 21 11.189 0.340 0.235 1.980 1.974 1.977 1.979 1.972 0.004 0.005 0.006 0.004 0.005 0.247 0.244 0.218 23 11.169 0.316 0.248 1.980 1.975 1.976 1.979 1.973 0.004 0.005 0.006 0.005 0.005 0.231 0.242 0.224 25 11.157 0.301 0.261 1.980 1.974 1.975 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.234 0.227 0.228 26 11.154 0.301 0.257 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.225 0.231 27 11.154 0.301 0.258 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.225 0.229 28 11.155 0.303 0.257 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.224 0.231 29 11.157 0.301 0.260 1.980 1.974 1.975 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.234 0.227 0.228 30 11.155 0.303 0.257 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.224 0.231 37 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 39 11.155 0.299 0.257 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 41 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 43 11.160 0.300 0.257 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.231 0.234 0.228 45 11.156 0.299 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 47 11.155 0.299 0.257 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 49 11.158 0.300 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 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.235 0.229 0.227 51 11.158 0.300 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 52 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.235 0.229 0.227 53 11.158 0.300 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 54 11.157 0.299 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.235 0.229 0.227 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 11.151 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 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 0.298 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 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 0.298 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 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 0.245 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 0.337 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 11.191 0.336 0.235 1.981 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 0.004 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 11.205 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 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 11.205 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 6.784 1.865 -0.038 1.708 1.882 1.656 -0.085 -0.144 -0.087 0.007 0.005 0.005 0.005 0.005 8 6.775 1.865 -0.037 1.715 1.876 1.638 -0.084 -0.140 -0.084 0.007 0.005 0.005 0.005 0.005 9 6.771 1.853 -0.043 1.752 1.746 1.723 -0.098 -0.090 -0.106 0.008 0.004 0.007 0.007 0.008 10 6.769 1.867 -0.038 1.713 1.866 1.635 -0.083 -0.137 -0.082 0.007 0.005 0.005 0.005 0.006 11 6.783 1.865 -0.038 1.708 1.881 1.656 -0.085 -0.144 -0.087 0.007 0.005 0.005 0.005 0.005 12 6.775 1.865 -0.037 1.715 1.876 1.638 -0.084 -0.140 -0.084 0.007 0.005 0.005 0.005 0.005 14 6.823 1.866 -0.049 1.755 1.726 1.805 -0.104 -0.101 -0.113 0.009 0.007 0.006 0.009 0.006 16 6.832 1.870 -0.051 1.761 1.723 1.811 -0.106 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 18 6.830 1.869 -0.050 1.758 1.719 1.814 -0.105 -0.100 -0.113 0.009 0.007 0.006 0.009 0.006 20 6.831 1.871 -0.052 1.762 1.725 1.808 -0.107 -0.102 -0.111 0.009 0.007 0.007 0.009 0.007 22 6.823 1.866 -0.049 1.755 1.727 1.805 -0.104 -0.101 -0.113 0.009 0.007 0.006 0.009 0.006 24 6.831 1.871 -0.052 1.762 1.725 1.808 -0.107 -0.102 -0.111 0.009 0.007 0.007 0.009 0.007 31 6.844 1.857 -0.047 1.772 1.781 1.770 -0.107 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 32 6.845 1.857 -0.047 1.771 1.779 1.775 -0.107 -0.111 -0.110 0.008 0.007 0.007 0.008 0.006 33 6.844 1.857 -0.047 1.772 1.782 1.771 -0.107 -0.112 -0.109 0.008 0.007 0.007 0.008 0.006 34 6.846 1.856 -0.046 1.775 1.774 1.778 -0.108 -0.109 -0.110 0.009 0.007 0.007 0.008 0.006 35 6.844 1.857 -0.047 1.772 1.781 1.770 -0.107 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 36 6.846 1.856 -0.046 1.775 1.774 1.777 -0.108 -0.109 -0.110 0.009 0.007 0.007 0.008 0.006 38 6.844 1.855 -0.045 1.769 1.771 1.783 -0.107 -0.108 -0.110 0.008 0.007 0.007 0.009 0.006 40 6.844 1.855 -0.045 1.769 1.772 1.782 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 42 6.844 1.855 -0.045 1.769 1.772 1.783 -0.107 -0.108 -0.110 0.008 0.007 0.007 0.009 0.006 44 6.844 1.855 -0.045 1.769 1.772 1.782 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 46 6.844 1.855 -0.045 1.768 1.772 1.782 -0.106 -0.108 -0.110 0.008 0.007 0.007 0.009 0.006 48 6.844 1.855 -0.045 1.769 1.772 1.782 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 55 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 56 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 57 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 58 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 59 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 60 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 62 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 64 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 66 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 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 1.772 -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 1.771 -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 6.832 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 -0.051 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 -0.037 1.713 1.877 1.642 -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 1.641 -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 -0.140 -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 0.018 0.120 0.380 0.306 0.014 0.072 0.078 0.021 0.045 0.043 0.048 0.023 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 795 MB siesta: ============================== Begin CG move = 1 ============================== outcoor: Atomic coordinates (fractional): 0.99258579 0.66455255 0.37490653 1 1 Zn 0.49219467 0.66449212 0.37489723 1 2 Zn 0.99285874 0.33114123 0.37488659 1 3 Zn 0.48689803 0.33123991 0.37361549 1 4 Zn 0.99258781 0.99772568 0.37490625 1 5 Zn 0.49218314 0.99777630 0.37489500 1 6 Zn 0.68093382 0.66419039 0.37521743 2 7 O 0.18084913 0.66453666 0.37515931 2 8 O 0.68184516 0.33119203 0.37571994 2 9 O 0.18070289 0.33121473 0.37515437 2 10 O 0.68092860 0.99825666 0.37522317 2 11 O 0.18084938 0.99789506 0.37515940 2 12 O 0.24037463 0.16450688 0.34414849 1 13 Zn 0.43174286 0.16461553 0.34400963 2 14 O 0.74051535 0.83113060 0.34407754 1 15 Zn 0.93135260 0.83121947 0.34414502 2 16 O 0.24034512 0.83114078 0.34412822 1 17 Zn 0.43156591 0.83122054 0.34415882 2 18 O 0.74087286 0.49882904 0.34387853 1 19 Zn 0.93115299 0.49776312 0.34415968 2 20 O 0.24037557 0.49777701 0.34414843 1 21 Zn 0.43174547 0.49780558 0.34401284 2 22 O 0.74088046 0.16346368 0.34387235 1 23 Zn 0.93115156 0.16466740 0.34416002 2 24 O 0.49121545 0.16442474 0.28117889 1 25 Zn 0.99144412 0.83113809 0.28119522 1 26 Zn 0.49133955 0.83113775 0.28118907 1 27 Zn 0.99147760 0.49781815 0.28117347 1 28 Zn 0.49121582 0.49785336 0.28117948 1 29 Zn 0.99147761 0.16445982 0.28117329 1 30 Zn 0.18144169 0.16455295 0.28118626 2 31 O 0.68148443 0.83121864 0.28121983 2 32 O 0.18145820 0.83121608 0.28118447 2 33 O 0.68152378 0.49770915 0.28131019 2 34 O 0.18144162 0.49787785 0.28118612 2 35 O 0.68152445 0.16471922 0.28131049 2 36 O 0.24108440 0.99780129 0.25006269 1 37 Zn 0.43155129 0.99788564 0.25012309 2 38 O 0.74114475 0.66455455 0.25003256 1 39 Zn 0.93146255 0.66452769 0.25013493 2 40 O 0.24108468 0.66447972 0.25006261 1 41 Zn 0.43155097 0.66454899 0.25012331 2 42 O 0.74116496 0.33114160 0.24999917 1 43 Zn 0.93144701 0.33121594 0.25014031 2 44 O 0.24107543 0.33114136 0.25006354 1 45 Zn 0.43156999 0.33121617 0.25012854 2 46 O 0.74114510 0.99772659 0.25003298 1 47 Zn 0.93146224 0.99790667 0.25013480 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 0.59599931 0.32810841 0.43487994 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 1.1014 D Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92227.5091 -92227.5104 -92227.5365 0.0694 -3.5193 Dipole moment in unit cell = 0.0000 0.0000 4.4394 D Electric field for dipole correction = -0.000000 -0.000000 -0.002140 Ry/Bohr/e siesta: 2 -92227.8654 -92227.4013 -92227.4246 0.1944 -4.0538 Dipole moment in unit cell = 0.0000 0.0000 1.4577 D Electric field for dipole correction = -0.000000 -0.000000 -0.000703 Ry/Bohr/e siesta: 3 -92227.4943 -92227.5068 -92227.5442 0.0704 -3.5727 Dipole moment in unit cell = 0.0000 0.0000 1.5802 D Electric field for dipole correction = -0.000000 -0.000000 -0.000762 Ry/Bohr/e siesta: 4 -92227.4922 -92227.5046 -92227.5303 0.0680 -3.5905 Dipole moment in unit cell = 0.0000 0.0000 1.8088 D Electric field for dipole correction = -0.000000 -0.000000 -0.000872 Ry/Bohr/e siesta: 5 -92227.4934 -92227.4911 -92227.5174 0.0377 -3.6053 Dipole moment in unit cell = 0.0000 0.0000 1.5305 D Electric field for dipole correction = -0.000000 -0.000000 -0.000738 Ry/Bohr/e siesta: 6 -92227.4922 -92227.4904 -92227.5167 0.0179 -3.5488 Dipole moment in unit cell = 0.0000 0.0000 1.5271 D Electric field for dipole correction = -0.000000 -0.000000 -0.000736 Ry/Bohr/e siesta: 7 -92227.4923 -92227.4903 -92227.5141 0.0176 -3.5480 Dipole moment in unit cell = 0.0000 0.0000 1.4686 D Electric field for dipole correction = -0.000000 -0.000000 -0.000708 Ry/Bohr/e siesta: 8 -92227.4892 -92227.4813 -92227.5050 0.0037 -3.5516 Dipole moment in unit cell = 0.0000 0.0000 1.4485 D Electric field for dipole correction = -0.000000 -0.000000 -0.000698 Ry/Bohr/e siesta: 9 -92227.4893 -92227.4816 -92227.5061 0.0036 -3.5484 Dipole moment in unit cell = 0.0000 0.0000 1.4407 D Electric field for dipole correction = -0.000000 -0.000000 -0.000694 Ry/Bohr/e siesta: 10 -92227.4883 -92227.4830 -92227.5073 0.0014 -3.5509 Dipole moment in unit cell = 0.0000 0.0000 1.4481 D Electric field for dipole correction = -0.000000 -0.000000 -0.000698 Ry/Bohr/e siesta: 11 -92227.4882 -92227.4832 -92227.5076 0.0018 -3.5525 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: 12 -92227.4883 -92227.4852 -92227.5097 0.0006 -3.5489 Dipole moment in unit cell = 0.0000 0.0000 1.4406 D Electric field for dipole correction = -0.000000 -0.000000 -0.000694 Ry/Bohr/e siesta: 13 -92227.4883 -92227.4858 -92227.5100 0.0006 -3.5490 Dipole moment in unit cell = 0.0000 0.0000 1.4423 D Electric field for dipole correction = -0.000000 -0.000000 -0.000695 Ry/Bohr/e siesta: 14 -92227.4883 -92227.4869 -92227.5111 0.0005 -3.5484 Dipole moment in unit cell = 0.0000 0.0000 1.4381 D Electric field for dipole correction = -0.000000 -0.000000 -0.000693 Ry/Bohr/e siesta: E_KS(eV) = -92227.4876 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 7.706621 -9.088205 0.925406 ---------------------------------------- Max 2.832429 Res 0.531224 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.832429 constrained Stress-tensor-Voigt (kbar): -29.43 -38.94 -35.74 -0.11 -0.12 -1.89 (Free)E + p*V (eV/cell) -92161.6571 Target enthalpy (eV/cell) -92227.5119 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 11.221 0.487 0.191 1.981 1.977 1.975 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.226 0.173 0.231 2 11.223 0.482 0.195 1.981 1.976 1.975 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.229 0.172 0.230 3 11.234 0.490 0.195 1.981 1.977 1.975 1.983 1.972 0.007 0.004 0.002 0.003 0.008 0.227 0.176 0.234 4 11.375 0.398 0.351 1.973 1.953 1.956 1.963 1.972 0.009 0.008 0.008 0.006 0.011 0.243 0.310 0.214 5 11.221 0.487 0.191 1.981 1.977 1.975 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.226 0.173 0.231 6 11.223 0.482 0.196 1.981 1.976 1.975 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.230 0.172 0.230 13 11.191 0.341 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.247 0.244 0.217 15 11.185 0.339 0.232 1.981 1.975 1.977 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.241 0.244 0.219 17 11.191 0.340 0.234 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 19 11.171 0.321 0.245 1.980 1.975 1.976 1.979 1.974 0.004 0.005 0.006 0.005 0.005 0.230 0.242 0.224 21 11.191 0.341 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.247 0.244 0.217 23 11.170 0.320 0.246 1.980 1.975 1.976 1.979 1.973 0.004 0.005 0.006 0.005 0.005 0.230 0.242 0.224 25 11.158 0.301 0.261 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.228 26 11.156 0.304 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 0.231 27 11.157 0.305 0.256 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.225 0.230 28 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 0.224 0.231 29 11.158 0.302 0.261 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.228 30 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 0.224 0.231 37 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 39 11.156 0.300 0.256 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 41 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 43 11.159 0.299 0.257 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.231 0.233 0.228 45 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 47 11.156 0.300 0.256 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 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 11.158 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 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 0.005 0.235 0.230 0.226 52 11.158 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 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 0.005 0.236 0.230 0.226 54 11.158 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 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 11.151 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 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 11.151 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 0.299 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 0.298 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 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 0.245 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 0.337 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 11.191 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 11.206 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 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 0.224 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 11.205 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 6.788 1.865 -0.039 1.710 1.882 1.659 -0.086 -0.144 -0.086 0.007 0.005 0.005 0.005 0.005 8 6.781 1.864 -0.038 1.715 1.877 1.644 -0.085 -0.140 -0.084 0.007 0.005 0.005 0.005 0.005 9 6.757 1.849 -0.038 1.746 1.738 1.718 -0.096 -0.087 -0.105 0.008 0.004 0.007 0.006 0.007 10 6.776 1.866 -0.038 1.714 1.868 1.642 -0.084 -0.138 -0.082 0.007 0.005 0.005 0.005 0.006 11 6.788 1.865 -0.039 1.710 1.881 1.659 -0.086 -0.144 -0.086 0.007 0.005 0.005 0.005 0.005 12 6.781 1.864 -0.038 1.715 1.877 1.644 -0.085 -0.140 -0.084 0.007 0.005 0.005 0.005 0.005 14 6.827 1.867 -0.050 1.752 1.731 1.809 -0.103 -0.102 -0.114 0.009 0.007 0.006 0.009 0.006 16 6.829 1.870 -0.051 1.758 1.724 1.810 -0.105 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 18 6.828 1.869 -0.050 1.755 1.720 1.813 -0.103 -0.100 -0.113 0.009 0.007 0.006 0.009 0.006 20 6.829 1.871 -0.051 1.760 1.726 1.806 -0.106 -0.102 -0.111 0.009 0.007 0.006 0.009 0.007 22 6.828 1.867 -0.050 1.752 1.732 1.810 -0.103 -0.102 -0.114 0.009 0.007 0.006 0.009 0.006 24 6.829 1.871 -0.051 1.760 1.726 1.806 -0.106 -0.102 -0.111 0.009 0.007 0.006 0.009 0.007 31 6.843 1.858 -0.047 1.771 1.782 1.769 -0.106 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 32 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 33 6.844 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 34 6.845 1.856 -0.046 1.775 1.773 1.777 -0.108 -0.109 -0.110 0.008 0.007 0.007 0.008 0.006 35 6.843 1.858 -0.047 1.771 1.782 1.769 -0.106 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 36 6.845 1.856 -0.046 1.775 1.774 1.777 -0.108 -0.109 -0.110 0.008 0.007 0.007 0.008 0.006 38 6.844 1.855 -0.045 1.768 1.772 1.783 -0.106 -0.108 -0.111 0.008 0.007 0.007 0.009 0.006 40 6.844 1.855 -0.045 1.769 1.772 1.782 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 42 6.844 1.855 -0.045 1.768 1.772 1.783 -0.106 -0.108 -0.111 0.008 0.007 0.007 0.009 0.006 44 6.844 1.855 -0.045 1.769 1.772 1.782 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 46 6.844 1.855 -0.045 1.767 1.772 1.783 -0.106 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 48 6.844 1.855 -0.045 1.769 1.772 1.782 -0.107 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 55 6.845 1.855 -0.045 1.771 1.770 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 56 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 57 6.845 1.855 -0.045 1.771 1.770 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 58 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 59 6.845 1.855 -0.045 1.772 1.770 1.783 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 60 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 62 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 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 1.769 1.783 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.844 1.857 -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 1.769 1.783 1.772 -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 1.771 -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 1.868 -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 -0.051 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 1.642 -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 1.641 -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 2.708 1.558 0.014 0.116 0.392 0.302 0.011 0.065 0.069 0.019 0.043 0.046 0.051 0.021 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 863 MB siesta: ============================== Begin CG move = 2 ============================== outcoor: Atomic coordinates (fractional): 0.99496305 0.66445404 0.37467032 1 1 Zn 0.49394614 0.66429690 0.37464613 1 2 Zn 0.99567271 0.33091794 0.37461846 1 3 Zn 0.48017487 0.33117449 0.37131361 1 4 Zn 0.99496831 0.99737084 0.37466957 1 5 Zn 0.49391615 0.99750244 0.37464034 1 6 Zn 0.68017993 0.66351241 0.37549065 2 7 O 0.17995974 0.66441272 0.37533954 2 8 O 0.68254942 0.33105002 0.37679718 2 9 O 0.17957951 0.33110904 0.37532668 2 10 O 0.68016636 0.99875138 0.37550559 2 11 O 0.17996039 0.99781123 0.37533978 2 12 O 0.23921403 0.16433530 0.34470363 1 13 Zn 0.43229944 0.16461779 0.34434260 2 14 O 0.73957992 0.83089029 0.34451915 1 15 Zn 0.93128476 0.83112136 0.34469460 2 16 O 0.23913730 0.83091676 0.34465093 1 17 Zn 0.43183936 0.83112414 0.34473049 2 18 O 0.74050944 0.50023957 0.34400173 1 19 Zn 0.93076578 0.49746819 0.34473273 2 20 O 0.23921648 0.49750429 0.34470346 1 21 Zn 0.43230623 0.49757858 0.34435093 2 22 O 0.74052919 0.16162298 0.34398567 1 23 Zn 0.93076206 0.16475264 0.34473362 2 24 O 0.49140016 0.16412172 0.28099710 1 25 Zn 0.99199470 0.83090976 0.28103958 1 26 Zn 0.49172283 0.83090890 0.28102357 1 27 Zn 0.99208176 0.49761125 0.28098303 1 28 Zn 0.49140114 0.49770281 0.28099866 1 29 Zn 0.99208180 0.16421294 0.28098255 1 30 Zn 0.18150041 0.16445508 0.28102827 2 31 O 0.68161153 0.83111920 0.28111556 2 32 O 0.18154332 0.83111255 0.28102361 2 33 O 0.68171384 0.49732786 0.28135050 2 34 O 0.18150022 0.49776649 0.28102791 2 35 O 0.68171558 0.16488739 0.28135128 2 36 O 0.24105943 0.99756744 0.25009921 1 37 Zn 0.43180137 0.99778673 0.25025626 2 38 O 0.74121635 0.66445923 0.25002087 1 39 Zn 0.93157064 0.66438939 0.25028704 2 40 O 0.24106016 0.66426468 0.25009901 1 41 Zn 0.43180053 0.66444478 0.25025682 2 42 O 0.74126889 0.33091889 0.24993405 1 43 Zn 0.93153024 0.33111218 0.25030102 2 44 O 0.24103611 0.33091828 0.25010143 1 45 Zn 0.43184997 0.33111277 0.25027041 2 46 O 0.74121726 0.99737322 0.25002197 1 47 Zn 0.93156981 0.99784142 0.25028671 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 0.60174549 0.32800119 0.43678660 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 1.1495 D Electric field for dipole correction = -0.000000 -0.000000 -0.000554 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92228.2931 -92228.3677 -92228.3919 0.0833 -3.4699 Dipole moment in unit cell = 0.0000 0.0000 5.4764 D Electric field for dipole correction = -0.000000 -0.000000 -0.002639 Ry/Bohr/e siesta: 2 -92229.2041 -92228.0923 -92228.1108 0.3625 -3.9796 Dipole moment in unit cell = 0.0000 0.0000 1.6243 D Electric field for dipole correction = -0.000000 -0.000000 -0.000783 Ry/Bohr/e siesta: 3 -92228.2652 -92228.3516 -92228.3647 0.0856 -3.5336 Dipole moment in unit cell = 0.0000 0.0000 1.7690 D Electric field for dipole correction = -0.000000 -0.000000 -0.000853 Ry/Bohr/e siesta: 4 -92228.2619 -92228.3430 -92228.3662 0.0828 -3.5533 Dipole moment in unit cell = 0.0000 0.0000 2.0470 D Electric field for dipole correction = -0.000000 -0.000000 -0.000987 Ry/Bohr/e siesta: 5 -92228.2679 -92228.2872 -92228.3114 0.0469 -3.5676 Dipole moment in unit cell = 0.0000 0.0000 1.6944 D Electric field for dipole correction = -0.000000 -0.000000 -0.000817 Ry/Bohr/e siesta: 6 -92228.2631 -92228.2760 -92228.3008 0.0235 -3.4985 Dipole moment in unit cell = 0.0000 0.0000 1.7125 D Electric field for dipole correction = -0.000000 -0.000000 -0.000825 Ry/Bohr/e siesta: 7 -92228.2612 -92228.2755 -92228.2964 0.0243 -3.5033 Dipole moment in unit cell = 0.0000 0.0000 1.6199 D Electric field for dipole correction = -0.000000 -0.000000 -0.000781 Ry/Bohr/e siesta: 8 -92228.2540 -92228.2374 -92228.2586 0.0061 -3.5043 Dipole moment in unit cell = 0.0000 0.0000 1.6362 D Electric field for dipole correction = -0.000000 -0.000000 -0.000789 Ry/Bohr/e siesta: 9 -92228.2532 -92228.2376 -92228.2582 0.0063 -3.5094 Dipole moment in unit cell = 0.0000 0.0000 1.4897 D Electric field for dipole correction = -0.000000 -0.000000 -0.000718 Ry/Bohr/e siesta: 10 -92228.2518 -92228.2400 -92228.2611 0.0019 -3.4942 Dipole moment in unit cell = 0.0000 0.0000 1.4880 D Electric field for dipole correction = -0.000000 -0.000000 -0.000717 Ry/Bohr/e siesta: 11 -92228.2519 -92228.2401 -92228.2607 0.0019 -3.4937 Dipole moment in unit cell = 0.0000 0.0000 1.5331 D Electric field for dipole correction = -0.000000 -0.000000 -0.000739 Ry/Bohr/e siesta: 12 -92228.2517 -92228.2440 -92228.2645 0.0012 -3.4955 Dipole moment in unit cell = 0.0000 0.0000 1.5325 D Electric field for dipole correction = -0.000000 -0.000000 -0.000739 Ry/Bohr/e siesta: 13 -92228.2517 -92228.2442 -92228.2645 0.0011 -3.4956 Dipole moment in unit cell = 0.0000 0.0000 1.5171 D Electric field for dipole correction = -0.000000 -0.000000 -0.000731 Ry/Bohr/e siesta: 14 -92228.2518 -92228.2482 -92228.2686 0.0006 -3.4927 Dipole moment in unit cell = 0.0000 0.0000 1.5136 D Electric field for dipole correction = -0.000000 -0.000000 -0.000729 Ry/Bohr/e siesta: 15 -92228.2519 -92228.2493 -92228.2696 0.0005 -3.4919 Dipole moment in unit cell = 0.0000 0.0000 1.5207 D Electric field for dipole correction = -0.000000 -0.000000 -0.000733 Ry/Bohr/e siesta: 16 -92228.2518 -92228.2502 -92228.2705 0.0002 -3.4933 Dipole moment in unit cell = 0.0000 0.0000 1.5212 D Electric field for dipole correction = -0.000000 -0.000000 -0.000733 Ry/Bohr/e siesta: E_KS(eV) = -92228.2503 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.510357 -8.790813 0.631418 ---------------------------------------- Max 1.844453 Res 0.427972 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.844453 constrained Stress-tensor-Voigt (kbar): -30.49 -41.00 -33.00 -0.20 -0.12 -1.31 (Free)E + p*V (eV/cell) -92162.1784 Target enthalpy (eV/cell) -92228.2706 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 0.476 0.196 1.981 1.978 1.974 1.983 1.972 0.007 0.004 0.002 0.003 0.008 0.227 0.175 0.231 2 11.218 0.474 0.200 1.981 1.977 1.974 1.984 1.972 0.007 0.004 0.002 0.003 0.008 0.229 0.174 0.229 3 11.225 0.475 0.201 1.981 1.978 1.974 1.983 1.971 0.007 0.004 0.002 0.003 0.008 0.228 0.177 0.233 4 11.317 0.391 0.331 1.975 1.959 1.958 1.968 1.969 0.009 0.008 0.007 0.005 0.011 0.239 0.277 0.212 5 11.217 0.476 0.196 1.981 1.978 1.974 1.983 1.972 0.007 0.004 0.002 0.003 0.008 0.227 0.175 0.231 6 11.218 0.474 0.200 1.980 1.977 1.974 1.984 1.972 0.007 0.004 0.002 0.003 0.008 0.229 0.174 0.229 13 11.194 0.343 0.235 1.980 1.975 1.978 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.246 0.244 0.216 15 11.189 0.347 0.229 1.981 1.975 1.977 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.240 0.243 0.220 17 11.192 0.344 0.232 1.981 1.975 1.977 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.244 0.244 0.218 19 11.173 0.327 0.242 1.980 1.975 1.976 1.979 1.974 0.004 0.005 0.006 0.005 0.005 0.229 0.241 0.225 21 11.194 0.343 0.235 1.980 1.975 1.978 1.980 1.973 0.004 0.005 0.006 0.004 0.005 0.246 0.245 0.216 23 11.173 0.325 0.243 1.980 1.975 1.976 1.979 1.974 0.004 0.005 0.006 0.005 0.005 0.229 0.241 0.225 25 11.160 0.302 0.262 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.229 26 11.160 0.309 0.253 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.232 0.226 0.231 27 11.161 0.310 0.254 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.225 0.230 28 11.161 0.310 0.253 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.225 0.231 29 11.161 0.302 0.262 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.229 30 11.161 0.310 0.253 1.980 1.974 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.225 0.231 37 11.157 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 0.226 39 11.157 0.302 0.256 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 41 11.157 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 0.226 43 11.157 0.299 0.258 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.231 0.233 0.227 45 11.158 0.301 0.256 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.233 0.232 0.226 47 11.157 0.302 0.256 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 49 11.160 0.302 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 50 11.160 0.303 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 0.227 51 11.160 0.302 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 52 11.160 0.303 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 0.227 53 11.160 0.302 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 54 11.160 0.303 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 0.227 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 11.152 0.300 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 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 0.230 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 11.152 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 11.151 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 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 0.245 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 0.244 0.218 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 11.191 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 0.245 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 11.206 0.475 0.193 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 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 0.169 0.229 89 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 0.225 0.169 0.229 91 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 0.224 0.169 0.229 93 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 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 0.224 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.795 1.865 -0.040 1.714 1.880 1.664 -0.087 -0.144 -0.086 0.007 0.005 0.005 0.006 0.006 8 6.790 1.863 -0.039 1.715 1.879 1.653 -0.086 -0.141 -0.084 0.007 0.005 0.005 0.006 0.006 9 6.736 1.844 -0.031 1.736 1.726 1.708 -0.091 -0.083 -0.101 0.007 0.003 0.007 0.006 0.007 10 6.789 1.865 -0.040 1.716 1.872 1.652 -0.086 -0.138 -0.082 0.007 0.005 0.005 0.006 0.006 11 6.794 1.865 -0.040 1.714 1.879 1.664 -0.087 -0.144 -0.086 0.007 0.005 0.005 0.006 0.006 12 6.790 1.863 -0.039 1.715 1.879 1.653 -0.086 -0.141 -0.084 0.007 0.005 0.005 0.006 0.006 14 6.834 1.868 -0.052 1.744 1.739 1.816 -0.099 -0.103 -0.116 0.009 0.007 0.007 0.009 0.006 16 6.826 1.870 -0.050 1.754 1.725 1.807 -0.104 -0.101 -0.112 0.009 0.007 0.006 0.009 0.007 18 6.824 1.869 -0.050 1.749 1.722 1.812 -0.102 -0.100 -0.113 0.009 0.007 0.006 0.009 0.006 20 6.826 1.870 -0.051 1.757 1.728 1.802 -0.104 -0.102 -0.111 0.009 0.007 0.006 0.008 0.007 22 6.835 1.868 -0.052 1.745 1.739 1.817 -0.099 -0.103 -0.117 0.009 0.007 0.007 0.009 0.006 24 6.826 1.870 -0.051 1.757 1.728 1.802 -0.104 -0.102 -0.111 0.009 0.007 0.006 0.008 0.007 31 6.842 1.858 -0.047 1.771 1.781 1.768 -0.106 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 32 6.843 1.857 -0.047 1.770 1.779 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.008 0.006 33 6.843 1.858 -0.047 1.770 1.782 1.769 -0.106 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 34 6.844 1.857 -0.046 1.776 1.773 1.776 -0.108 -0.109 -0.109 0.008 0.007 0.007 0.008 0.006 35 6.842 1.858 -0.047 1.771 1.781 1.768 -0.106 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 36 6.844 1.856 -0.046 1.776 1.773 1.776 -0.108 -0.109 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.845 1.856 -0.046 1.767 1.772 1.784 -0.106 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 40 6.844 1.856 -0.046 1.768 1.772 1.782 -0.106 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 42 6.845 1.856 -0.046 1.767 1.772 1.784 -0.106 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 44 6.844 1.855 -0.046 1.768 1.773 1.782 -0.106 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 46 6.844 1.855 -0.046 1.766 1.772 1.784 -0.106 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 48 6.844 1.856 -0.046 1.768 1.772 1.782 -0.106 -0.109 -0.110 0.008 0.007 0.007 0.009 0.006 55 6.844 1.855 -0.045 1.771 1.770 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 56 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 57 6.844 1.855 -0.045 1.771 1.770 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.845 1.855 -0.045 1.773 1.768 1.784 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 59 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 60 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 62 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 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 1.772 -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 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.844 1.857 -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 1.814 -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 1.813 -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 1.814 -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 1.815 -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 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.869 -0.052 1.765 1.723 1.817 -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 1.713 1.877 1.642 -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 6.776 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 2.727 1.623 0.010 0.111 0.402 0.288 0.007 0.051 0.054 0.016 0.040 0.049 0.055 0.019 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 865 MB siesta: ============================== Begin CG move = 3 ============================== outcoor: Atomic coordinates (fractional): 0.99836298 0.66431314 0.37433248 1 1 Zn 0.49645108 0.66401772 0.37428700 1 2 Zn 0.99969723 0.33059859 0.37423499 1 3 Zn 0.47055948 0.33108094 0.36802148 1 4 Zn 0.99837288 0.99686334 0.37433109 1 5 Zn 0.49639470 0.99711078 0.37427612 1 6 Zn 0.67910172 0.66254277 0.37588141 2 7 O 0.17868775 0.66423547 0.37559730 2 8 O 0.68355664 0.33084693 0.37833783 2 9 O 0.17797286 0.33095788 0.37557313 2 10 O 0.67907621 0.99945894 0.37590949 2 11 O 0.17868896 0.99769133 0.37559776 2 12 O 0.23755416 0.16408990 0.34549758 1 13 Zn 0.43309544 0.16462102 0.34481880 2 14 O 0.73824207 0.83054661 0.34515074 1 15 Zn 0.93118773 0.83098105 0.34548060 2 16 O 0.23740990 0.83059637 0.34539851 1 17 Zn 0.43223045 0.83098628 0.34554809 2 18 O 0.73998967 0.50225690 0.34417792 1 19 Zn 0.93021199 0.49704637 0.34555229 2 20 O 0.23755877 0.49711426 0.34549727 1 21 Zn 0.43310823 0.49725392 0.34483446 2 22 O 0.74002681 0.15899043 0.34414774 1 23 Zn 0.93020500 0.16487456 0.34555397 2 24 O 0.49166434 0.16368834 0.28073712 1 25 Zn 0.99278214 0.83058322 0.28081698 1 26 Zn 0.49227100 0.83058159 0.28078689 1 27 Zn 0.99294582 0.49731536 0.28071066 1 28 Zn 0.49166618 0.49748749 0.28074004 1 29 Zn 0.99294589 0.16385986 0.28070976 1 30 Zn 0.18158437 0.16431510 0.28080231 2 31 O 0.68179329 0.83097698 0.28096643 2 32 O 0.18166505 0.83096448 0.28079356 2 33 O 0.68198565 0.49678254 0.28140815 2 34 O 0.18158402 0.49760723 0.28080164 2 35 O 0.68198892 0.16512789 0.28140962 2 36 O 0.24102373 0.99723297 0.25015145 1 37 Zn 0.43215901 0.99764527 0.25044672 2 38 O 0.74131876 0.66432292 0.25000416 1 39 Zn 0.93172522 0.66419160 0.25050458 2 40 O 0.24102509 0.66395714 0.25015106 1 41 Zn 0.43215745 0.66429574 0.25044777 2 42 O 0.74141753 0.33060039 0.24984093 1 43 Zn 0.93164926 0.33096378 0.25053088 2 44 O 0.24097989 0.33059923 0.25015562 1 45 Zn 0.43225040 0.33096489 0.25047332 2 46 O 0.74132047 0.99686782 0.25000623 1 47 Zn 0.93172367 0.99774810 0.25050397 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 0.60996363 0.32784784 0.43951348 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 1.4195 D Electric field for dipole correction = -0.000000 -0.000000 -0.000684 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92228.5491 -92228.8559 -92228.8762 0.1231 -3.4114 Dipole moment in unit cell = 0.0000 0.0000 6.2945 D Electric field for dipole correction = -0.000000 -0.000000 -0.003034 Ry/Bohr/e siesta: 2 -92229.9408 -92228.2313 -92228.2425 0.5209 -3.8776 Dipole moment in unit cell = 0.0000 0.0000 2.1818 D Electric field for dipole correction = -0.000000 -0.000000 -0.001052 Ry/Bohr/e siesta: 3 -92228.4997 -92228.7823 -92228.7954 0.0883 -3.4874 Dipole moment in unit cell = 0.0000 0.0000 2.2619 D Electric field for dipole correction = -0.000000 -0.000000 -0.001090 Ry/Bohr/e siesta: 4 -92228.4984 -92228.7642 -92228.7835 0.0848 -3.4965 Dipole moment in unit cell = 0.0000 0.0000 2.0812 D Electric field for dipole correction = -0.000000 -0.000000 -0.001003 Ry/Bohr/e siesta: 5 -92228.5001 -92228.5929 -92228.6132 0.0410 -3.4358 Dipole moment in unit cell = 0.0000 0.0000 1.8174 D Electric field for dipole correction = -0.000000 -0.000000 -0.000876 Ry/Bohr/e siesta: 6 -92228.5052 -92228.5515 -92228.5696 0.0235 -3.3942 Dipole moment in unit cell = 0.0000 0.0000 2.0218 D Electric field for dipole correction = -0.000000 -0.000000 -0.000974 Ry/Bohr/e siesta: 7 -92228.4937 -92228.5353 -92228.5502 0.0232 -3.4274 Dipole moment in unit cell = 0.0000 0.0000 1.9765 D Electric field for dipole correction = -0.000000 -0.000000 -0.000953 Ry/Bohr/e siesta: 8 -92228.4819 -92228.4564 -92228.4729 0.0091 -3.4387 Dipole moment in unit cell = 0.0000 0.0000 1.7751 D Electric field for dipole correction = -0.000000 -0.000000 -0.000856 Ry/Bohr/e siesta: 9 -92228.4795 -92228.4581 -92228.4719 0.0090 -3.4183 Dipole moment in unit cell = 0.0000 0.0000 1.6966 D Electric field for dipole correction = -0.000000 -0.000000 -0.000818 Ry/Bohr/e siesta: 10 -92228.4770 -92228.4542 -92228.4671 0.0057 -3.4169 Dipole moment in unit cell = 0.0000 0.0000 1.7413 D Electric field for dipole correction = -0.000000 -0.000000 -0.000839 Ry/Bohr/e siesta: 11 -92228.4763 -92228.4539 -92228.4677 0.0055 -3.4220 Dipole moment in unit cell = 0.0000 0.0000 1.7558 D Electric field for dipole correction = -0.000000 -0.000000 -0.000846 Ry/Bohr/e siesta: 12 -92228.4763 -92228.4601 -92228.4744 0.0028 -3.4187 Dipole moment in unit cell = 0.0000 0.0000 1.7766 D Electric field for dipole correction = -0.000000 -0.000000 -0.000856 Ry/Bohr/e siesta: 13 -92228.4762 -92228.4610 -92228.4747 0.0025 -3.4198 Dipole moment in unit cell = 0.0000 0.0000 1.7637 D Electric field for dipole correction = -0.000000 -0.000000 -0.000850 Ry/Bohr/e siesta: 14 -92228.4763 -92228.4696 -92228.4833 0.0010 -3.4169 Dipole moment in unit cell = 0.0000 0.0000 1.7626 D Electric field for dipole correction = -0.000000 -0.000000 -0.000850 Ry/Bohr/e siesta: 15 -92228.4763 -92228.4698 -92228.4835 0.0010 -3.4169 Dipole moment in unit cell = 0.0000 0.0000 1.7617 D Electric field for dipole correction = -0.000000 -0.000000 -0.000849 Ry/Bohr/e siesta: 16 -92228.4763 -92228.4736 -92228.4873 0.0003 -3.4177 Dipole moment in unit cell = 0.0000 0.0000 1.7602 D Electric field for dipole correction = -0.000000 -0.000000 -0.000848 Ry/Bohr/e siesta: E_KS(eV) = -92228.4737 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.813936 -8.269666 -0.556982 ---------------------------------------- Max 1.930058 Res 0.464585 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.930058 constrained Stress-tensor-Voigt (kbar): -33.03 -44.53 -30.10 -0.36 -0.11 -0.90 (Free)E + p*V (eV/cell) -92160.3965 Target enthalpy (eV/cell) -92228.4874 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 11.212 0.464 0.204 1.980 1.978 1.972 1.983 1.970 0.007 0.004 0.002 0.003 0.008 0.229 0.178 0.230 2 11.212 0.464 0.206 1.980 1.977 1.973 1.983 1.971 0.007 0.004 0.002 0.003 0.008 0.228 0.177 0.229 3 11.214 0.457 0.210 1.980 1.978 1.971 1.982 1.969 0.008 0.004 0.002 0.003 0.008 0.230 0.180 0.232 4 11.273 0.396 0.318 1.976 1.962 1.961 1.976 1.959 0.009 0.008 0.005 0.003 0.010 0.232 0.242 0.217 5 11.212 0.463 0.204 1.980 1.978 1.972 1.983 1.970 0.007 0.004 0.002 0.003 0.008 0.229 0.178 0.230 6 11.212 0.464 0.207 1.980 1.977 1.973 1.983 1.971 0.007 0.004 0.002 0.003 0.008 0.228 0.177 0.229 13 11.198 0.345 0.237 1.980 1.975 1.978 1.980 1.974 0.003 0.006 0.006 0.003 0.005 0.246 0.245 0.214 15 11.194 0.357 0.225 1.981 1.975 1.977 1.981 1.973 0.004 0.005 0.006 0.004 0.005 0.238 0.242 0.220 17 11.193 0.349 0.229 1.981 1.975 1.978 1.981 1.973 0.004 0.005 0.006 0.004 0.005 0.242 0.243 0.218 19 11.176 0.335 0.238 1.980 1.975 1.976 1.979 1.974 0.004 0.006 0.006 0.005 0.005 0.228 0.240 0.226 21 11.198 0.344 0.237 1.980 1.975 1.978 1.980 1.974 0.003 0.006 0.006 0.003 0.005 0.246 0.246 0.214 23 11.175 0.333 0.239 1.980 1.974 1.976 1.979 1.974 0.004 0.006 0.006 0.005 0.005 0.228 0.240 0.226 25 11.164 0.303 0.263 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.237 0.222 0.230 26 11.166 0.317 0.251 1.980 1.974 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.233 0.226 0.230 27 11.168 0.319 0.251 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.230 28 11.167 0.317 0.251 1.980 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.234 0.226 0.230 29 11.164 0.303 0.263 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.238 0.222 0.230 30 11.168 0.317 0.251 1.980 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.234 0.226 0.230 37 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 39 11.159 0.305 0.255 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 41 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 43 11.156 0.299 0.258 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.230 0.232 0.227 45 11.160 0.305 0.255 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.232 0.233 0.225 47 11.159 0.305 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 49 11.162 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 50 11.162 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 51 11.162 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 52 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 53 11.162 0.305 0.256 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 54 11.162 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 61 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 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 0.229 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 0.230 0.227 0.230 67 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 69 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 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 0.229 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 0.337 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 11.191 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 11.192 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 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 11.207 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 11.206 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 0.168 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 11.207 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 6.804 1.865 -0.041 1.719 1.879 1.670 -0.088 -0.144 -0.084 0.007 0.005 0.005 0.006 0.006 8 6.802 1.861 -0.040 1.716 1.881 1.664 -0.087 -0.141 -0.082 0.007 0.005 0.005 0.006 0.006 9 6.709 1.839 -0.023 1.723 1.708 1.693 -0.086 -0.078 -0.093 0.006 0.003 0.007 0.005 0.006 10 6.805 1.864 -0.042 1.720 1.878 1.663 -0.088 -0.140 -0.081 0.008 0.005 0.005 0.006 0.006 11 6.804 1.866 -0.042 1.719 1.878 1.670 -0.089 -0.144 -0.084 0.007 0.005 0.005 0.006 0.006 12 6.802 1.861 -0.040 1.716 1.881 1.664 -0.087 -0.141 -0.082 0.007 0.005 0.005 0.006 0.006 14 6.841 1.870 -0.054 1.729 1.748 1.825 -0.092 -0.105 -0.119 0.010 0.008 0.007 0.009 0.007 16 6.820 1.870 -0.049 1.749 1.727 1.801 -0.101 -0.101 -0.112 0.009 0.006 0.006 0.008 0.007 18 6.819 1.870 -0.049 1.739 1.725 1.810 -0.099 -0.100 -0.113 0.009 0.006 0.006 0.008 0.006 20 6.820 1.870 -0.050 1.752 1.731 1.795 -0.102 -0.102 -0.110 0.009 0.006 0.006 0.008 0.007 22 6.843 1.870 -0.054 1.729 1.749 1.826 -0.092 -0.105 -0.120 0.010 0.008 0.007 0.009 0.007 24 6.820 1.870 -0.050 1.752 1.731 1.796 -0.102 -0.102 -0.110 0.009 0.006 0.006 0.008 0.007 31 6.840 1.858 -0.047 1.770 1.780 1.766 -0.106 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 32 6.841 1.858 -0.047 1.769 1.778 1.772 -0.106 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 33 6.841 1.858 -0.047 1.769 1.782 1.768 -0.106 -0.113 -0.107 0.008 0.007 0.007 0.008 0.006 34 6.843 1.857 -0.046 1.777 1.771 1.774 -0.109 -0.109 -0.109 0.008 0.007 0.007 0.008 0.006 35 6.840 1.858 -0.047 1.770 1.780 1.766 -0.106 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 36 6.843 1.857 -0.046 1.777 1.771 1.774 -0.109 -0.109 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.845 1.856 -0.046 1.764 1.772 1.786 -0.105 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 40 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 42 6.845 1.856 -0.046 1.764 1.772 1.786 -0.105 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 44 6.844 1.856 -0.046 1.766 1.773 1.782 -0.106 -0.109 -0.110 0.009 0.007 0.007 0.009 0.006 46 6.844 1.856 -0.046 1.763 1.772 1.786 -0.105 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 48 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 55 6.844 1.855 -0.045 1.772 1.769 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 56 6.845 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 57 6.844 1.855 -0.045 1.772 1.769 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 58 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 59 6.844 1.855 -0.045 1.772 1.769 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.845 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 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 6.844 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 66 6.844 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 1.769 1.782 1.772 -0.106 -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 1.769 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 1.814 -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 1.813 -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 1.814 -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 1.815 -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 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.869 -0.052 1.765 1.723 1.817 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 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 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 6.777 1.865 -0.038 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 1.713 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 1.712 1.876 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 1.876 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 2.712 1.687 0.007 0.108 0.407 0.252 0.006 0.035 0.036 0.012 0.038 0.052 0.056 0.016 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 869 MB siesta: ============================== Begin CG move = 4 ============================== outcoor: Atomic coordinates (fractional): 0.99762163 0.66434386 0.37440614 1 1 Zn 0.49590489 0.66407859 0.37436531 1 2 Zn 0.99881970 0.33066822 0.37431861 1 3 Zn 0.47265609 0.33110134 0.36873932 1 4 Zn 0.99763052 0.99697400 0.37440489 1 5 Zn 0.49585426 0.99719618 0.37435554 1 6 Zn 0.67933682 0.66275420 0.37579621 2 7 O 0.17896510 0.66427412 0.37554109 2 8 O 0.68333702 0.33089121 0.37800189 2 9 O 0.17832319 0.33099084 0.37551939 2 10 O 0.67931391 0.99930466 0.37582142 2 11 O 0.17896619 0.99771747 0.37554150 2 12 O 0.23791609 0.16414341 0.34532446 1 13 Zn 0.43292188 0.16462032 0.34471497 2 14 O 0.73853379 0.83062155 0.34501302 1 15 Zn 0.93120889 0.83101164 0.34530922 2 16 O 0.23778655 0.83066623 0.34523550 1 17 Zn 0.43214517 0.83101634 0.34536982 2 18 O 0.74010300 0.50181703 0.34413950 1 19 Zn 0.93033274 0.49713835 0.34537359 2 20 O 0.23792023 0.49719930 0.34532418 1 21 Zn 0.43293335 0.49732471 0.34472903 2 22 O 0.74013635 0.15956445 0.34411240 1 23 Zn 0.93032647 0.16484797 0.34537509 2 24 O 0.49160674 0.16378284 0.28079381 1 25 Zn 0.99261044 0.83065442 0.28086552 1 26 Zn 0.49215147 0.83065296 0.28083850 1 27 Zn 0.99275741 0.49737988 0.28077005 1 28 Zn 0.49160839 0.49753444 0.28079643 1 29 Zn 0.99275748 0.16393684 0.28076924 1 30 Zn 0.18156607 0.16434562 0.28085158 2 31 O 0.68175366 0.83100799 0.28099895 2 32 O 0.18163851 0.83099677 0.28084372 2 33 O 0.68192638 0.49690144 0.28139558 2 34 O 0.18156574 0.49764195 0.28085098 2 35 O 0.68192932 0.16507545 0.28139690 2 36 O 0.24103151 0.99730590 0.25014006 1 37 Zn 0.43208103 0.99767612 0.25040519 2 38 O 0.74129643 0.66435264 0.25000780 1 39 Zn 0.93169151 0.66423473 0.25045715 2 40 O 0.24103274 0.66402420 0.25013971 1 41 Zn 0.43207963 0.66432824 0.25040613 2 42 O 0.74138512 0.33066984 0.24986123 1 43 Zn 0.93162331 0.33099614 0.25048076 2 44 O 0.24099215 0.33066880 0.25014381 1 45 Zn 0.43216309 0.33099714 0.25042908 2 46 O 0.74129797 0.99697802 0.25000966 1 47 Zn 0.93169012 0.99776845 0.25045660 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 0.60817168 0.32788128 0.43891889 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 1.8870 D Electric field for dipole correction = -0.000000 -0.000000 -0.000909 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92228.5067 -92228.3969 -92228.4106 0.0281 -3.4576 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: 2 -92228.9386 -92228.4665 -92228.4840 0.0792 -3.4806 Dipole moment in unit cell = 0.0000 0.0000 1.6514 D Electric field for dipole correction = -0.000000 -0.000000 -0.000796 Ry/Bohr/e siesta: 3 -92228.5069 -92228.4079 -92228.4166 0.0224 -3.4262 Dipole moment in unit cell = 0.0000 0.0000 1.6350 D Electric field for dipole correction = -0.000000 -0.000000 -0.000788 Ry/Bohr/e siesta: 4 -92228.5071 -92228.4101 -92228.4247 0.0215 -3.4244 Dipole moment in unit cell = 0.0000 0.0000 1.7985 D Electric field for dipole correction = -0.000000 -0.000000 -0.000867 Ry/Bohr/e siesta: 5 -92228.5048 -92228.4663 -92228.4807 0.0067 -3.4502 Dipole moment in unit cell = 0.0000 0.0000 1.7305 D Electric field for dipole correction = -0.000000 -0.000000 -0.000834 Ry/Bohr/e siesta: 6 -92228.5059 -92228.4693 -92228.4848 0.0052 -3.4414 Dipole moment in unit cell = 0.0000 0.0000 1.6158 D Electric field for dipole correction = -0.000000 -0.000000 -0.000779 Ry/Bohr/e siesta: 7 -92228.5058 -92228.4894 -92228.5041 0.0035 -3.4256 Dipole moment in unit cell = 0.0000 0.0000 1.7025 D Electric field for dipole correction = -0.000000 -0.000000 -0.000821 Ry/Bohr/e siesta: 8 -92228.5041 -92228.4948 -92228.5093 0.0047 -3.4364 Dipole moment in unit cell = 0.0000 0.0000 1.6718 D Electric field for dipole correction = -0.000000 -0.000000 -0.000806 Ry/Bohr/e siesta: 9 -92228.5047 -92228.5006 -92228.5163 0.0018 -3.4304 Dipole moment in unit cell = 0.0000 0.0000 1.7053 D Electric field for dipole correction = -0.000000 -0.000000 -0.000822 Ry/Bohr/e siesta: 10 -92228.5045 -92228.5023 -92228.5172 0.0013 -3.4333 Dipole moment in unit cell = 0.0000 0.0000 1.6983 D Electric field for dipole correction = -0.000000 -0.000000 -0.000819 Ry/Bohr/e siesta: 11 -92228.5043 -92228.5031 -92228.5181 0.0006 -3.4341 Dipole moment in unit cell = 0.0000 0.0000 1.6965 D Electric field for dipole correction = -0.000000 -0.000000 -0.000818 Ry/Bohr/e siesta: 12 -92228.5043 -92228.5032 -92228.5183 0.0006 -3.4338 Dipole moment in unit cell = 0.0000 0.0000 1.6977 D Electric field for dipole correction = -0.000000 -0.000000 -0.000818 Ry/Bohr/e siesta: 13 -92228.5044 -92228.5040 -92228.5191 0.0002 -3.4343 Dipole moment in unit cell = 0.0000 0.0000 1.6970 D Electric field for dipole correction = -0.000000 -0.000000 -0.000818 Ry/Bohr/e siesta: E_KS(eV) = -92228.5040 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.064651 -8.331905 -0.091953 ---------------------------------------- Max 1.800208 Res 0.447914 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.800208 constrained Stress-tensor-Voigt (kbar): -32.44 -43.73 -30.71 -0.32 -0.10 -0.95 (Free)E + p*V (eV/cell) -92160.9190 Target enthalpy (eV/cell) -92228.5191 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 0.466 0.202 1.980 1.978 1.973 1.983 1.970 0.007 0.004 0.002 0.003 0.008 0.229 0.178 0.230 2 11.213 0.466 0.205 1.980 1.977 1.973 1.983 1.971 0.007 0.004 0.002 0.003 0.008 0.228 0.176 0.229 3 11.216 0.461 0.208 1.980 1.978 1.972 1.982 1.970 0.008 0.004 0.002 0.003 0.008 0.230 0.179 0.233 4 11.281 0.395 0.319 1.975 1.962 1.960 1.975 1.962 0.009 0.008 0.005 0.003 0.010 0.234 0.248 0.216 5 11.213 0.466 0.202 1.980 1.978 1.973 1.983 1.970 0.007 0.004 0.002 0.003 0.008 0.229 0.178 0.230 6 11.213 0.466 0.205 1.980 1.977 1.973 1.983 1.971 0.007 0.004 0.002 0.003 0.008 0.228 0.176 0.229 13 11.197 0.344 0.236 1.980 1.975 1.978 1.980 1.974 0.003 0.005 0.006 0.004 0.005 0.246 0.245 0.214 15 11.193 0.355 0.225 1.981 1.975 1.977 1.981 1.973 0.004 0.005 0.006 0.004 0.005 0.239 0.242 0.220 17 11.192 0.348 0.230 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 19 11.175 0.333 0.239 1.980 1.975 1.976 1.979 1.974 0.004 0.006 0.006 0.005 0.005 0.228 0.240 0.225 21 11.197 0.344 0.236 1.980 1.975 1.978 1.980 1.974 0.003 0.006 0.006 0.004 0.005 0.246 0.245 0.214 23 11.175 0.332 0.240 1.980 1.975 1.976 1.979 1.974 0.004 0.005 0.006 0.005 0.005 0.228 0.240 0.226 25 11.163 0.303 0.263 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.237 0.222 0.230 26 11.165 0.315 0.251 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 11.167 0.317 0.252 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.230 28 11.166 0.316 0.252 1.980 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.233 0.226 0.230 29 11.163 0.303 0.263 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.237 0.222 0.230 30 11.166 0.316 0.252 1.980 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.233 0.226 0.231 37 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 0.231 0.225 39 11.159 0.304 0.255 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.231 0.232 0.227 41 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 43 11.156 0.299 0.258 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.230 0.232 0.227 45 11.160 0.304 0.256 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.232 0.233 0.225 47 11.159 0.304 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 49 11.162 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 50 11.162 0.305 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 51 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 52 11.162 0.305 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 53 11.162 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 54 11.162 0.305 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 61 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 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 0.229 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 0.230 0.227 0.230 67 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 69 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 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 0.337 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 0.337 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 11.191 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 11.207 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 11.206 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 0.168 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 11.207 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 11.207 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 6.802 1.865 -0.041 1.718 1.879 1.669 -0.088 -0.144 -0.085 0.007 0.005 0.005 0.006 0.006 8 6.799 1.862 -0.040 1.716 1.881 1.662 -0.087 -0.141 -0.083 0.007 0.005 0.005 0.006 0.006 9 6.715 1.839 -0.025 1.726 1.712 1.696 -0.087 -0.079 -0.095 0.006 0.003 0.007 0.005 0.006 10 6.802 1.864 -0.042 1.719 1.877 1.661 -0.087 -0.139 -0.082 0.008 0.005 0.005 0.006 0.006 11 6.802 1.866 -0.041 1.718 1.878 1.669 -0.088 -0.144 -0.085 0.007 0.005 0.005 0.006 0.006 12 6.799 1.862 -0.040 1.716 1.880 1.662 -0.087 -0.141 -0.083 0.007 0.005 0.005 0.006 0.006 14 6.840 1.869 -0.054 1.733 1.746 1.823 -0.094 -0.104 -0.119 0.010 0.008 0.007 0.009 0.007 16 6.821 1.870 -0.050 1.750 1.727 1.803 -0.102 -0.101 -0.112 0.009 0.006 0.006 0.008 0.007 18 6.820 1.869 -0.049 1.742 1.724 1.811 -0.099 -0.100 -0.113 0.009 0.006 0.006 0.008 0.006 20 6.822 1.870 -0.050 1.753 1.730 1.797 -0.103 -0.102 -0.110 0.009 0.006 0.006 0.008 0.007 22 6.841 1.870 -0.054 1.733 1.747 1.824 -0.094 -0.105 -0.119 0.010 0.008 0.007 0.009 0.007 24 6.822 1.870 -0.050 1.753 1.730 1.797 -0.103 -0.102 -0.110 0.009 0.006 0.006 0.008 0.007 31 6.841 1.858 -0.047 1.770 1.781 1.767 -0.106 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 32 6.841 1.857 -0.047 1.769 1.778 1.772 -0.106 -0.112 -0.108 0.008 0.007 0.007 0.008 0.006 33 6.842 1.858 -0.047 1.770 1.782 1.768 -0.106 -0.113 -0.107 0.008 0.007 0.007 0.008 0.006 34 6.843 1.857 -0.046 1.777 1.771 1.774 -0.109 -0.109 -0.109 0.008 0.007 0.007 0.008 0.006 35 6.841 1.858 -0.047 1.770 1.781 1.767 -0.106 -0.112 -0.107 0.008 0.007 0.007 0.008 0.006 36 6.843 1.857 -0.046 1.777 1.771 1.774 -0.109 -0.109 -0.109 0.008 0.007 0.007 0.008 0.006 38 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 40 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 42 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 44 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 46 6.844 1.856 -0.046 1.764 1.772 1.786 -0.105 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 48 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 55 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 56 6.845 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 57 6.844 1.855 -0.045 1.772 1.769 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 58 6.845 1.855 -0.045 1.773 1.768 1.784 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.844 1.855 -0.045 1.772 1.769 1.782 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.845 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 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 1.769 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.858 -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 6.844 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 1.858 -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 6.844 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 1.814 -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 1.813 -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 1.814 -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 1.815 -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 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.869 -0.052 1.765 1.723 1.817 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 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 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 6.777 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 92 6.776 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 1.712 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 1.713 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 2.717 1.675 0.008 0.108 0.407 0.261 0.006 0.038 0.039 0.013 0.038 0.052 0.056 0.017 mulliken: Qtot = 867.000 cgvc: Finished line minimization 1. Mean atomic displacement = 0.0464 * Maximum dynamic memory allocated = 870 MB siesta: ============================== Begin CG move = 5 ============================== outcoor: Atomic coordinates (fractional): 0.99893376 0.66355613 0.37348597 1 1 Zn 0.49823627 0.66393137 0.37368181 1 2 Zn 0.99941748 0.32995418 0.37332200 1 3 Zn 0.47146748 0.33028245 0.36923031 1 4 Zn 0.99897489 0.99643703 0.37349914 1 5 Zn 0.49818898 0.99622277 0.37366659 1 6 Zn 0.67889277 0.66253452 0.37686175 2 7 O 0.17989942 0.66350841 0.37630665 2 8 O 0.68068413 0.33049508 0.38133523 2 9 O 0.18055490 0.33054589 0.37629253 2 10 O 0.67881869 0.99883852 0.37695922 2 11 O 0.17989121 0.99751672 0.37630932 2 12 O 0.23430212 0.16265418 0.34625690 1 13 Zn 0.43092273 0.15755073 0.34444478 2 14 O 0.73577246 0.83002263 0.34633187 1 15 Zn 0.93033808 0.83066509 0.34630662 2 16 O 0.23502593 0.83007005 0.34626005 1 17 Zn 0.43127472 0.83063925 0.34633902 2 18 O 0.73897823 0.50338437 0.34492656 1 19 Zn 0.93001856 0.49670421 0.34643033 2 20 O 0.23425006 0.49746102 0.34626280 1 21 Zn 0.43082101 0.50404239 0.34440757 2 22 O 0.73902754 0.15907642 0.34485550 1 23 Zn 0.93002196 0.16462759 0.34643073 2 24 O 0.49259671 0.16268779 0.28023580 1 25 Zn 0.99351612 0.83002515 0.28084563 1 26 Zn 0.49299338 0.83002901 0.28075946 1 27 Zn 0.99360864 0.49672321 0.28074252 1 28 Zn 0.49260495 0.49735889 0.28022197 1 29 Zn 0.99361489 0.16334356 0.28074448 1 30 Zn 0.18266775 0.16396699 0.28109568 2 31 O 0.68245133 0.83055011 0.28121143 2 32 O 0.18256260 0.83054130 0.28100856 2 33 O 0.68228252 0.49617142 0.28158828 2 34 O 0.18267409 0.49711128 0.28109878 2 35 O 0.68236945 0.16496857 0.28158409 2 36 O 0.24138137 0.99657564 0.25014796 1 37 Zn 0.43241138 0.99719701 0.25071722 2 38 O 0.74170350 0.66359497 0.24996410 1 39 Zn 0.93192678 0.66377604 0.25079346 2 40 O 0.24137948 0.66346058 0.25014592 1 41 Zn 0.43240954 0.66391012 0.25072375 2 42 O 0.74203642 0.33002786 0.24967294 1 43 Zn 0.93194660 0.33054607 0.25080664 2 44 O 0.24123874 0.33001394 0.25010860 1 45 Zn 0.43249832 0.33057418 0.25083190 2 46 O 0.74170666 0.99646524 0.24997072 1 47 Zn 0.93193468 0.99731837 0.25079312 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 0.61753897 0.32783833 0.43880693 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 -0.9814 D Electric field for dipole correction = 0.000000 0.000000 0.000473 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.6789 -92229.1174 -92229.1325 0.1291 -3.5222 Dipole moment in unit cell = 0.0000 0.0000 30.7015 D Electric field for dipole correction = -0.000000 -0.000000 -0.014797 Ry/Bohr/e siesta: 2 -92365.7849 -92224.5538 -92224.5625 2.8544 -1.4651 Dipole moment in unit cell = -0.0000 -0.0000 -0.4851 D Electric field for dipole correction = 0.000000 0.000000 0.000234 Ry/Bohr/e siesta: 3 -92229.5593 -92229.1051 -92229.1711 0.1171 -3.4801 Dipole moment in unit cell = 0.0000 0.0000 1.9156 D Electric field for dipole correction = -0.000000 -0.000000 -0.000923 Ry/Bohr/e siesta: 4 -92229.2707 -92229.0106 -92229.0193 0.0598 -3.4829 Dipole moment in unit cell = 0.0000 0.0000 1.6681 D Electric field for dipole correction = -0.000000 -0.000000 -0.000804 Ry/Bohr/e siesta: 5 -92229.2707 -92229.0245 -92229.0378 0.0559 -3.4578 Dipole moment in unit cell = 0.0000 0.0000 1.4567 D Electric field for dipole correction = -0.000000 -0.000000 -0.000702 Ry/Bohr/e siesta: 6 -92229.2717 -92229.0379 -92229.0495 0.0542 -3.4390 Dipole moment in unit cell = 0.0000 0.0000 1.3575 D Electric field for dipole correction = -0.000000 -0.000000 -0.000654 Ry/Bohr/e siesta: 7 -92229.2348 -92229.0898 -92229.1003 0.0317 -3.3650 Dipole moment in unit cell = 0.0000 0.0000 1.3214 D Electric field for dipole correction = -0.000000 -0.000000 -0.000637 Ry/Bohr/e siesta: 8 -92229.2347 -92229.0915 -92229.1069 0.0286 -3.3610 Dipole moment in unit cell = 0.0000 0.0000 2.0178 D Electric field for dipole correction = -0.000000 -0.000000 -0.000973 Ry/Bohr/e siesta: 9 -92229.2200 -92229.0358 -92229.0506 0.0199 -3.4364 Dipole moment in unit cell = 0.0000 0.0000 1.5505 D Electric field for dipole correction = -0.000000 -0.000000 -0.000747 Ry/Bohr/e siesta: 10 -92229.2232 -92229.0610 -92229.0751 0.0223 -3.3966 Dipole moment in unit cell = 0.0000 0.0000 1.4507 D Electric field for dipole correction = -0.000000 -0.000000 -0.000699 Ry/Bohr/e siesta: 11 -92229.2226 -92229.0818 -92229.0921 0.0207 -3.3938 Dipole moment in unit cell = 0.0000 0.0000 1.4903 D Electric field for dipole correction = -0.000000 -0.000000 -0.000718 Ry/Bohr/e siesta: 12 -92229.2127 -92229.1367 -92229.1470 0.0111 -3.4122 Dipole moment in unit cell = 0.0000 0.0000 1.4837 D Electric field for dipole correction = -0.000000 -0.000000 -0.000715 Ry/Bohr/e siesta: 13 -92229.2123 -92229.1445 -92229.1572 0.0105 -3.4124 Dipole moment in unit cell = 0.0000 0.0000 1.5185 D Electric field for dipole correction = -0.000000 -0.000000 -0.000732 Ry/Bohr/e siesta: 14 -92229.2119 -92229.1645 -92229.1773 0.0018 -3.4072 Dipole moment in unit cell = 0.0000 0.0000 1.5218 D Electric field for dipole correction = -0.000000 -0.000000 -0.000733 Ry/Bohr/e siesta: 15 -92229.2119 -92229.1660 -92229.1782 0.0017 -3.4071 Dipole moment in unit cell = 0.0000 0.0000 1.5342 D Electric field for dipole correction = -0.000000 -0.000000 -0.000739 Ry/Bohr/e siesta: 16 -92229.2118 -92229.1937 -92229.2060 0.0007 -3.4067 Dipole moment in unit cell = 0.0000 0.0000 1.5408 D Electric field for dipole correction = -0.000000 -0.000000 -0.000743 Ry/Bohr/e siesta: 17 -92229.2117 -92229.1958 -92229.2082 0.0007 -3.4072 Dipole moment in unit cell = 0.0000 0.0000 1.5417 D Electric field for dipole correction = -0.000000 -0.000000 -0.000743 Ry/Bohr/e siesta: 18 -92229.2117 -92229.2049 -92229.2172 0.0004 -3.4072 Dipole moment in unit cell = 0.0000 0.0000 1.5420 D Electric field for dipole correction = -0.000000 -0.000000 -0.000743 Ry/Bohr/e siesta: E_KS(eV) = -92229.2051 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.909692 -7.787599 -1.002822 ---------------------------------------- Max 1.387584 Res 0.368728 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.720675 constrained Stress-tensor-Voigt (kbar): -33.04 -44.37 -29.42 -0.49 -0.36 -0.71 (Free)E + p*V (eV/cell) -92161.6418 Target enthalpy (eV/cell) -92229.2174 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 11.208 0.456 0.208 1.979 1.979 1.971 1.983 1.970 0.007 0.004 0.001 0.003 0.008 0.230 0.179 0.230 2 11.193 0.435 0.219 1.979 1.977 1.971 1.981 1.970 0.007 0.004 0.002 0.003 0.008 0.232 0.177 0.228 3 11.215 0.457 0.212 1.979 1.979 1.971 1.982 1.970 0.007 0.004 0.002 0.003 0.008 0.231 0.179 0.232 4 11.320 0.476 0.274 1.977 1.967 1.964 1.977 1.966 0.008 0.008 0.005 0.003 0.010 0.238 0.237 0.209 5 11.207 0.456 0.208 1.979 1.979 1.971 1.983 1.970 0.007 0.004 0.001 0.003 0.008 0.230 0.179 0.230 6 11.195 0.436 0.219 1.979 1.977 1.971 1.981 1.970 0.007 0.004 0.002 0.003 0.008 0.232 0.178 0.228 13 11.192 0.334 0.243 1.981 1.974 1.978 1.981 1.973 0.003 0.006 0.006 0.003 0.005 0.245 0.244 0.215 15 11.196 0.358 0.225 1.981 1.975 1.978 1.981 1.974 0.003 0.006 0.006 0.004 0.005 0.238 0.242 0.220 17 11.189 0.345 0.232 1.981 1.974 1.978 1.982 1.973 0.004 0.006 0.006 0.003 0.005 0.241 0.241 0.219 19 11.184 0.351 0.233 1.981 1.975 1.976 1.979 1.974 0.004 0.006 0.007 0.005 0.005 0.224 0.240 0.225 21 11.192 0.334 0.244 1.981 1.974 1.978 1.981 1.973 0.003 0.006 0.006 0.003 0.005 0.245 0.245 0.215 23 11.184 0.351 0.232 1.981 1.975 1.975 1.979 1.974 0.004 0.006 0.007 0.005 0.005 0.225 0.239 0.225 25 11.163 0.302 0.264 1.979 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.237 0.224 0.228 26 11.174 0.326 0.248 1.980 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.234 0.226 0.231 27 11.172 0.324 0.249 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.229 28 11.176 0.326 0.249 1.980 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.235 0.225 0.232 29 11.163 0.302 0.264 1.979 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.237 0.224 0.229 30 11.176 0.326 0.249 1.980 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.235 0.225 0.232 37 11.156 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 39 11.162 0.310 0.252 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.230 0.233 0.227 41 11.156 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 43 11.158 0.303 0.256 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.230 0.232 0.227 45 11.160 0.307 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.232 0.232 0.225 47 11.162 0.310 0.252 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.230 0.232 0.227 49 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 0.229 0.226 50 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 0.236 0.228 0.227 51 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 0.229 0.226 52 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 0.236 0.228 0.227 53 11.166 0.309 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 0.226 54 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 0.236 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 0.230 0.227 0.230 63 11.154 0.302 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 65 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 67 11.154 0.302 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 69 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 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 0.229 0.227 0.230 73 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 0.218 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 0.248 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 0.338 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 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 11.192 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.207 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 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 6.812 1.867 -0.043 1.715 1.881 1.679 -0.088 -0.144 -0.084 0.008 0.005 0.006 0.006 0.006 8 6.805 1.864 -0.041 1.712 1.882 1.667 -0.086 -0.141 -0.082 0.008 0.005 0.006 0.006 0.006 9 6.738 1.842 -0.029 1.730 1.749 1.693 -0.088 -0.094 -0.094 0.006 0.003 0.008 0.005 0.006 10 6.801 1.868 -0.044 1.713 1.879 1.661 -0.085 -0.140 -0.083 0.008 0.005 0.006 0.006 0.006 11 6.808 1.868 -0.043 1.715 1.879 1.676 -0.089 -0.144 -0.083 0.008 0.005 0.005 0.006 0.006 12 6.805 1.864 -0.041 1.712 1.882 1.667 -0.086 -0.141 -0.082 0.008 0.005 0.006 0.006 0.006 14 6.827 1.871 -0.052 1.723 1.743 1.819 -0.093 -0.103 -0.118 0.009 0.007 0.006 0.008 0.007 16 6.819 1.870 -0.049 1.739 1.734 1.801 -0.098 -0.101 -0.112 0.009 0.006 0.006 0.008 0.007 18 6.819 1.868 -0.048 1.740 1.727 1.807 -0.097 -0.100 -0.114 0.009 0.006 0.006 0.008 0.007 20 6.823 1.870 -0.051 1.746 1.742 1.793 -0.100 -0.104 -0.110 0.009 0.006 0.006 0.008 0.007 22 6.827 1.871 -0.052 1.724 1.742 1.819 -0.093 -0.103 -0.118 0.009 0.007 0.006 0.008 0.007 24 6.823 1.870 -0.051 1.746 1.742 1.793 -0.100 -0.104 -0.110 0.009 0.006 0.006 0.008 0.007 31 6.838 1.859 -0.047 1.771 1.778 1.765 -0.106 -0.112 -0.106 0.008 0.007 0.007 0.008 0.006 32 6.836 1.858 -0.046 1.767 1.775 1.770 -0.105 -0.111 -0.107 0.008 0.007 0.007 0.008 0.006 33 6.839 1.858 -0.047 1.770 1.780 1.766 -0.105 -0.113 -0.106 0.008 0.007 0.007 0.008 0.006 34 6.839 1.858 -0.046 1.778 1.763 1.774 -0.109 -0.108 -0.108 0.008 0.007 0.007 0.008 0.006 35 6.838 1.859 -0.047 1.771 1.779 1.765 -0.106 -0.112 -0.106 0.008 0.007 0.007 0.008 0.006 36 6.839 1.858 -0.046 1.778 1.763 1.775 -0.109 -0.108 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.846 1.856 -0.046 1.764 1.775 1.786 -0.105 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 40 6.843 1.856 -0.046 1.765 1.773 1.782 -0.105 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 42 6.846 1.856 -0.046 1.764 1.775 1.786 -0.105 -0.109 -0.111 0.009 0.007 0.007 0.009 0.006 44 6.843 1.856 -0.046 1.765 1.773 1.782 -0.105 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 46 6.844 1.856 -0.046 1.762 1.773 1.786 -0.104 -0.110 -0.111 0.009 0.007 0.006 0.009 0.006 48 6.843 1.856 -0.046 1.765 1.773 1.782 -0.105 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 55 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 56 6.844 1.855 -0.045 1.772 1.767 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 57 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 58 6.845 1.855 -0.046 1.774 1.767 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.844 1.856 -0.045 1.772 1.769 1.781 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.844 1.855 -0.045 1.772 1.767 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 62 6.843 1.858 -0.047 1.768 1.781 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 1.772 -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 1.772 -0.106 -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 1.768 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 1.764 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 -0.051 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 1.814 -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 1.722 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 1.722 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 1.876 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 -0.038 1.712 1.876 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 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 1.712 1.876 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 2.651 1.627 0.010 0.115 0.401 0.230 0.011 0.031 0.040 0.012 0.043 0.054 0.059 0.017 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 870 MB siesta: ============================== Begin CG move = 6 ============================== outcoor: Atomic coordinates (fractional): 1.00024590 0.66276839 0.37256580 1 1 Zn 0.50056765 0.66378415 0.37299832 1 2 Zn 1.00001526 0.32924015 0.37232540 1 3 Zn 0.47027886 0.32946356 0.36972131 1 4 Zn 1.00031927 0.99590006 0.37259338 1 5 Zn 0.50052371 0.99524937 0.37297764 1 6 Zn 0.67844873 0.66231484 0.37792730 2 7 O 0.18083374 0.66274269 0.37707221 2 8 O 0.67803123 0.33009895 0.38466856 2 9 O 0.18278661 0.33010095 0.37706566 2 10 O 0.67832347 0.99837239 0.37809702 2 11 O 0.18081622 0.99731597 0.37707715 2 12 O 0.23068815 0.16116496 0.34718933 1 13 Zn 0.42892358 0.15048114 0.34417459 2 14 O 0.73301113 0.82942371 0.34765072 1 15 Zn 0.92946727 0.83031853 0.34730402 2 16 O 0.23226530 0.82947387 0.34728461 1 17 Zn 0.43040427 0.83026217 0.34730823 2 18 O 0.73785346 0.50495172 0.34571361 1 19 Zn 0.92970437 0.49627007 0.34748707 2 20 O 0.23057989 0.49772273 0.34720142 1 21 Zn 0.42870867 0.51076006 0.34408612 2 22 O 0.73791874 0.15858839 0.34559860 1 23 Zn 0.92971745 0.16440720 0.34748636 2 24 O 0.49358668 0.16159273 0.27967779 1 25 Zn 0.99442179 0.82939589 0.28082573 1 26 Zn 0.49383529 0.82940505 0.28068042 1 27 Zn 0.99445988 0.49606654 0.28071499 1 28 Zn 0.49360152 0.49718333 0.27964751 1 29 Zn 0.99447231 0.16275027 0.28071973 1 30 Zn 0.18376943 0.16358835 0.28133979 2 31 O 0.68314900 0.83009223 0.28142392 2 32 O 0.18348670 0.83008583 0.28117339 2 33 O 0.68263866 0.49544140 0.28178099 2 34 O 0.18378244 0.49658061 0.28134659 2 35 O 0.68280959 0.16486170 0.28177127 2 36 O 0.24173122 0.99584539 0.25015585 1 37 Zn 0.43274173 0.99671791 0.25102926 2 38 O 0.74211057 0.66283731 0.24992040 1 39 Zn 0.93216204 0.66331735 0.25112978 2 40 O 0.24172621 0.66289696 0.25015212 1 41 Zn 0.43273946 0.66349201 0.25104136 2 42 O 0.74268773 0.32938589 0.24948464 1 43 Zn 0.93226989 0.33009600 0.25113253 2 44 O 0.24148534 0.32935908 0.25007339 1 45 Zn 0.43283355 0.33015122 0.25123471 2 46 O 0.74211536 0.99595245 0.24993178 1 47 Zn 0.93217924 0.99686829 0.25112964 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 0.62690625 0.32779537 0.43869496 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 -0.6215 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 -92229.4691 -92229.2117 -92229.2240 0.1298 -3.5115 Dipole moment in unit cell = 0.0000 0.0000 22.6230 D Electric field for dipole correction = -0.000000 -0.000000 -0.010904 Ry/Bohr/e siesta: 2 -92293.0337 -92226.5487 -92226.5574 2.7299 -2.0694 Dipole moment in unit cell = -0.0000 -0.0000 -0.2001 D Electric field for dipole correction = 0.000000 0.000000 0.000096 Ry/Bohr/e siesta: 3 -92229.3885 -92229.2040 -92229.2594 0.1280 -3.4824 Dipole moment in unit cell = 0.0000 0.0000 1.5735 D Electric field for dipole correction = -0.000000 -0.000000 -0.000758 Ry/Bohr/e siesta: 4 -92229.2104 -92229.1496 -92229.1582 0.1199 -3.4622 Dipole moment in unit cell = 0.0000 0.0000 1.4027 D Electric field for dipole correction = -0.000000 -0.000000 -0.000676 Ry/Bohr/e siesta: 5 -92229.2103 -92229.1568 -92229.1663 0.1188 -3.4516 Dipole moment in unit cell = 0.0000 0.0000 0.5520 D Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e siesta: 6 -92229.2043 -92229.1856 -92229.1948 0.0771 -3.3854 Dipole moment in unit cell = 0.0000 0.0000 1.5760 D Electric field for dipole correction = -0.000000 -0.000000 -0.000760 Ry/Bohr/e siesta: 7 -92229.1710 -92229.1272 -92229.1362 0.0529 -3.3754 Dipole moment in unit cell = 0.0000 0.0000 1.1457 D Electric field for dipole correction = -0.000000 -0.000000 -0.000552 Ry/Bohr/e siesta: 8 -92229.1761 -92229.1423 -92229.1546 0.0461 -3.3485 Dipole moment in unit cell = 0.0000 0.0000 1.4756 D Electric field for dipole correction = -0.000000 -0.000000 -0.000711 Ry/Bohr/e siesta: 9 -92229.1552 -92229.1040 -92229.1145 0.0252 -3.3932 Dipole moment in unit cell = 0.0000 0.0000 1.4487 D Electric field for dipole correction = -0.000000 -0.000000 -0.000698 Ry/Bohr/e siesta: 10 -92229.1588 -92229.0927 -92229.1025 0.0137 -3.3997 Dipole moment in unit cell = 0.0000 0.0000 1.3599 D Electric field for dipole correction = -0.000000 -0.000000 -0.000655 Ry/Bohr/e siesta: 11 -92229.1535 -92229.1050 -92229.1145 0.0067 -3.4005 Dipole moment in unit cell = 0.0000 0.0000 1.3481 D Electric field for dipole correction = -0.000000 -0.000000 -0.000650 Ry/Bohr/e siesta: 12 -92229.1530 -92229.1101 -92229.1197 0.0080 -3.4036 Dipole moment in unit cell = 0.0000 0.0000 1.3707 D Electric field for dipole correction = -0.000000 -0.000000 -0.000661 Ry/Bohr/e siesta: 13 -92229.1521 -92229.1267 -92229.1366 0.0017 -3.4017 Dipole moment in unit cell = 0.0000 0.0000 1.3948 D Electric field for dipole correction = -0.000000 -0.000000 -0.000672 Ry/Bohr/e siesta: 14 -92229.1520 -92229.1273 -92229.1372 0.0015 -3.4025 Dipole moment in unit cell = 0.0000 0.0000 1.4208 D Electric field for dipole correction = -0.000000 -0.000000 -0.000685 Ry/Bohr/e siesta: 15 -92229.1518 -92229.1381 -92229.1480 0.0016 -3.4028 Dipole moment in unit cell = 0.0000 0.0000 1.4041 D Electric field for dipole correction = -0.000000 -0.000000 -0.000677 Ry/Bohr/e siesta: 16 -92229.1519 -92229.1422 -92229.1522 0.0010 -3.4018 Dipole moment in unit cell = 0.0000 0.0000 1.4033 D Electric field for dipole correction = -0.000000 -0.000000 -0.000676 Ry/Bohr/e siesta: 17 -92229.1519 -92229.1474 -92229.1573 0.0003 -3.4016 Dipole moment in unit cell = 0.0000 0.0000 1.4069 D Electric field for dipole correction = -0.000000 -0.000000 -0.000678 Ry/Bohr/e siesta: E_KS(eV) = -92229.1483 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.370982 -7.164230 0.490122 ---------------------------------------- Max 1.704767 Res 0.429558 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.704767 constrained Stress-tensor-Voigt (kbar): -34.11 -45.79 -29.44 -0.69 -0.55 -0.27 (Free)E + p*V (eV/cell) -92159.9987 Target enthalpy (eV/cell) -92229.1582 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 11.205 0.447 0.214 1.979 1.979 1.970 1.983 1.970 0.007 0.004 0.001 0.003 0.008 0.231 0.180 0.230 2 11.177 0.409 0.232 1.978 1.977 1.970 1.979 1.970 0.007 0.003 0.002 0.003 0.008 0.235 0.179 0.225 3 11.215 0.453 0.216 1.978 1.979 1.970 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.232 0.180 0.232 4 11.357 0.556 0.232 1.979 1.971 1.968 1.979 1.969 0.008 0.008 0.005 0.003 0.010 0.242 0.225 0.203 5 11.203 0.447 0.214 1.979 1.979 1.969 1.983 1.970 0.007 0.004 0.001 0.003 0.008 0.230 0.180 0.229 6 11.181 0.411 0.232 1.978 1.977 1.970 1.979 1.969 0.007 0.003 0.002 0.003 0.008 0.235 0.181 0.226 13 11.189 0.325 0.251 1.981 1.972 1.978 1.982 1.971 0.003 0.006 0.006 0.003 0.005 0.244 0.244 0.217 15 11.199 0.360 0.226 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.006 0.004 0.005 0.237 0.242 0.221 17 11.187 0.343 0.235 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.006 0.003 0.005 0.238 0.240 0.220 19 11.192 0.366 0.229 1.981 1.975 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.005 0.220 0.240 0.225 21 11.189 0.324 0.251 1.981 1.972 1.978 1.982 1.971 0.003 0.006 0.006 0.003 0.005 0.244 0.244 0.217 23 11.193 0.370 0.226 1.981 1.975 1.975 1.980 1.975 0.004 0.006 0.007 0.006 0.005 0.221 0.239 0.225 25 11.163 0.302 0.265 1.978 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.237 0.226 0.227 26 11.182 0.335 0.245 1.979 1.974 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.235 0.226 0.231 27 11.178 0.330 0.247 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.007 0.234 0.228 0.229 28 11.185 0.336 0.246 1.979 1.974 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.236 0.224 0.233 29 11.163 0.301 0.265 1.978 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.237 0.226 0.227 30 11.185 0.335 0.246 1.979 1.974 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.236 0.224 0.233 37 11.157 0.307 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 0.225 39 11.166 0.316 0.249 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.230 0.233 0.227 41 11.157 0.307 0.253 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.231 0.230 0.225 43 11.160 0.308 0.254 1.980 1.976 1.975 1.979 1.975 0.004 0.005 0.005 0.004 0.005 0.229 0.233 0.226 45 11.161 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 47 11.165 0.316 0.249 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.006 0.004 0.005 0.230 0.232 0.227 49 11.168 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 0.229 0.226 50 11.168 0.314 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 51 11.168 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 0.229 0.226 52 11.168 0.313 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 53 11.170 0.313 0.253 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 54 11.168 0.314 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 61 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 63 11.155 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 65 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 67 11.155 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 69 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 71 11.155 0.303 0.257 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.228 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 11.191 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 0.243 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 0.244 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 0.243 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 11.209 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 11.209 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 0.191 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 0.479 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 6.820 1.868 -0.045 1.712 1.881 1.687 -0.088 -0.145 -0.083 0.008 0.006 0.006 0.007 0.006 8 6.809 1.867 -0.043 1.707 1.881 1.672 -0.084 -0.141 -0.082 0.008 0.006 0.006 0.006 0.006 9 6.788 1.859 -0.040 1.736 1.819 1.690 -0.088 -0.123 -0.093 0.005 0.004 0.008 0.005 0.006 10 6.799 1.873 -0.046 1.705 1.880 1.661 -0.083 -0.140 -0.084 0.008 0.006 0.006 0.006 0.006 11 6.813 1.870 -0.045 1.711 1.879 1.682 -0.089 -0.144 -0.082 0.008 0.006 0.006 0.007 0.006 12 6.809 1.866 -0.043 1.707 1.881 1.672 -0.084 -0.141 -0.082 0.008 0.006 0.006 0.006 0.006 14 6.813 1.871 -0.050 1.712 1.739 1.813 -0.091 -0.101 -0.116 0.009 0.007 0.006 0.008 0.007 16 6.816 1.870 -0.049 1.728 1.742 1.798 -0.094 -0.102 -0.112 0.009 0.006 0.006 0.008 0.007 18 6.817 1.868 -0.047 1.738 1.731 1.800 -0.094 -0.101 -0.114 0.009 0.006 0.006 0.008 0.007 20 6.823 1.871 -0.051 1.738 1.753 1.788 -0.097 -0.105 -0.110 0.009 0.007 0.006 0.008 0.007 22 6.812 1.871 -0.050 1.712 1.737 1.812 -0.092 -0.100 -0.115 0.009 0.007 0.006 0.008 0.007 24 6.823 1.871 -0.051 1.738 1.753 1.788 -0.097 -0.105 -0.110 0.009 0.007 0.006 0.008 0.007 31 6.835 1.860 -0.047 1.771 1.776 1.762 -0.106 -0.112 -0.105 0.008 0.007 0.007 0.008 0.006 32 6.831 1.858 -0.046 1.765 1.771 1.768 -0.105 -0.111 -0.106 0.008 0.007 0.006 0.008 0.006 33 6.836 1.859 -0.047 1.769 1.778 1.763 -0.105 -0.113 -0.105 0.008 0.007 0.007 0.008 0.006 34 6.834 1.859 -0.046 1.779 1.754 1.774 -0.108 -0.106 -0.107 0.008 0.007 0.007 0.008 0.006 35 6.835 1.860 -0.047 1.771 1.776 1.762 -0.105 -0.112 -0.105 0.008 0.007 0.007 0.008 0.006 36 6.835 1.859 -0.046 1.780 1.754 1.775 -0.109 -0.106 -0.107 0.008 0.007 0.007 0.008 0.006 38 6.848 1.856 -0.047 1.763 1.778 1.786 -0.104 -0.110 -0.112 0.009 0.007 0.007 0.009 0.006 40 6.841 1.857 -0.046 1.764 1.772 1.782 -0.105 -0.109 -0.109 0.008 0.007 0.006 0.009 0.006 42 6.848 1.856 -0.047 1.763 1.778 1.786 -0.104 -0.110 -0.112 0.009 0.007 0.007 0.009 0.006 44 6.842 1.857 -0.046 1.764 1.772 1.782 -0.105 -0.110 -0.109 0.009 0.007 0.006 0.009 0.006 46 6.843 1.856 -0.046 1.760 1.775 1.786 -0.103 -0.110 -0.111 0.009 0.007 0.006 0.009 0.006 48 6.841 1.857 -0.046 1.764 1.772 1.782 -0.105 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 55 6.843 1.856 -0.045 1.772 1.768 1.780 -0.107 -0.108 -0.109 0.009 0.007 0.007 0.008 0.006 56 6.843 1.856 -0.046 1.773 1.766 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.843 1.856 -0.045 1.772 1.768 1.780 -0.107 -0.108 -0.109 0.009 0.007 0.007 0.008 0.006 58 6.845 1.856 -0.046 1.775 1.766 1.783 -0.109 -0.107 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.843 1.856 -0.046 1.773 1.768 1.780 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.843 1.856 -0.046 1.773 1.766 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 62 6.842 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 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 1.767 1.782 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 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 70 6.842 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 72 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 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 1.869 -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 1.814 -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 -0.084 -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 -0.038 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 -0.037 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 -0.038 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 2.559 1.569 0.014 0.123 0.393 0.200 0.018 0.015 0.038 0.011 0.048 0.053 0.061 0.016 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 870 MB siesta: ============================== Begin CG move = 7 ============================== outcoor: Atomic coordinates (fractional): 0.99947919 0.66322868 0.37310347 1 1 Zn 0.49920538 0.66387018 0.37339770 1 2 Zn 0.99966596 0.32965737 0.37290773 1 3 Zn 0.47097339 0.32994206 0.36943441 1 4 Zn 0.99953372 0.99621382 0.37312263 1 5 Zn 0.49915948 0.99581815 0.37338020 1 6 Zn 0.67870819 0.66244320 0.37730468 2 7 O 0.18028780 0.66319012 0.37662488 2 8 O 0.67958137 0.33033041 0.38272083 2 9 O 0.18148258 0.33036094 0.37661390 2 10 O 0.67861284 0.99864476 0.37743218 2 11 O 0.18027572 0.99743328 0.37662849 2 12 O 0.23279986 0.16203514 0.34664449 1 13 Zn 0.43009172 0.15461203 0.34433246 2 14 O 0.73462463 0.82977367 0.34688009 1 15 Zn 0.92997610 0.83052103 0.34672122 2 16 O 0.23387839 0.82982223 0.34668594 1 17 Zn 0.43091289 0.83048251 0.34674190 2 18 O 0.73851068 0.50403589 0.34525372 1 19 Zn 0.92988795 0.49652375 0.34686960 2 20 O 0.23272444 0.49756981 0.34665297 1 21 Zn 0.42994295 0.50683480 0.34427395 2 22 O 0.73856664 0.15887356 0.34516439 1 23 Zn 0.92989538 0.16453598 0.34686953 2 24 O 0.49300822 0.16223259 0.28000385 1 25 Zn 0.99389259 0.82976358 0.28083736 1 26 Zn 0.49334335 0.82976964 0.28072661 1 27 Zn 0.99396248 0.49645024 0.28073108 1 28 Zn 0.49301921 0.49728591 0.27998318 1 29 Zn 0.99397130 0.16309694 0.28073419 1 30 Zn 0.18312569 0.16380960 0.28119715 2 31 O 0.68274134 0.83035978 0.28129976 2 32 O 0.18294673 0.83035197 0.28107707 2 33 O 0.68243056 0.49586797 0.28166839 2 34 O 0.18313481 0.49689069 0.28120179 2 35 O 0.68255241 0.16492415 0.28166189 2 36 O 0.24152679 0.99627209 0.25015124 1 37 Zn 0.43254870 0.99699786 0.25084693 2 38 O 0.74187271 0.66328003 0.24994593 1 39 Zn 0.93202457 0.66358537 0.25093326 2 40 O 0.24152361 0.66322630 0.25014849 1 41 Zn 0.43254668 0.66373632 0.25085577 2 42 O 0.74230716 0.32976101 0.24959466 1 43 Zn 0.93208099 0.33035899 0.25094211 2 44 O 0.24134125 0.32974173 0.25009396 1 45 Zn 0.43263767 0.33039836 0.25099934 2 46 O 0.74187655 0.99625208 0.24995453 1 47 Zn 0.93203634 0.99713128 0.25093300 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 0.62143277 0.32782047 0.43876039 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 3.0121 D Electric field for dipole correction = -0.000000 -0.000000 -0.001452 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.4263 -92229.1479 -92229.1578 0.1082 -3.5753 Dipole moment in unit cell = -0.0000 -0.0000 -14.6753 D Electric field for dipole correction = 0.000000 0.000000 0.007073 Ry/Bohr/e siesta: 2 -92244.7873 -92227.6850 -92227.7095 1.3478 -3.8859 Dipole moment in unit cell = 0.0000 0.0000 2.4449 D Electric field for dipole correction = -0.000000 -0.000000 -0.001178 Ry/Bohr/e siesta: 3 -92229.3499 -92229.1508 -92229.2720 0.0869 -3.4803 Dipole moment in unit cell = 0.0000 0.0000 1.2349 D Electric field for dipole correction = -0.000000 -0.000000 -0.000595 Ry/Bohr/e siesta: 4 -92229.3085 -92229.1441 -92229.1636 0.0814 -3.3695 Dipole moment in unit cell = 0.0000 0.0000 1.4307 D Electric field for dipole correction = -0.000000 -0.000000 -0.000690 Ry/Bohr/e siesta: 5 -92229.3022 -92229.1476 -92229.1573 0.0809 -3.3762 Dipole moment in unit cell = 0.0000 0.0000 1.6739 D Electric field for dipole correction = -0.000000 -0.000000 -0.000807 Ry/Bohr/e siesta: 6 -92229.2975 -92229.1549 -92229.1651 0.0768 -3.3949 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: 7 -92229.2922 -92229.2023 -92229.2138 0.0276 -3.4456 Dipole moment in unit cell = 0.0000 0.0000 1.4323 D Electric field for dipole correction = -0.000000 -0.000000 -0.000690 Ry/Bohr/e siesta: 8 -92229.2914 -92229.2024 -92229.2142 0.0188 -3.4319 Dipole moment in unit cell = 0.0000 0.0000 1.4839 D Electric field for dipole correction = -0.000000 -0.000000 -0.000715 Ry/Bohr/e siesta: 9 -92229.2819 -92229.2416 -92229.2524 0.0088 -3.4078 Dipole moment in unit cell = 0.0000 0.0000 1.4995 D Electric field for dipole correction = -0.000000 -0.000000 -0.000723 Ry/Bohr/e siesta: 10 -92229.2821 -92229.2450 -92229.2570 0.0077 -3.4073 Dipole moment in unit cell = 0.0000 0.0000 1.5343 D Electric field for dipole correction = -0.000000 -0.000000 -0.000739 Ry/Bohr/e siesta: 11 -92229.2801 -92229.2627 -92229.2748 0.0058 -3.4029 Dipole moment in unit cell = 0.0000 0.0000 1.5533 D Electric field for dipole correction = -0.000000 -0.000000 -0.000749 Ry/Bohr/e siesta: 12 -92229.2800 -92229.2635 -92229.2746 0.0042 -3.4048 Dipole moment in unit cell = 0.0000 0.0000 1.5037 D Electric field for dipole correction = -0.000000 -0.000000 -0.000725 Ry/Bohr/e siesta: 13 -92229.2798 -92229.2688 -92229.2800 0.0012 -3.4027 Dipole moment in unit cell = 0.0000 0.0000 1.5001 D Electric field for dipole correction = -0.000000 -0.000000 -0.000723 Ry/Bohr/e siesta: 14 -92229.2799 -92229.2692 -92229.2805 0.0010 -3.4027 Dipole moment in unit cell = 0.0000 0.0000 1.4999 D Electric field for dipole correction = -0.000000 -0.000000 -0.000723 Ry/Bohr/e siesta: 15 -92229.2798 -92229.2743 -92229.2856 0.0005 -3.4035 Dipole moment in unit cell = 0.0000 0.0000 1.4990 D Electric field for dipole correction = -0.000000 -0.000000 -0.000722 Ry/Bohr/e siesta: 16 -92229.2799 -92229.2748 -92229.2860 0.0005 -3.4035 Dipole moment in unit cell = 0.0000 0.0000 1.4964 D Electric field for dipole correction = -0.000000 -0.000000 -0.000721 Ry/Bohr/e siesta: E_KS(eV) = -92229.2768 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.459914 -7.711893 -0.489644 ---------------------------------------- Max 1.385739 Res 0.373874 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.916249 constrained Stress-tensor-Voigt (kbar): -33.37 -44.88 -29.24 -0.58 -0.47 -0.53 (Free)E + p*V (eV/cell) -92161.3007 Target enthalpy (eV/cell) -92229.2880 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 11.206 0.452 0.211 1.979 1.979 1.970 1.983 1.970 0.007 0.004 0.001 0.003 0.008 0.230 0.179 0.230 2 11.186 0.424 0.224 1.979 1.977 1.971 1.980 1.970 0.007 0.004 0.002 0.003 0.008 0.233 0.178 0.227 3 11.215 0.455 0.214 1.979 1.979 1.971 1.982 1.970 0.007 0.004 0.001 0.003 0.008 0.231 0.180 0.232 4 11.336 0.509 0.256 1.978 1.969 1.966 1.978 1.967 0.008 0.008 0.005 0.003 0.010 0.240 0.232 0.206 5 11.205 0.452 0.211 1.979 1.979 1.970 1.983 1.970 0.007 0.004 0.001 0.003 0.008 0.230 0.179 0.230 6 11.189 0.425 0.224 1.979 1.977 1.971 1.980 1.970 0.007 0.004 0.002 0.003 0.008 0.233 0.179 0.227 13 11.191 0.330 0.246 1.981 1.973 1.978 1.982 1.972 0.003 0.006 0.006 0.003 0.005 0.245 0.244 0.216 15 11.197 0.359 0.225 1.981 1.974 1.978 1.982 1.973 0.003 0.006 0.006 0.004 0.005 0.238 0.242 0.221 17 11.188 0.344 0.233 1.981 1.973 1.978 1.982 1.972 0.004 0.006 0.006 0.003 0.005 0.240 0.241 0.219 19 11.187 0.357 0.231 1.981 1.975 1.975 1.979 1.974 0.004 0.006 0.007 0.005 0.005 0.223 0.240 0.225 21 11.191 0.330 0.247 1.981 1.973 1.978 1.982 1.972 0.003 0.006 0.006 0.003 0.005 0.245 0.244 0.216 23 11.188 0.359 0.229 1.981 1.975 1.975 1.979 1.975 0.004 0.006 0.007 0.005 0.005 0.223 0.239 0.225 25 11.162 0.302 0.264 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.237 0.225 0.228 26 11.177 0.330 0.246 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.234 0.226 0.231 27 11.175 0.326 0.248 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.229 28 11.180 0.330 0.247 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.235 0.224 0.232 29 11.163 0.301 0.265 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.237 0.225 0.228 30 11.179 0.330 0.248 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.235 0.224 0.232 37 11.157 0.306 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 0.225 39 11.164 0.313 0.251 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.230 0.233 0.227 41 11.156 0.306 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 0.225 43 11.158 0.305 0.255 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.230 0.233 0.227 45 11.160 0.308 0.254 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.232 0.232 0.225 47 11.163 0.313 0.251 1.980 1.976 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.230 0.232 0.227 49 11.166 0.309 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 0.226 50 11.166 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 51 11.166 0.309 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 0.226 52 11.166 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 53 11.167 0.310 0.254 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 54 11.166 0.311 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 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 11.154 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 65 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 0.227 0.230 67 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 69 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 71 11.154 0.302 0.257 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 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 11.191 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 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 0.244 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 11.192 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 11.209 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 0.169 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 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 0.169 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 6.816 1.867 -0.044 1.714 1.881 1.683 -0.088 -0.144 -0.084 0.008 0.006 0.006 0.006 0.006 8 6.807 1.865 -0.042 1.710 1.882 1.670 -0.085 -0.141 -0.082 0.008 0.006 0.006 0.006 0.006 9 6.755 1.847 -0.033 1.733 1.774 1.692 -0.088 -0.104 -0.094 0.006 0.003 0.008 0.005 0.006 10 6.801 1.870 -0.045 1.710 1.880 1.661 -0.084 -0.140 -0.083 0.008 0.006 0.006 0.006 0.006 11 6.811 1.868 -0.044 1.713 1.879 1.679 -0.089 -0.144 -0.083 0.008 0.005 0.006 0.006 0.006 12 6.807 1.865 -0.042 1.710 1.882 1.670 -0.085 -0.141 -0.082 0.008 0.006 0.006 0.006 0.006 14 6.822 1.871 -0.051 1.719 1.741 1.816 -0.093 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.818 1.870 -0.049 1.735 1.737 1.800 -0.097 -0.102 -0.112 0.009 0.006 0.006 0.008 0.007 18 6.818 1.868 -0.048 1.739 1.729 1.804 -0.096 -0.100 -0.114 0.009 0.006 0.006 0.008 0.007 20 6.823 1.870 -0.051 1.743 1.747 1.791 -0.099 -0.104 -0.110 0.009 0.007 0.006 0.008 0.007 22 6.821 1.871 -0.051 1.719 1.740 1.816 -0.093 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.823 1.870 -0.051 1.743 1.747 1.791 -0.099 -0.104 -0.110 0.009 0.007 0.006 0.008 0.007 31 6.837 1.859 -0.047 1.771 1.777 1.764 -0.106 -0.112 -0.106 0.008 0.007 0.007 0.008 0.006 32 6.834 1.858 -0.046 1.766 1.773 1.769 -0.105 -0.111 -0.106 0.008 0.007 0.006 0.008 0.006 33 6.838 1.859 -0.047 1.770 1.780 1.764 -0.105 -0.113 -0.106 0.008 0.007 0.007 0.008 0.006 34 6.837 1.858 -0.046 1.779 1.759 1.774 -0.109 -0.107 -0.107 0.008 0.007 0.007 0.008 0.006 35 6.837 1.859 -0.047 1.771 1.777 1.764 -0.106 -0.112 -0.106 0.008 0.007 0.007 0.008 0.006 36 6.838 1.858 -0.046 1.779 1.759 1.775 -0.109 -0.107 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.847 1.856 -0.046 1.764 1.776 1.786 -0.105 -0.109 -0.112 0.009 0.007 0.007 0.009 0.006 40 6.842 1.857 -0.046 1.765 1.772 1.782 -0.105 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 42 6.847 1.856 -0.046 1.764 1.776 1.786 -0.105 -0.109 -0.112 0.009 0.007 0.007 0.009 0.006 44 6.843 1.857 -0.046 1.765 1.773 1.782 -0.105 -0.109 -0.109 0.009 0.007 0.006 0.009 0.006 46 6.844 1.856 -0.046 1.761 1.774 1.786 -0.104 -0.110 -0.111 0.009 0.007 0.006 0.009 0.006 48 6.842 1.857 -0.046 1.765 1.772 1.782 -0.105 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 55 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 56 6.844 1.856 -0.046 1.773 1.766 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 57 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 58 6.845 1.856 -0.046 1.774 1.767 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.843 1.856 -0.046 1.772 1.768 1.781 -0.108 -0.108 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.844 1.856 -0.046 1.773 1.766 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 62 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 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 1.767 1.782 1.772 -0.105 -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 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 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 72 6.843 1.858 -0.047 1.768 1.781 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 1.764 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 -0.051 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 1.764 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 1.764 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 1.722 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 1.722 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 1.876 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 -0.038 1.712 1.876 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 -0.037 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 2.615 1.604 0.011 0.118 0.398 0.217 0.014 0.025 0.040 0.012 0.045 0.054 0.060 0.017 mulliken: Qtot = 867.000 cgvc: Finished line minimization 2. Mean atomic displacement = 0.0615 * Maximum dynamic memory allocated = 870 MB siesta: ============================== Begin CG move = 8 ============================== outcoor: Atomic coordinates (fractional): 0.99992866 0.66316474 0.37265474 1 1 Zn 0.49780843 0.66739797 0.37334191 1 2 Zn 1.00166430 0.32919298 0.37275348 1 3 Zn 0.47045648 0.32968500 0.37089400 1 4 Zn 0.99978333 0.99499126 0.37265472 1 5 Zn 0.49800995 0.99128071 0.37329309 1 6 Zn 0.68360225 0.66242928 0.38009597 2 7 O 0.18234790 0.66322976 0.37911021 2 8 O 0.67720734 0.33008028 0.38483186 2 9 O 0.18630680 0.32917315 0.37883004 2 10 O 0.68420811 0.99843977 0.37970345 2 11 O 0.18240705 0.99519683 0.37914248 2 12 O 0.23404560 0.16079389 0.34652799 1 13 Zn 0.42508030 0.15528251 0.34391496 2 14 O 0.73411327 0.82969271 0.34798945 1 15 Zn 0.92599798 0.82871882 0.34698276 2 16 O 0.23658298 0.82886153 0.34709613 1 17 Zn 0.42715794 0.82884058 0.34692276 2 18 O 0.73556854 0.50279917 0.34643283 1 19 Zn 0.92704395 0.49466706 0.34723052 2 20 O 0.23399406 0.49765721 0.34653948 1 21 Zn 0.42474463 0.50253896 0.34378552 2 22 O 0.73503955 0.16067652 0.34670007 1 23 Zn 0.92713654 0.16276257 0.34718377 2 24 O 0.49454420 0.16172035 0.27992784 1 25 Zn 0.99411648 0.82883409 0.28175376 1 26 Zn 0.49358112 0.82884762 0.28183096 1 27 Zn 0.99478903 0.49555986 0.28135357 1 28 Zn 0.49442324 0.49650428 0.27989726 1 29 Zn 0.99476983 0.16213294 0.28136166 1 30 Zn 0.18454009 0.16264964 0.28241416 2 31 O 0.68504023 0.82910079 0.28283341 2 32 O 0.18460217 0.82912106 0.28241929 2 33 O 0.68486112 0.49421730 0.28304794 2 34 O 0.18449325 0.49561352 0.28240664 2 35 O 0.68499348 0.16443208 0.28301061 2 36 O 0.24325988 0.99536153 0.25025139 1 37 Zn 0.43265605 0.99426968 0.25062613 2 38 O 0.74302213 0.66199630 0.24996083 1 39 Zn 0.93268180 0.66223574 0.25136821 2 40 O 0.24327133 0.66200450 0.25028363 1 41 Zn 0.43267265 0.66398830 0.25063311 2 42 O 0.74408248 0.32881065 0.24916030 1 43 Zn 0.93308189 0.32915813 0.25136340 2 44 O 0.24279665 0.32864523 0.25010761 1 45 Zn 0.43280838 0.32911006 0.25115762 2 46 O 0.74307438 0.99529281 0.25000345 1 47 Zn 0.93271227 0.99606900 0.25136753 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 0.63104816 0.32770494 0.43891874 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 0.6725 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.8309 -92228.4394 -92228.4505 0.1169 -3.5193 Dipole moment in unit cell = 0.0000 0.0000 4.6511 D Electric field for dipole correction = -0.000000 -0.000000 -0.002242 Ry/Bohr/e siesta: 2 -92231.4066 -92229.0960 -92229.1047 0.3125 -4.0433 Dipole moment in unit cell = 0.0000 0.0000 1.6931 D Electric field for dipole correction = -0.000000 -0.000000 -0.000816 Ry/Bohr/e siesta: 3 -92229.6508 -92228.7770 -92228.8208 0.0833 -3.4859 Dipole moment in unit cell = 0.0000 0.0000 1.6555 D Electric field for dipole correction = -0.000000 -0.000000 -0.000798 Ry/Bohr/e siesta: 4 -92229.6476 -92228.7835 -92228.7956 0.0824 -3.4817 Dipole moment in unit cell = 0.0000 0.0000 0.8552 D Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e siesta: 5 -92229.6305 -92229.0388 -92229.0506 0.0461 -3.3993 Dipole moment in unit cell = 0.0000 0.0000 0.8560 D Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e siesta: 6 -92229.6303 -92229.0388 -92229.0494 0.0461 -3.3995 Dipole moment in unit cell = 0.0000 0.0000 1.2438 D Electric field for dipole correction = -0.000000 -0.000000 -0.000599 Ry/Bohr/e siesta: 7 -92229.6075 -92229.3547 -92229.3653 0.0194 -3.4600 Dipole moment in unit cell = 0.0000 0.0000 1.1210 D Electric field for dipole correction = -0.000000 -0.000000 -0.000540 Ry/Bohr/e siesta: 8 -92229.6075 -92229.3676 -92229.3773 0.0174 -3.4526 Dipole moment in unit cell = 0.0000 0.0000 1.1072 D Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e siesta: 9 -92229.5981 -92229.5342 -92229.5437 0.0076 -3.4500 Dipole moment in unit cell = 0.0000 0.0000 1.0598 D Electric field for dipole correction = -0.000000 -0.000000 -0.000511 Ry/Bohr/e siesta: 10 -92229.5984 -92229.5485 -92229.5581 0.0063 -3.4489 Dipole moment in unit cell = 0.0000 0.0000 1.1687 D Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e siesta: 11 -92229.5970 -92229.5653 -92229.5748 0.0048 -3.4529 Dipole moment in unit cell = 0.0000 0.0000 1.0923 D Electric field for dipole correction = -0.000000 -0.000000 -0.000526 Ry/Bohr/e siesta: 12 -92229.5968 -92229.5725 -92229.5822 0.0029 -3.4482 Dipole moment in unit cell = 0.0000 0.0000 1.0422 D Electric field for dipole correction = -0.000000 -0.000000 -0.000502 Ry/Bohr/e siesta: 13 -92229.5967 -92229.5800 -92229.5896 0.0015 -3.4462 Dipole moment in unit cell = 0.0000 0.0000 1.0680 D Electric field for dipole correction = -0.000000 -0.000000 -0.000515 Ry/Bohr/e siesta: 14 -92229.5966 -92229.5855 -92229.5950 0.0011 -3.4479 Dipole moment in unit cell = 0.0000 0.0000 1.0699 D Electric field for dipole correction = -0.000000 -0.000000 -0.000516 Ry/Bohr/e siesta: 15 -92229.5965 -92229.5869 -92229.5964 0.0011 -3.4478 Dipole moment in unit cell = 0.0000 0.0000 1.0726 D Electric field for dipole correction = -0.000000 -0.000000 -0.000517 Ry/Bohr/e siesta: 16 -92229.5966 -92229.5912 -92229.6008 0.0003 -3.4482 Dipole moment in unit cell = 0.0000 0.0000 1.0734 D Electric field for dipole correction = -0.000000 -0.000000 -0.000517 Ry/Bohr/e siesta: E_KS(eV) = -92229.5915 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.769627 -5.657354 0.377987 ---------------------------------------- Max 1.832727 Res 0.400255 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.832727 constrained Stress-tensor-Voigt (kbar): -30.77 -40.17 -29.61 0.02 -0.10 0.11 (Free)E + p*V (eV/cell) -92166.0066 Target enthalpy (eV/cell) -92229.6010 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 11.215 0.463 0.208 1.979 1.980 1.971 1.982 1.970 0.008 0.004 0.001 0.003 0.008 0.230 0.178 0.229 2 11.215 0.467 0.210 1.979 1.979 1.974 1.981 1.972 0.007 0.003 0.002 0.003 0.008 0.232 0.174 0.225 3 11.234 0.477 0.208 1.979 1.980 1.972 1.981 1.971 0.008 0.004 0.002 0.002 0.008 0.232 0.179 0.233 4 11.332 0.534 0.234 1.978 1.970 1.968 1.978 1.970 0.008 0.008 0.005 0.003 0.010 0.243 0.224 0.201 5 11.214 0.464 0.208 1.979 1.980 1.971 1.982 1.971 0.008 0.003 0.001 0.003 0.008 0.230 0.178 0.229 6 11.217 0.468 0.209 1.979 1.979 1.974 1.981 1.973 0.007 0.003 0.002 0.003 0.008 0.232 0.174 0.226 13 11.193 0.326 0.248 1.982 1.973 1.976 1.981 1.972 0.002 0.006 0.006 0.003 0.005 0.247 0.243 0.220 15 11.195 0.345 0.235 1.982 1.973 1.977 1.982 1.972 0.003 0.006 0.006 0.004 0.005 0.238 0.242 0.225 17 11.190 0.334 0.240 1.982 1.974 1.977 1.981 1.973 0.003 0.006 0.006 0.003 0.005 0.244 0.243 0.219 19 11.187 0.356 0.234 1.982 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.221 0.239 0.226 21 11.192 0.325 0.249 1.982 1.973 1.976 1.981 1.972 0.002 0.006 0.006 0.003 0.005 0.247 0.244 0.220 23 11.185 0.354 0.233 1.982 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.222 0.239 0.226 25 11.175 0.323 0.253 1.979 1.975 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.236 0.226 0.228 26 11.183 0.339 0.241 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.005 0.006 0.234 0.227 0.230 27 11.180 0.334 0.245 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.224 0.230 28 11.183 0.336 0.244 1.979 1.974 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.236 0.225 0.231 29 11.174 0.322 0.254 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.226 0.228 30 11.182 0.336 0.244 1.979 1.974 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.235 0.226 0.231 37 11.164 0.319 0.248 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.231 0.231 0.225 39 11.172 0.330 0.242 1.981 1.976 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.232 0.228 41 11.164 0.319 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.231 0.231 0.225 43 11.165 0.317 0.249 1.981 1.976 1.975 1.979 1.975 0.004 0.005 0.006 0.005 0.005 0.229 0.232 0.228 45 11.165 0.318 0.249 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.231 0.231 0.225 47 11.172 0.331 0.241 1.981 1.975 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.228 49 11.165 0.309 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.237 0.229 0.226 50 11.169 0.317 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.227 51 11.165 0.309 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.237 0.228 0.226 52 11.169 0.316 0.251 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 53 11.170 0.313 0.253 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 54 11.169 0.317 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.227 61 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 0.230 63 11.155 0.304 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.229 0.230 65 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 67 11.155 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 69 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 0.230 71 11.155 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 0.228 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 11.191 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 0.243 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 0.244 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 0.243 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 0.244 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 0.480 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 0.480 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 11.209 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 6.792 1.879 -0.046 1.701 1.870 1.664 -0.084 -0.142 -0.083 0.007 0.006 0.006 0.006 0.005 8 6.788 1.874 -0.043 1.710 1.869 1.651 -0.085 -0.140 -0.079 0.007 0.005 0.006 0.006 0.006 9 6.808 1.863 -0.045 1.744 1.836 1.695 -0.092 -0.129 -0.094 0.006 0.004 0.008 0.005 0.006 10 6.781 1.881 -0.046 1.708 1.867 1.642 -0.083 -0.138 -0.081 0.008 0.005 0.006 0.006 0.006 11 6.790 1.879 -0.045 1.699 1.874 1.663 -0.084 -0.142 -0.083 0.007 0.005 0.006 0.006 0.005 12 6.787 1.874 -0.043 1.709 1.869 1.650 -0.085 -0.140 -0.079 0.007 0.005 0.006 0.006 0.006 14 6.814 1.872 -0.050 1.724 1.741 1.800 -0.096 -0.102 -0.111 0.009 0.007 0.006 0.008 0.006 16 6.821 1.869 -0.050 1.737 1.747 1.794 -0.098 -0.104 -0.111 0.009 0.006 0.006 0.008 0.007 18 6.837 1.871 -0.053 1.746 1.743 1.806 -0.097 -0.104 -0.115 0.009 0.007 0.006 0.009 0.007 20 6.817 1.870 -0.050 1.739 1.751 1.783 -0.098 -0.105 -0.109 0.008 0.006 0.006 0.008 0.007 22 6.815 1.872 -0.051 1.726 1.741 1.800 -0.096 -0.102 -0.112 0.009 0.007 0.006 0.008 0.006 24 6.816 1.870 -0.049 1.738 1.750 1.784 -0.098 -0.104 -0.109 0.008 0.006 0.006 0.008 0.007 31 6.836 1.860 -0.047 1.775 1.770 1.765 -0.107 -0.110 -0.106 0.008 0.007 0.007 0.009 0.006 32 6.825 1.859 -0.045 1.767 1.762 1.766 -0.105 -0.108 -0.105 0.008 0.007 0.006 0.008 0.006 33 6.832 1.859 -0.046 1.771 1.771 1.763 -0.106 -0.110 -0.106 0.008 0.007 0.006 0.008 0.006 34 6.831 1.859 -0.046 1.783 1.746 1.773 -0.109 -0.104 -0.107 0.008 0.007 0.007 0.008 0.006 35 6.836 1.860 -0.047 1.775 1.770 1.765 -0.107 -0.110 -0.106 0.008 0.007 0.007 0.009 0.006 36 6.830 1.859 -0.046 1.781 1.747 1.773 -0.109 -0.104 -0.106 0.008 0.007 0.006 0.008 0.006 38 6.844 1.857 -0.047 1.767 1.774 1.781 -0.106 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 40 6.840 1.857 -0.046 1.766 1.771 1.778 -0.105 -0.109 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.845 1.857 -0.047 1.767 1.774 1.781 -0.106 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 44 6.842 1.857 -0.046 1.767 1.772 1.779 -0.105 -0.109 -0.108 0.008 0.007 0.006 0.009 0.006 46 6.844 1.857 -0.047 1.761 1.778 1.782 -0.104 -0.110 -0.110 0.009 0.007 0.006 0.009 0.006 48 6.840 1.857 -0.046 1.766 1.771 1.778 -0.105 -0.109 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.841 1.856 -0.045 1.771 1.767 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 56 6.842 1.856 -0.046 1.772 1.763 1.784 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.841 1.856 -0.045 1.771 1.767 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 58 6.845 1.856 -0.046 1.776 1.764 1.784 -0.109 -0.106 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.842 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 60 6.842 1.856 -0.046 1.772 1.763 1.784 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 62 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 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 1.858 -0.047 1.767 1.783 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 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 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 1.858 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 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 1.813 -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 -0.084 -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 -0.083 -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 -0.037 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 -0.083 -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 2.531 1.563 0.014 0.122 0.384 0.190 0.018 0.015 0.038 0.010 0.048 0.052 0.061 0.016 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 870 MB siesta: ============================== Begin CG move = 9 ============================== outcoor: Atomic coordinates (fractional): 0.99983727 0.66317774 0.37274598 1 1 Zn 0.49809245 0.66668072 0.37335325 1 2 Zn 1.00125802 0.32928740 0.37278484 1 3 Zn 0.47056157 0.32973726 0.37059725 1 4 Zn 0.99973259 0.99523982 0.37274986 1 5 Zn 0.49824367 0.99220323 0.37331080 1 6 Zn 0.68260722 0.66243211 0.37952847 2 7 O 0.18192905 0.66322170 0.37860491 2 8 O 0.67769001 0.33013114 0.38440266 2 9 O 0.18532597 0.32941464 0.37837947 2 10 O 0.68307052 0.99848145 0.37924168 2 11 O 0.18197373 0.99565153 0.37863135 2 12 O 0.23379232 0.16104625 0.34655168 1 13 Zn 0.42609918 0.15514619 0.34399985 2 14 O 0.73421724 0.82970917 0.34776390 1 15 Zn 0.92680678 0.82908524 0.34692958 2 16 O 0.23603310 0.82905685 0.34701273 1 17 Zn 0.42792137 0.82917440 0.34688599 2 18 O 0.73616672 0.50305061 0.34619310 1 19 Zn 0.92762217 0.49504454 0.34715714 2 20 O 0.23373593 0.49763944 0.34656255 1 21 Zn 0.42580152 0.50341236 0.34388482 2 22 O 0.73575665 0.16030995 0.34638785 1 23 Zn 0.92769745 0.16312313 0.34711989 2 24 O 0.49423192 0.16182450 0.27994329 1 25 Zn 0.99407096 0.82902307 0.28156744 1 26 Zn 0.49353278 0.82903508 0.28160643 1 27 Zn 0.99462098 0.49574089 0.28122701 1 28 Zn 0.49413778 0.49666319 0.27991473 1 29 Zn 0.99460748 0.16232894 0.28123408 1 30 Zn 0.18425253 0.16288547 0.28216673 2 31 O 0.68457284 0.82935676 0.28252160 2 32 O 0.18426560 0.82937132 0.28214640 2 33 O 0.68436695 0.49455290 0.28276746 2 34 O 0.18421707 0.49587318 0.28216168 2 35 O 0.68449718 0.16453212 0.28273640 2 36 O 0.24290752 0.99554666 0.25023103 1 37 Zn 0.43263423 0.99482435 0.25067102 2 38 O 0.74278844 0.66225730 0.24995780 1 39 Zn 0.93254818 0.66251014 0.25127978 2 40 O 0.24291600 0.66225291 0.25025615 1 41 Zn 0.43264704 0.66393707 0.25067838 2 42 O 0.74372153 0.32900387 0.24924861 1 43 Zn 0.93287839 0.32940228 0.25127774 2 44 O 0.24250075 0.32886816 0.25010484 1 45 Zn 0.43277367 0.32937199 0.25112544 2 46 O 0.74283084 0.99548785 0.24999350 1 47 Zn 0.93257485 0.99628497 0.25127918 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 0.62909323 0.32772843 0.43888654 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 1.3280 D Electric field for dipole correction = -0.000000 -0.000000 -0.000640 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92229.6264 -92229.8041 -92229.8136 0.0271 -3.4378 Dipole moment in unit cell = -0.0000 -0.0000 -1.4328 D Electric field for dipole correction = 0.000000 0.000000 0.000691 Ry/Bohr/e siesta: 2 -92229.9858 -92229.5656 -92229.5768 0.0777 -3.5782 Dipole moment in unit cell = 0.0000 0.0000 0.9064 D Electric field for dipole correction = -0.000000 -0.000000 -0.000437 Ry/Bohr/e siesta: 3 -92229.6247 -92229.7731 -92229.7818 0.0235 -3.4228 Dipole moment in unit cell = 0.0000 0.0000 0.9715 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: 4 -92229.6231 -92229.7760 -92229.7855 0.0235 -3.4241 Dipole moment in unit cell = 0.0000 0.0000 0.8121 D Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e siesta: 5 -92229.6318 -92229.6947 -92229.7043 0.0210 -3.4397 Dipole moment in unit cell = 0.0000 0.0000 1.1229 D Electric field for dipole correction = -0.000000 -0.000000 -0.000541 Ry/Bohr/e siesta: 6 -92229.6247 -92229.6704 -92229.6794 0.0115 -3.4527 Dipole moment in unit cell = 0.0000 0.0000 1.3780 D Electric field for dipole correction = -0.000000 -0.000000 -0.000664 Ry/Bohr/e siesta: 7 -92229.6217 -92229.6554 -92229.6645 0.0066 -3.4623 Dipole moment in unit cell = 0.0000 0.0000 1.1711 D Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e siesta: 8 -92229.6180 -92229.6221 -92229.6318 0.0029 -3.4378 Dipole moment in unit cell = 0.0000 0.0000 1.1137 D Electric field for dipole correction = -0.000000 -0.000000 -0.000537 Ry/Bohr/e siesta: 9 -92229.6182 -92229.6205 -92229.6302 0.0033 -3.4333 Dipole moment in unit cell = 0.0000 0.0000 1.1705 D Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e siesta: 10 -92229.6170 -92229.6138 -92229.6235 0.0021 -3.4375 Dipole moment in unit cell = 0.0000 0.0000 1.1689 D Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e siesta: 11 -92229.6171 -92229.6138 -92229.6236 0.0022 -3.4373 Dipole moment in unit cell = 0.0000 0.0000 1.1635 D Electric field for dipole correction = -0.000000 -0.000000 -0.000561 Ry/Bohr/e siesta: 12 -92229.6170 -92229.6146 -92229.6244 0.0006 -3.4376 Dipole moment in unit cell = 0.0000 0.0000 1.1619 D Electric field for dipole correction = -0.000000 -0.000000 -0.000560 Ry/Bohr/e siesta: 13 -92229.6170 -92229.6148 -92229.6246 0.0005 -3.4375 Dipole moment in unit cell = 0.0000 0.0000 1.1633 D Electric field for dipole correction = -0.000000 -0.000000 -0.000561 Ry/Bohr/e siesta: 14 -92229.6170 -92229.6157 -92229.6254 0.0003 -3.4372 Dipole moment in unit cell = 0.0000 0.0000 1.1646 D Electric field for dipole correction = -0.000000 -0.000000 -0.000561 Ry/Bohr/e siesta: E_KS(eV) = -92229.6157 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.897454 -6.079049 0.028812 ---------------------------------------- Max 1.403382 Res 0.374405 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.403382 constrained Stress-tensor-Voigt (kbar): -31.18 -41.08 -29.47 -0.09 -0.17 -0.03 (Free)E + p*V (eV/cell) -92165.2765 Target enthalpy (eV/cell) -92229.6255 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 0.461 0.209 1.979 1.980 1.971 1.982 1.970 0.008 0.004 0.001 0.003 0.008 0.230 0.178 0.229 2 11.209 0.458 0.212 1.979 1.978 1.973 1.981 1.972 0.007 0.003 0.002 0.003 0.008 0.232 0.175 0.225 3 11.230 0.472 0.209 1.979 1.980 1.971 1.982 1.970 0.007 0.004 0.002 0.003 0.008 0.232 0.179 0.233 4 11.333 0.529 0.239 1.978 1.970 1.968 1.978 1.970 0.008 0.008 0.005 0.003 0.010 0.242 0.225 0.202 5 11.212 0.461 0.208 1.979 1.980 1.971 1.982 1.970 0.008 0.004 0.001 0.003 0.008 0.230 0.178 0.229 6 11.211 0.459 0.212 1.979 1.978 1.973 1.981 1.972 0.007 0.003 0.002 0.003 0.008 0.232 0.175 0.226 13 11.192 0.327 0.248 1.982 1.973 1.977 1.981 1.973 0.002 0.006 0.006 0.003 0.005 0.247 0.244 0.219 15 11.195 0.348 0.233 1.982 1.974 1.977 1.982 1.972 0.003 0.006 0.006 0.004 0.005 0.238 0.242 0.224 17 11.189 0.336 0.238 1.982 1.974 1.977 1.981 1.973 0.003 0.006 0.006 0.003 0.005 0.243 0.243 0.219 19 11.187 0.356 0.233 1.982 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.221 0.239 0.226 21 11.192 0.326 0.248 1.982 1.973 1.977 1.981 1.973 0.002 0.006 0.006 0.003 0.005 0.247 0.244 0.219 23 11.186 0.355 0.233 1.982 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.222 0.239 0.226 25 11.172 0.319 0.256 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.236 0.226 0.228 26 11.182 0.337 0.242 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.005 0.006 0.234 0.227 0.231 27 11.179 0.333 0.246 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.225 0.230 28 11.182 0.335 0.245 1.979 1.974 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.236 0.225 0.231 29 11.172 0.318 0.256 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.237 0.226 0.228 30 11.181 0.335 0.245 1.979 1.974 1.977 1.980 1.973 0.005 0.005 0.005 0.004 0.006 0.235 0.225 0.231 37 11.162 0.316 0.249 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.231 0.231 0.225 39 11.171 0.327 0.244 1.981 1.976 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.232 0.228 41 11.163 0.316 0.249 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.231 0.231 0.225 43 11.164 0.315 0.250 1.981 1.976 1.975 1.979 1.975 0.004 0.005 0.006 0.005 0.005 0.229 0.232 0.227 45 11.164 0.316 0.250 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 47 11.170 0.327 0.243 1.981 1.976 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.227 49 11.166 0.309 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.237 0.229 0.226 50 11.168 0.316 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.227 51 11.165 0.309 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.237 0.229 0.226 52 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 0.236 0.228 0.227 53 11.169 0.313 0.253 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 54 11.168 0.316 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.227 61 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 63 11.155 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 65 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 67 11.155 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 69 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 71 11.155 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 0.228 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 11.191 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 0.243 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 0.244 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 0.480 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 0.479 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 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 6.797 1.877 -0.045 1.704 1.873 1.668 -0.084 -0.142 -0.084 0.008 0.006 0.006 0.006 0.006 8 6.792 1.872 -0.043 1.710 1.872 1.655 -0.085 -0.140 -0.080 0.007 0.005 0.006 0.006 0.006 9 6.796 1.860 -0.042 1.742 1.823 1.694 -0.091 -0.124 -0.094 0.006 0.004 0.008 0.005 0.006 10 6.785 1.878 -0.046 1.709 1.870 1.646 -0.083 -0.138 -0.081 0.008 0.005 0.006 0.006 0.006 11 6.794 1.877 -0.045 1.702 1.875 1.666 -0.085 -0.143 -0.083 0.007 0.005 0.006 0.006 0.005 12 6.791 1.872 -0.043 1.710 1.872 1.654 -0.085 -0.140 -0.080 0.007 0.005 0.006 0.006 0.006 14 6.815 1.872 -0.050 1.723 1.741 1.804 -0.095 -0.102 -0.113 0.009 0.007 0.006 0.008 0.006 16 6.821 1.869 -0.050 1.737 1.745 1.796 -0.098 -0.103 -0.111 0.009 0.006 0.006 0.008 0.007 18 6.833 1.871 -0.052 1.745 1.740 1.806 -0.097 -0.103 -0.115 0.009 0.007 0.006 0.009 0.007 20 6.818 1.870 -0.050 1.739 1.750 1.784 -0.098 -0.105 -0.109 0.009 0.006 0.006 0.008 0.007 22 6.816 1.872 -0.051 1.724 1.741 1.803 -0.095 -0.102 -0.113 0.009 0.007 0.006 0.008 0.006 24 6.818 1.870 -0.050 1.739 1.749 1.785 -0.098 -0.104 -0.109 0.009 0.006 0.006 0.008 0.007 31 6.836 1.860 -0.047 1.774 1.772 1.765 -0.107 -0.111 -0.106 0.008 0.007 0.007 0.008 0.006 32 6.827 1.859 -0.045 1.767 1.764 1.767 -0.105 -0.109 -0.106 0.008 0.007 0.006 0.008 0.006 33 6.833 1.859 -0.046 1.771 1.773 1.763 -0.106 -0.111 -0.106 0.008 0.007 0.006 0.008 0.006 34 6.832 1.859 -0.046 1.782 1.749 1.774 -0.109 -0.105 -0.107 0.008 0.007 0.007 0.008 0.006 35 6.836 1.860 -0.047 1.774 1.772 1.765 -0.107 -0.111 -0.106 0.008 0.007 0.007 0.008 0.006 36 6.831 1.859 -0.046 1.781 1.749 1.773 -0.109 -0.105 -0.107 0.008 0.007 0.007 0.008 0.006 38 6.845 1.857 -0.047 1.766 1.774 1.782 -0.105 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 40 6.840 1.857 -0.046 1.765 1.772 1.779 -0.105 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 42 6.846 1.857 -0.047 1.766 1.775 1.782 -0.105 -0.109 -0.110 0.009 0.007 0.006 0.009 0.006 44 6.842 1.857 -0.046 1.766 1.772 1.779 -0.105 -0.109 -0.109 0.008 0.007 0.006 0.009 0.006 46 6.844 1.857 -0.047 1.761 1.778 1.783 -0.104 -0.110 -0.110 0.009 0.007 0.006 0.009 0.006 48 6.840 1.857 -0.046 1.765 1.772 1.779 -0.105 -0.109 -0.109 0.008 0.007 0.006 0.008 0.006 55 6.841 1.856 -0.045 1.771 1.767 1.780 -0.107 -0.108 -0.109 0.009 0.007 0.007 0.008 0.006 56 6.842 1.856 -0.046 1.772 1.764 1.784 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.841 1.856 -0.045 1.771 1.767 1.780 -0.107 -0.108 -0.109 0.009 0.007 0.007 0.008 0.006 58 6.845 1.856 -0.046 1.775 1.764 1.784 -0.109 -0.106 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.842 1.856 -0.046 1.772 1.767 1.780 -0.107 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 60 6.842 1.856 -0.046 1.772 1.764 1.783 -0.108 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 62 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 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 1.767 1.782 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 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 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 1.858 -0.047 1.767 1.781 1.772 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 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 1.813 -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 1.869 -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 1.870 -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 -0.084 -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 -0.038 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 -0.037 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 -0.083 -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 -0.084 -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 2.548 1.571 0.014 0.121 0.387 0.195 0.017 0.018 0.038 0.010 0.048 0.052 0.061 0.016 mulliken: Qtot = 867.000 cgvc: Finished line minimization 3. Mean atomic displacement = 0.0490 * Maximum dynamic memory allocated = 871 MB siesta: ============================== Begin CG move = 10 ============================== outcoor: Atomic coordinates (fractional): 1.00154416 0.66256255 0.37289257 1 1 Zn 0.49855092 0.66591819 0.37351399 1 2 Zn 1.00648881 0.32823270 0.37302879 1 3 Zn 0.46914314 0.32858114 0.37140139 1 4 Zn 1.00123858 0.99400097 0.37286644 1 5 Zn 0.49928313 0.99286084 0.37349191 1 6 Zn 0.68334909 0.66189826 0.38221841 2 7 O 0.18303008 0.66269978 0.38065176 2 8 O 0.67796372 0.33033411 0.38290885 2 9 O 0.18805339 0.32858504 0.38015248 2 10 O 0.68426978 0.99853093 0.38154191 2 11 O 0.18303727 0.99409765 0.38063539 2 12 O 0.23396373 0.15979969 0.34696629 1 13 Zn 0.42559217 0.15682976 0.34413071 2 14 O 0.73484304 0.82951312 0.34920255 1 15 Zn 0.92448155 0.82797969 0.34686471 2 16 O 0.23519908 0.82844736 0.34787040 1 17 Zn 0.42564455 0.82834696 0.34647059 2 18 O 0.73393725 0.50232626 0.34696649 1 19 Zn 0.92525985 0.49363258 0.34729383 2 20 O 0.23389508 0.49755715 0.34695668 1 21 Zn 0.42550146 0.50031203 0.34398657 2 22 O 0.73348728 0.16154558 0.34726073 1 23 Zn 0.92532591 0.16265371 0.34724442 2 24 O 0.49520062 0.16085297 0.28016161 1 25 Zn 0.99418875 0.82834889 0.28296346 1 26 Zn 0.49453413 0.82834787 0.28294077 1 27 Zn 0.99465184 0.49500449 0.28224562 1 28 Zn 0.49507764 0.49603637 0.28011987 1 29 Zn 0.99461980 0.16155599 0.28228108 1 30 Zn 0.18485399 0.16188467 0.28284264 2 31 O 0.68553436 0.82831722 0.28377367 2 32 O 0.18523314 0.82835234 0.28320081 2 33 O 0.68601230 0.49308370 0.28378954 2 34 O 0.18479717 0.49483638 0.28283583 2 35 O 0.68611994 0.16427666 0.28376765 2 36 O 0.24385060 0.99476937 0.25051753 1 37 Zn 0.43373545 0.99293500 0.25062488 2 38 O 0.74370715 0.66151685 0.25022694 1 39 Zn 0.93359316 0.66152813 0.25149254 2 40 O 0.24382169 0.66147171 0.25054075 1 41 Zn 0.43374885 0.66393227 0.25061334 2 42 O 0.74496908 0.32823838 0.24913649 1 43 Zn 0.93433367 0.32842219 0.25145232 2 44 O 0.24352722 0.32809328 0.25031328 1 45 Zn 0.43344337 0.32846253 0.25098206 2 46 O 0.74373309 0.99470480 0.25034276 1 47 Zn 0.93365563 0.99522738 0.25148144 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 0.63410134 0.32749892 0.44165364 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 3.4272 D Electric field for dipole correction = -0.000000 -0.000000 -0.001652 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.1935 -92228.6334 -92228.6431 0.1260 -3.8157 Dipole moment in unit cell = -0.0000 -0.0000 -21.0926 D Electric field for dipole correction = 0.000000 0.000000 0.010166 Ry/Bohr/e siesta: 2 -92272.2387 -92227.1922 -92227.2174 2.0953 -3.3192 Dipole moment in unit cell = 0.0000 0.0000 2.8783 D Electric field for dipole correction = -0.000000 -0.000000 -0.001387 Ry/Bohr/e siesta: 3 -92230.0970 -92228.6649 -92228.7143 0.1163 -3.7219 Dipole moment in unit cell = 0.0000 0.0000 0.8037 D Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e siesta: 4 -92229.9378 -92228.7625 -92228.7843 0.0893 -3.4816 Dipole moment in unit cell = 0.0000 0.0000 1.0569 D Electric field for dipole correction = -0.000000 -0.000000 -0.000509 Ry/Bohr/e siesta: 5 -92229.9352 -92228.7638 -92228.7729 0.0894 -3.4943 Dipole moment in unit cell = 0.0000 0.0000 1.2546 D Electric field for dipole correction = -0.000000 -0.000000 -0.000605 Ry/Bohr/e siesta: 6 -92229.9330 -92228.7906 -92228.8002 0.0866 -3.5084 Dipole moment in unit cell = 0.0000 0.0000 0.7712 D Electric field for dipole correction = -0.000000 -0.000000 -0.000372 Ry/Bohr/e siesta: 7 -92229.9083 -92229.3044 -92229.3148 0.0379 -3.4804 Dipole moment in unit cell = 0.0000 0.0000 0.7410 D Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e siesta: 8 -92229.9091 -92229.3748 -92229.3885 0.0358 -3.4767 Dipole moment in unit cell = 0.0000 0.0000 1.1794 D Electric field for dipole correction = -0.000000 -0.000000 -0.000568 Ry/Bohr/e siesta: 9 -92229.8958 -92229.7126 -92229.7260 0.0131 -3.4905 Dipole moment in unit cell = 0.0000 0.0000 1.0591 D Electric field for dipole correction = -0.000000 -0.000000 -0.000510 Ry/Bohr/e siesta: 10 -92229.8955 -92229.7283 -92229.7397 0.0107 -3.4796 Dipole moment in unit cell = 0.0000 0.0000 1.0733 D Electric field for dipole correction = -0.000000 -0.000000 -0.000517 Ry/Bohr/e siesta: 11 -92229.8918 -92229.8110 -92229.8214 0.0062 -3.4723 Dipole moment in unit cell = 0.0000 0.0000 0.9867 D Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e siesta: 12 -92229.8921 -92229.8652 -92229.8759 0.0059 -3.4618 Dipole moment in unit cell = 0.0000 0.0000 0.9720 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: 13 -92229.8915 -92229.8824 -92229.8927 0.0020 -3.4685 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: 14 -92229.8915 -92229.8838 -92229.8942 0.0017 -3.4694 Dipole moment in unit cell = 0.0000 0.0000 0.9719 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: 15 -92229.8913 -92229.8882 -92229.8986 0.0008 -3.4705 Dipole moment in unit cell = 0.0000 0.0000 0.9727 D Electric field for dipole correction = -0.000000 -0.000000 -0.000469 Ry/Bohr/e siesta: 16 -92229.8913 -92229.8879 -92229.8983 0.0006 -3.4706 Dipole moment in unit cell = 0.0000 0.0000 0.9798 D Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e siesta: 17 -92229.8912 -92229.8898 -92229.9003 0.0002 -3.4708 Dipole moment in unit cell = 0.0000 0.0000 0.9807 D Electric field for dipole correction = -0.000000 -0.000000 -0.000473 Ry/Bohr/e siesta: E_KS(eV) = -92229.8899 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.710133 -4.714783 0.672998 ---------------------------------------- Max 1.386568 Res 0.367452 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.647995 constrained Stress-tensor-Voigt (kbar): -29.79 -37.18 -26.64 0.09 -0.29 0.18 (Free)E + p*V (eV/cell) -92170.6950 Target enthalpy (eV/cell) -92229.9004 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 0.472 0.207 1.979 1.981 1.972 1.981 1.970 0.008 0.003 0.001 0.003 0.008 0.232 0.179 0.228 2 11.225 0.477 0.206 1.979 1.979 1.974 1.980 1.972 0.007 0.003 0.002 0.003 0.008 0.232 0.175 0.224 3 11.243 0.485 0.208 1.979 1.982 1.972 1.980 1.970 0.008 0.003 0.002 0.003 0.008 0.234 0.180 0.231 4 11.319 0.525 0.233 1.978 1.969 1.969 1.979 1.970 0.008 0.007 0.004 0.003 0.010 0.241 0.219 0.204 5 11.224 0.473 0.207 1.979 1.981 1.972 1.981 1.971 0.008 0.003 0.001 0.003 0.008 0.231 0.178 0.228 6 11.228 0.480 0.205 1.979 1.980 1.974 1.981 1.972 0.007 0.003 0.002 0.003 0.008 0.232 0.176 0.225 13 11.198 0.332 0.246 1.983 1.974 1.976 1.982 1.973 0.002 0.006 0.006 0.003 0.005 0.246 0.243 0.221 15 11.199 0.351 0.232 1.983 1.974 1.976 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.238 0.241 0.225 17 11.192 0.333 0.242 1.982 1.973 1.976 1.981 1.972 0.003 0.006 0.006 0.003 0.005 0.244 0.243 0.221 19 11.181 0.348 0.235 1.982 1.974 1.973 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.223 0.238 0.226 21 11.198 0.331 0.247 1.983 1.973 1.976 1.982 1.973 0.002 0.006 0.006 0.003 0.005 0.246 0.243 0.222 23 11.178 0.345 0.236 1.982 1.974 1.973 1.980 1.973 0.003 0.006 0.007 0.005 0.005 0.224 0.238 0.226 25 11.179 0.330 0.249 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.225 0.228 26 11.184 0.339 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.228 0.230 27 11.179 0.332 0.245 1.980 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.226 0.230 28 11.185 0.339 0.241 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.236 0.228 0.230 29 11.178 0.329 0.250 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.226 0.228 30 11.184 0.338 0.241 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.228 0.230 37 11.168 0.329 0.241 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.230 0.230 0.225 39 11.179 0.343 0.235 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.232 0.228 41 11.168 0.329 0.241 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.230 0.230 0.225 43 11.168 0.324 0.245 1.981 1.975 1.975 1.979 1.975 0.004 0.005 0.006 0.005 0.005 0.228 0.231 0.228 45 11.166 0.325 0.244 1.981 1.975 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.225 47 11.179 0.345 0.233 1.981 1.976 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.228 49 11.164 0.308 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.236 0.229 0.226 50 11.167 0.319 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 0.227 51 11.163 0.308 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.236 0.229 0.226 52 11.168 0.316 0.250 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 53 11.168 0.311 0.254 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.238 0.229 0.226 54 11.167 0.318 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 11.155 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 0.228 0.230 63 11.154 0.304 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 0.230 65 11.154 0.304 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.227 0.230 67 11.155 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 69 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 0.228 0.230 71 11.154 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 0.228 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 11.191 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 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 0.248 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 11.192 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 11.209 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 11.209 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 11.208 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.784 1.886 -0.047 1.705 1.861 1.655 -0.084 -0.141 -0.081 0.007 0.005 0.006 0.006 0.005 8 6.782 1.878 -0.044 1.710 1.862 1.645 -0.085 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 9 6.761 1.846 -0.033 1.740 1.773 1.694 -0.092 -0.102 -0.093 0.006 0.003 0.008 0.005 0.006 10 6.779 1.885 -0.048 1.711 1.861 1.637 -0.085 -0.136 -0.078 0.008 0.006 0.006 0.006 0.006 11 6.783 1.884 -0.046 1.702 1.866 1.653 -0.084 -0.141 -0.080 0.007 0.005 0.006 0.006 0.005 12 6.781 1.878 -0.044 1.709 1.862 1.645 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.818 1.872 -0.051 1.728 1.741 1.803 -0.096 -0.103 -0.113 0.009 0.007 0.006 0.008 0.006 16 6.823 1.869 -0.050 1.743 1.749 1.789 -0.100 -0.104 -0.110 0.009 0.006 0.006 0.008 0.007 18 6.829 1.871 -0.052 1.747 1.742 1.799 -0.099 -0.103 -0.113 0.009 0.007 0.006 0.009 0.007 20 6.809 1.869 -0.048 1.738 1.747 1.777 -0.098 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.816 1.872 -0.051 1.728 1.740 1.802 -0.096 -0.102 -0.112 0.009 0.007 0.006 0.008 0.006 24 6.809 1.869 -0.048 1.738 1.746 1.778 -0.098 -0.103 -0.108 0.008 0.006 0.005 0.008 0.007 31 6.833 1.860 -0.047 1.775 1.764 1.767 -0.107 -0.109 -0.106 0.008 0.007 0.006 0.009 0.006 32 6.821 1.859 -0.045 1.767 1.757 1.765 -0.105 -0.108 -0.104 0.008 0.007 0.006 0.008 0.006 33 6.829 1.859 -0.046 1.771 1.765 1.764 -0.106 -0.109 -0.106 0.008 0.007 0.006 0.008 0.006 34 6.830 1.859 -0.046 1.783 1.745 1.773 -0.110 -0.104 -0.107 0.008 0.007 0.006 0.008 0.006 35 6.833 1.860 -0.047 1.775 1.765 1.767 -0.107 -0.109 -0.106 0.008 0.007 0.006 0.009 0.006 36 6.829 1.859 -0.046 1.782 1.746 1.772 -0.109 -0.104 -0.107 0.008 0.007 0.006 0.008 0.006 38 6.841 1.857 -0.046 1.768 1.771 1.778 -0.106 -0.108 -0.109 0.008 0.007 0.006 0.009 0.006 40 6.836 1.857 -0.045 1.767 1.767 1.775 -0.105 -0.108 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.842 1.857 -0.046 1.768 1.771 1.778 -0.106 -0.108 -0.109 0.008 0.007 0.006 0.009 0.006 44 6.839 1.857 -0.046 1.768 1.769 1.777 -0.106 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.844 1.857 -0.047 1.762 1.778 1.780 -0.105 -0.110 -0.110 0.009 0.007 0.006 0.009 0.006 48 6.836 1.857 -0.045 1.767 1.767 1.775 -0.105 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.839 1.856 -0.045 1.770 1.766 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 56 6.840 1.856 -0.045 1.771 1.762 1.784 -0.107 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.839 1.856 -0.045 1.770 1.766 1.780 -0.107 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 58 6.845 1.856 -0.046 1.775 1.763 1.784 -0.109 -0.106 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.840 1.856 -0.045 1.771 1.765 1.781 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 60 6.840 1.856 -0.045 1.770 1.762 1.783 -0.107 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 62 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 64 6.843 1.859 -0.047 1.767 1.781 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 1.767 1.783 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 1.772 -0.106 -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 6.843 1.858 -0.047 1.767 1.781 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 1.764 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 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 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 82 6.834 1.869 -0.051 1.764 1.721 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 1.764 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 1.722 1.817 -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 1.876 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 -0.038 1.712 1.876 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 -0.038 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 2.596 1.646 0.010 0.110 0.391 0.193 0.011 0.028 0.032 0.008 0.043 0.053 0.058 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 871 MB siesta: ============================== Begin CG move = 11 ============================== outcoor: Atomic coordinates (fractional): 1.00360033 0.66182147 0.37306916 1 1 Zn 0.49910322 0.66499961 0.37370761 1 2 Zn 1.01278999 0.32696218 0.37332265 1 3 Zn 0.46743445 0.32718845 0.37237008 1 4 Zn 1.00305275 0.99250862 0.37300688 1 5 Zn 0.50053530 0.99365303 0.37371008 1 6 Zn 0.68424277 0.66125516 0.38545881 2 7 O 0.18435641 0.66207105 0.38311746 2 8 O 0.67829344 0.33057862 0.38110936 2 9 O 0.19133893 0.32758567 0.38228831 2 10 O 0.68571444 0.99859054 0.38431286 2 11 O 0.18431844 0.99222580 0.38304952 2 12 O 0.23417020 0.15829805 0.34746574 1 13 Zn 0.42498141 0.15885785 0.34428834 2 14 O 0.73559691 0.82927694 0.35093559 1 15 Zn 0.92168050 0.82664792 0.34678657 2 16 O 0.23419439 0.82771316 0.34890357 1 17 Zn 0.42290181 0.82735019 0.34597018 2 18 O 0.73125156 0.50145368 0.34789813 1 19 Zn 0.92241411 0.49193167 0.34745849 2 20 O 0.23408680 0.49745801 0.34743145 1 21 Zn 0.42514000 0.49657727 0.34410913 2 22 O 0.73075351 0.16303406 0.34831222 1 23 Zn 0.92246909 0.16208824 0.34739445 2 24 O 0.49636754 0.15968264 0.28042461 1 25 Zn 0.99433065 0.82753676 0.28464514 1 26 Zn 0.49574038 0.82752004 0.28454817 1 27 Zn 0.99468902 0.49411740 0.28347268 1 28 Zn 0.49620983 0.49528128 0.28036699 1 29 Zn 0.99463464 0.16062488 0.28354233 1 30 Zn 0.18557853 0.16067907 0.28365685 2 31 O 0.68669264 0.82706496 0.28528195 2 32 O 0.18639867 0.82712485 0.28447098 2 33 O 0.68799435 0.49131385 0.28502077 2 34 O 0.18549597 0.49358742 0.28364794 2 35 O 0.68807477 0.16396892 0.28500993 2 36 O 0.24498667 0.99383303 0.25086267 1 37 Zn 0.43506201 0.99065903 0.25056930 2 38 O 0.74481387 0.66062488 0.25055116 1 39 Zn 0.93485197 0.66034517 0.25174883 2 40 O 0.24491273 0.66053066 0.25088359 1 41 Zn 0.43507613 0.66392649 0.25053499 2 42 O 0.74647192 0.32731623 0.24900143 1 43 Zn 0.93608673 0.32724153 0.25166263 2 44 O 0.24476375 0.32715982 0.25056438 1 45 Zn 0.43425012 0.32736697 0.25080934 2 46 O 0.74481997 0.99376153 0.25076349 1 47 Zn 0.93495758 0.99395337 0.25172509 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 0.64013427 0.32722246 0.44498697 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 4.1131 D Electric field for dipole correction = -0.000000 -0.000000 -0.001982 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.1151 -92228.1302 -92228.1407 0.3085 -4.0066 Dipole moment in unit cell = -0.0000 -0.0000 -51.6706 D Electric field for dipole correction = 0.000000 0.000000 0.024904 Ry/Bohr/e siesta: 2 -92658.5416 -92214.5641 -92214.6007 6.0232 -2.7464 Dipole moment in unit cell = 0.0000 0.0000 3.4363 D Electric field for dipole correction = -0.000000 -0.000000 -0.001656 Ry/Bohr/e siesta: 3 -92229.9411 -92228.1277 -92228.2103 0.1380 -3.9229 Dipole moment in unit cell = 0.0000 0.0000 2.9708 D Electric field for dipole correction = -0.000000 -0.000000 -0.001432 Ry/Bohr/e siesta: 4 -92229.8553 -92228.1325 -92228.1597 0.1239 -3.8413 Dipole moment in unit cell = 0.0000 0.0000 0.7748 D Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e siesta: 5 -92229.6488 -92228.1321 -92228.1567 0.0805 -3.5403 Dipole moment in unit cell = 0.0000 0.0000 0.8901 D Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e siesta: 6 -92229.6468 -92228.1472 -92228.1569 0.0827 -3.5488 Dipole moment in unit cell = 0.0000 0.0000 1.4425 D Electric field for dipole correction = -0.000000 -0.000000 -0.000695 Ry/Bohr/e siesta: 7 -92229.6237 -92228.5000 -92228.5102 0.0776 -3.6218 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: 8 -92229.6066 -92228.7586 -92228.7777 0.0348 -3.5049 Dipole moment in unit cell = 0.0000 0.0000 0.5734 D Electric field for dipole correction = -0.000000 -0.000000 -0.000276 Ry/Bohr/e siesta: 9 -92229.6054 -92228.7797 -92228.7939 0.0384 -3.5194 Dipole moment in unit cell = 0.0000 0.0000 0.8273 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: 10 -92229.5872 -92229.1879 -92229.2035 0.0160 -3.5150 Dipole moment in unit cell = 0.0000 0.0000 0.9535 D Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e siesta: 11 -92229.5884 -92229.2557 -92229.2671 0.0133 -3.5223 Dipole moment in unit cell = 0.0000 0.0000 0.8620 D Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e siesta: 12 -92229.5823 -92229.3761 -92229.3874 0.0060 -3.5079 Dipole moment in unit cell = 0.0000 0.0000 0.8567 D Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e siesta: 13 -92229.5823 -92229.4282 -92229.4396 0.0046 -3.5044 Dipole moment in unit cell = 0.0000 0.0000 0.8194 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: 14 -92229.5814 -92229.5009 -92229.5123 0.0015 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 0.8219 D Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e siesta: 15 -92229.5814 -92229.5057 -92229.5171 0.0015 -3.5090 Dipole moment in unit cell = 0.0000 0.0000 0.8095 D Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e siesta: 16 -92229.5813 -92229.5472 -92229.5586 0.0010 -3.5105 Dipole moment in unit cell = 0.0000 0.0000 0.8100 D Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e siesta: 17 -92229.5813 -92229.5490 -92229.5604 0.0011 -3.5105 Dipole moment in unit cell = 0.0000 0.0000 0.8197 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: 18 -92229.5812 -92229.5719 -92229.5833 0.0002 -3.5112 Dipole moment in unit cell = 0.0000 0.0000 0.8189 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: E_KS(eV) = -92229.5724 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.635960 -3.300399 0.954428 ---------------------------------------- Max 2.004533 Res 0.455184 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 2.004533 constrained Stress-tensor-Voigt (kbar): -28.46 -33.08 -24.22 0.25 -0.46 0.86 (Free)E + p*V (eV/cell) -92175.3433 Target enthalpy (eV/cell) -92229.5839 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 11.241 0.488 0.205 1.979 1.982 1.973 1.980 1.971 0.008 0.003 0.002 0.003 0.008 0.234 0.179 0.227 2 11.245 0.502 0.199 1.980 1.980 1.976 1.979 1.973 0.007 0.004 0.002 0.003 0.008 0.233 0.176 0.224 3 11.262 0.502 0.207 1.979 1.983 1.972 1.978 1.969 0.008 0.003 0.002 0.004 0.008 0.236 0.182 0.229 4 11.306 0.521 0.227 1.979 1.969 1.970 1.979 1.970 0.007 0.007 0.004 0.003 0.009 0.239 0.213 0.208 5 11.241 0.489 0.204 1.979 1.982 1.973 1.980 1.971 0.008 0.003 0.002 0.003 0.008 0.234 0.179 0.227 6 11.249 0.506 0.198 1.980 1.981 1.976 1.980 1.973 0.007 0.003 0.002 0.003 0.008 0.232 0.177 0.224 13 11.207 0.338 0.245 1.984 1.974 1.975 1.982 1.973 0.002 0.006 0.007 0.004 0.004 0.246 0.243 0.225 15 11.204 0.356 0.231 1.983 1.974 1.976 1.982 1.971 0.003 0.006 0.007 0.004 0.005 0.239 0.241 0.226 17 11.196 0.329 0.246 1.983 1.973 1.975 1.981 1.972 0.002 0.006 0.007 0.004 0.004 0.245 0.243 0.225 19 11.175 0.337 0.240 1.983 1.973 1.972 1.980 1.973 0.003 0.006 0.007 0.005 0.005 0.226 0.237 0.226 21 11.207 0.338 0.245 1.984 1.974 1.975 1.982 1.973 0.002 0.006 0.007 0.004 0.004 0.246 0.243 0.225 23 11.169 0.331 0.242 1.982 1.974 1.972 1.981 1.972 0.003 0.006 0.007 0.005 0.005 0.226 0.237 0.226 25 11.186 0.344 0.241 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.225 0.229 26 11.187 0.342 0.238 1.980 1.974 1.977 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.229 0.230 27 11.179 0.331 0.246 1.980 1.974 1.977 1.978 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.228 0.231 28 11.189 0.343 0.238 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.231 0.229 29 11.185 0.342 0.242 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.226 0.228 30 11.188 0.343 0.238 1.980 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.231 0.229 37 11.174 0.344 0.232 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.225 39 11.188 0.362 0.224 1.982 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.229 41 11.174 0.344 0.232 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.225 43 11.173 0.335 0.239 1.982 1.975 1.974 1.979 1.975 0.004 0.006 0.006 0.005 0.005 0.228 0.231 0.229 45 11.169 0.336 0.237 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.224 47 11.189 0.365 0.222 1.982 1.976 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.228 49 11.162 0.307 0.254 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.236 0.229 0.225 50 11.166 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 0.226 51 11.161 0.307 0.254 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.235 0.229 0.225 52 11.167 0.317 0.249 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.005 0.234 0.229 0.227 53 11.165 0.309 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.238 0.229 0.225 54 11.166 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 0.226 61 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 0.228 0.229 63 11.154 0.305 0.254 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 65 11.154 0.304 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 0.230 67 11.155 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 69 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 0.228 0.230 71 11.154 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.229 0.228 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 11.191 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 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 0.248 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 0.248 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 11.192 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.208 0.478 0.191 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 11.208 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 0.169 0.229 91 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 0.169 0.229 93 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 0.169 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 6.765 1.896 -0.049 1.706 1.843 1.639 -0.084 -0.138 -0.077 0.007 0.005 0.006 0.006 0.005 8 6.769 1.886 -0.045 1.709 1.848 1.634 -0.084 -0.136 -0.074 0.007 0.006 0.006 0.007 0.005 9 6.739 1.842 -0.028 1.736 1.732 1.700 -0.091 -0.085 -0.095 0.007 0.003 0.008 0.005 0.006 10 6.771 1.893 -0.050 1.713 1.850 1.625 -0.086 -0.134 -0.073 0.008 0.006 0.006 0.007 0.006 11 6.768 1.893 -0.048 1.702 1.854 1.637 -0.084 -0.139 -0.077 0.007 0.005 0.006 0.006 0.005 12 6.767 1.886 -0.045 1.707 1.848 1.634 -0.084 -0.136 -0.074 0.007 0.006 0.006 0.006 0.005 14 6.821 1.873 -0.052 1.733 1.741 1.802 -0.096 -0.103 -0.113 0.009 0.007 0.006 0.009 0.006 16 6.824 1.870 -0.051 1.751 1.752 1.780 -0.103 -0.104 -0.109 0.009 0.007 0.006 0.009 0.007 18 6.825 1.871 -0.052 1.750 1.743 1.790 -0.102 -0.101 -0.111 0.009 0.007 0.006 0.009 0.007 20 6.796 1.868 -0.046 1.736 1.743 1.765 -0.098 -0.101 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.817 1.872 -0.051 1.732 1.739 1.799 -0.097 -0.102 -0.112 0.009 0.007 0.006 0.008 0.006 24 6.796 1.869 -0.046 1.735 1.742 1.767 -0.098 -0.100 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.829 1.861 -0.047 1.777 1.756 1.769 -0.108 -0.107 -0.106 0.008 0.007 0.006 0.009 0.006 32 6.813 1.860 -0.044 1.767 1.749 1.762 -0.105 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 33 6.823 1.860 -0.045 1.772 1.757 1.764 -0.107 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 34 6.827 1.860 -0.045 1.785 1.740 1.772 -0.110 -0.102 -0.107 0.008 0.007 0.006 0.009 0.006 35 6.830 1.861 -0.047 1.777 1.756 1.769 -0.108 -0.107 -0.106 0.008 0.007 0.006 0.009 0.006 36 6.826 1.860 -0.045 1.783 1.741 1.770 -0.109 -0.103 -0.106 0.008 0.007 0.006 0.009 0.006 38 6.837 1.857 -0.046 1.770 1.767 1.774 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.009 0.006 40 6.830 1.857 -0.044 1.770 1.761 1.771 -0.106 -0.107 -0.106 0.008 0.007 0.006 0.008 0.006 42 6.837 1.857 -0.045 1.770 1.767 1.774 -0.107 -0.107 -0.108 0.008 0.007 0.006 0.009 0.006 44 6.836 1.857 -0.045 1.770 1.764 1.775 -0.106 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 46 6.843 1.857 -0.047 1.763 1.778 1.777 -0.105 -0.110 -0.109 0.008 0.007 0.006 0.009 0.006 48 6.831 1.857 -0.044 1.770 1.761 1.771 -0.106 -0.107 -0.106 0.008 0.007 0.006 0.008 0.006 55 6.837 1.856 -0.045 1.768 1.764 1.780 -0.106 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 56 6.838 1.856 -0.045 1.769 1.760 1.784 -0.107 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.837 1.856 -0.045 1.768 1.764 1.780 -0.106 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 58 6.844 1.856 -0.046 1.775 1.761 1.785 -0.109 -0.106 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.839 1.856 -0.045 1.769 1.764 1.781 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 60 6.837 1.856 -0.045 1.769 1.760 1.783 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.767 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 1.767 1.784 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 1.782 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 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 6.843 1.859 -0.047 1.768 1.781 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 1.764 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 -0.051 1.762 1.720 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 1.814 -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 1.721 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 1.764 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 1.722 1.817 -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 1.876 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 -0.038 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 1.875 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 1.876 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 1.642 -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 2.631 1.724 0.006 0.099 0.386 0.193 0.005 0.033 0.023 0.007 0.038 0.053 0.052 0.013 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 871 MB siesta: ============================== Begin CG move = 12 ============================== outcoor: Atomic coordinates (fractional): 1.00154642 0.66256173 0.37289277 1 1 Zn 0.49855153 0.66591718 0.37351420 1 2 Zn 1.00649573 0.32823130 0.37302911 1 3 Zn 0.46914126 0.32857961 0.37140245 1 4 Zn 1.00124057 0.99399933 0.37286660 1 5 Zn 0.49928450 0.99286171 0.37349215 1 6 Zn 0.68335007 0.66189755 0.38222198 2 7 O 0.18303154 0.66269909 0.38065447 2 8 O 0.67796408 0.33033438 0.38290687 2 9 O 0.18805700 0.32858394 0.38015483 2 10 O 0.68427136 0.99853099 0.38154496 2 11 O 0.18303867 0.99409559 0.38063805 2 12 O 0.23396395 0.15979804 0.34696684 1 13 Zn 0.42559150 0.15683199 0.34413088 2 14 O 0.73484387 0.82951286 0.34920445 1 15 Zn 0.92447847 0.82797823 0.34686463 2 16 O 0.23519798 0.82844656 0.34787153 1 17 Zn 0.42564153 0.82834586 0.34647004 2 18 O 0.73393430 0.50232530 0.34696751 1 19 Zn 0.92525672 0.49363071 0.34729401 2 20 O 0.23389529 0.49755704 0.34695720 1 21 Zn 0.42550106 0.50030792 0.34398670 2 22 O 0.73348427 0.16154722 0.34726188 1 23 Zn 0.92532277 0.16265309 0.34724459 2 24 O 0.49520190 0.16085168 0.28016190 1 25 Zn 0.99418891 0.82834800 0.28296530 1 26 Zn 0.49453545 0.82834696 0.28294254 1 27 Zn 0.99465188 0.49500351 0.28224697 1 28 Zn 0.49507888 0.49603554 0.28012014 1 29 Zn 0.99461981 0.16155497 0.28228247 1 30 Zn 0.18485479 0.16188334 0.28284353 2 31 O 0.68553563 0.82831585 0.28377532 2 32 O 0.18523442 0.82835099 0.28320220 2 33 O 0.68601448 0.49308176 0.28379089 2 34 O 0.18479793 0.49483501 0.28283673 2 35 O 0.68612209 0.16427632 0.28376901 2 36 O 0.24385185 0.99476834 0.25051791 1 37 Zn 0.43373690 0.99293250 0.25062482 2 38 O 0.74370837 0.66151587 0.25022730 1 39 Zn 0.93359454 0.66152683 0.25149282 2 40 O 0.24382289 0.66147068 0.25054113 1 41 Zn 0.43375031 0.66393227 0.25061325 2 42 O 0.74497073 0.32823736 0.24913634 1 43 Zn 0.93433559 0.32842089 0.25145255 2 44 O 0.24352858 0.32809225 0.25031356 1 45 Zn 0.43344426 0.32846133 0.25098187 2 46 O 0.74373429 0.99470377 0.25034322 1 47 Zn 0.93365706 0.99522598 0.25148171 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 0.63410797 0.32749862 0.44165730 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 -1.2122 D Electric field for dipole correction = 0.000000 0.000000 0.000584 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.2813 -92231.1291 -92231.1406 0.1548 -3.5420 Dipole moment in unit cell = 0.0000 0.0000 29.9615 D Electric field for dipole correction = -0.000000 -0.000000 -0.014440 Ry/Bohr/e siesta: 2 -92380.5769 -92225.4561 -92225.4648 2.7739 -1.6955 Dipole moment in unit cell = -0.0000 -0.0000 -0.7362 D Electric field for dipole correction = 0.000000 0.000000 0.000355 Ry/Bohr/e siesta: 3 -92230.1749 -92231.0831 -92231.1025 0.1453 -3.4977 Dipole moment in unit cell = 0.0000 0.0000 1.7413 D Electric field for dipole correction = -0.000000 -0.000000 -0.000839 Ry/Bohr/e siesta: 4 -92229.9483 -92230.7997 -92230.8084 0.0798 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 1.3938 D Electric field for dipole correction = -0.000000 -0.000000 -0.000672 Ry/Bohr/e siesta: 5 -92229.9405 -92230.8331 -92230.8463 0.0803 -3.4833 Dipole moment in unit cell = 0.0000 0.0000 1.1841 D Electric field for dipole correction = -0.000000 -0.000000 -0.000571 Ry/Bohr/e siesta: 6 -92229.9399 -92230.8483 -92230.8595 0.0858 -3.4665 Dipole moment in unit cell = 0.0000 0.0000 0.8353 D Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e siesta: 7 -92229.9093 -92230.2515 -92230.2619 0.0268 -3.4412 Dipole moment in unit cell = 0.0000 0.0000 1.0187 D Electric field for dipole correction = -0.000000 -0.000000 -0.000491 Ry/Bohr/e siesta: 8 -92229.9122 -92230.1679 -92230.1780 0.0198 -3.4529 Dipole moment in unit cell = 0.0000 0.0000 0.9434 D Electric field for dipole correction = -0.000000 -0.000000 -0.000455 Ry/Bohr/e siesta: 9 -92229.8957 -92230.0114 -92230.0219 0.0155 -3.4672 Dipole moment in unit cell = 0.0000 0.0000 0.8651 D Electric field for dipole correction = -0.000000 -0.000000 -0.000417 Ry/Bohr/e siesta: 10 -92229.8961 -92229.9399 -92229.9506 0.0123 -3.4707 Dipole moment in unit cell = 0.0000 0.0000 1.0197 D Electric field for dipole correction = -0.000000 -0.000000 -0.000491 Ry/Bohr/e siesta: 11 -92229.8921 -92229.8775 -92229.8883 0.0056 -3.4845 Dipole moment in unit cell = 0.0000 0.0000 0.9493 D Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e siesta: 12 -92229.8925 -92229.8797 -92229.8902 0.0039 -3.4778 Dipole moment in unit cell = 0.0000 0.0000 0.9394 D Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e siesta: 13 -92229.8915 -92229.8853 -92229.8955 0.0015 -3.4694 Dipole moment in unit cell = 0.0000 0.0000 0.9617 D Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e siesta: 14 -92229.8913 -92229.8847 -92229.8951 0.0013 -3.4702 Dipole moment in unit cell = 0.0000 0.0000 0.9678 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: 15 -92229.8913 -92229.8855 -92229.8961 0.0006 -3.4696 Dipole moment in unit cell = 0.0000 0.0000 0.9784 D Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e siesta: 16 -92229.8912 -92229.8846 -92229.8951 0.0005 -3.4702 Dipole moment in unit cell = 0.0000 0.0000 0.9830 D Electric field for dipole correction = -0.000000 -0.000000 -0.000474 Ry/Bohr/e siesta: 17 -92229.8912 -92229.8874 -92229.8979 0.0003 -3.4709 Dipole moment in unit cell = 0.0000 0.0000 0.9775 D Electric field for dipole correction = -0.000000 -0.000000 -0.000471 Ry/Bohr/e siesta: E_KS(eV) = -92229.8892 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.709474 -4.713861 0.674805 ---------------------------------------- Max 1.386718 Res 0.367547 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.648944 constrained Stress-tensor-Voigt (kbar): -29.79 -37.18 -26.64 0.09 -0.29 0.18 (Free)E + p*V (eV/cell) -92170.6904 Target enthalpy (eV/cell) -92229.8997 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 0.472 0.207 1.979 1.981 1.972 1.981 1.970 0.008 0.003 0.001 0.003 0.008 0.232 0.179 0.228 2 11.225 0.477 0.206 1.979 1.979 1.974 1.980 1.972 0.007 0.003 0.002 0.003 0.008 0.232 0.175 0.224 3 11.243 0.485 0.208 1.979 1.982 1.972 1.980 1.970 0.008 0.003 0.002 0.003 0.008 0.234 0.180 0.231 4 11.319 0.525 0.233 1.978 1.969 1.969 1.979 1.970 0.008 0.007 0.004 0.003 0.010 0.241 0.219 0.204 5 11.224 0.473 0.207 1.979 1.981 1.972 1.981 1.971 0.008 0.003 0.001 0.003 0.008 0.231 0.178 0.228 6 11.228 0.480 0.205 1.979 1.980 1.974 1.981 1.972 0.007 0.003 0.002 0.003 0.008 0.232 0.176 0.225 13 11.198 0.332 0.246 1.983 1.974 1.976 1.982 1.973 0.002 0.006 0.006 0.003 0.005 0.246 0.243 0.221 15 11.199 0.351 0.232 1.983 1.974 1.976 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.225 17 11.192 0.333 0.242 1.982 1.973 1.976 1.981 1.972 0.003 0.006 0.006 0.003 0.005 0.244 0.243 0.221 19 11.181 0.348 0.235 1.982 1.974 1.973 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.223 0.238 0.226 21 11.198 0.331 0.247 1.983 1.973 1.976 1.982 1.973 0.002 0.006 0.006 0.003 0.005 0.246 0.243 0.222 23 11.178 0.345 0.236 1.982 1.974 1.973 1.980 1.973 0.003 0.006 0.007 0.005 0.005 0.224 0.238 0.226 25 11.179 0.330 0.249 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.225 0.228 26 11.184 0.339 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.228 0.230 27 11.179 0.332 0.245 1.980 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.226 0.230 28 11.185 0.339 0.241 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.236 0.228 0.230 29 11.178 0.329 0.250 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.226 0.228 30 11.184 0.338 0.241 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.228 0.230 37 11.168 0.329 0.241 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.230 0.230 0.225 39 11.179 0.343 0.235 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.232 0.228 41 11.168 0.329 0.241 1.981 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.230 0.230 0.225 43 11.168 0.324 0.245 1.981 1.975 1.975 1.979 1.975 0.004 0.005 0.006 0.005 0.005 0.228 0.231 0.228 45 11.166 0.325 0.244 1.981 1.975 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.225 47 11.179 0.345 0.233 1.981 1.976 1.975 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.228 49 11.164 0.308 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.236 0.229 0.226 50 11.167 0.319 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 0.227 51 11.163 0.308 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.236 0.229 0.226 52 11.168 0.316 0.250 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 53 11.168 0.311 0.254 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.238 0.229 0.226 54 11.167 0.318 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 0.227 61 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 0.228 0.230 63 11.154 0.305 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 0.230 65 11.154 0.304 0.255 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.227 0.230 67 11.155 0.303 0.256 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 69 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 0.228 0.230 71 11.155 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 0.228 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 11.191 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 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 0.248 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 11.192 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 11.209 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 11.209 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 11.208 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.783 1.886 -0.047 1.705 1.861 1.655 -0.085 -0.141 -0.081 0.007 0.005 0.006 0.006 0.005 8 6.782 1.878 -0.044 1.710 1.862 1.645 -0.085 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 9 6.761 1.846 -0.033 1.740 1.773 1.693 -0.092 -0.102 -0.093 0.006 0.003 0.008 0.005 0.006 10 6.779 1.885 -0.048 1.711 1.861 1.637 -0.085 -0.136 -0.078 0.008 0.006 0.006 0.006 0.006 11 6.783 1.884 -0.046 1.702 1.866 1.653 -0.084 -0.141 -0.080 0.007 0.005 0.006 0.006 0.005 12 6.781 1.878 -0.044 1.709 1.862 1.645 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.006 0.006 14 6.818 1.872 -0.051 1.728 1.741 1.803 -0.096 -0.103 -0.113 0.009 0.007 0.006 0.008 0.006 16 6.823 1.869 -0.050 1.743 1.749 1.789 -0.100 -0.104 -0.110 0.009 0.006 0.006 0.008 0.007 18 6.829 1.871 -0.052 1.747 1.742 1.799 -0.099 -0.103 -0.113 0.009 0.007 0.006 0.009 0.007 20 6.809 1.869 -0.048 1.738 1.747 1.777 -0.098 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.816 1.872 -0.051 1.728 1.740 1.802 -0.096 -0.102 -0.112 0.009 0.007 0.006 0.008 0.006 24 6.809 1.869 -0.048 1.738 1.746 1.778 -0.098 -0.103 -0.108 0.008 0.006 0.005 0.008 0.007 31 6.833 1.860 -0.047 1.775 1.764 1.767 -0.107 -0.109 -0.106 0.008 0.007 0.006 0.009 0.006 32 6.821 1.859 -0.045 1.767 1.757 1.765 -0.105 -0.108 -0.104 0.008 0.007 0.006 0.008 0.006 33 6.829 1.859 -0.046 1.771 1.765 1.764 -0.106 -0.109 -0.106 0.008 0.007 0.006 0.008 0.006 34 6.830 1.859 -0.046 1.783 1.745 1.773 -0.110 -0.104 -0.107 0.008 0.007 0.006 0.008 0.006 35 6.833 1.860 -0.047 1.775 1.765 1.767 -0.107 -0.109 -0.106 0.008 0.007 0.006 0.009 0.006 36 6.829 1.859 -0.046 1.782 1.746 1.772 -0.109 -0.104 -0.107 0.008 0.007 0.006 0.008 0.006 38 6.841 1.857 -0.046 1.768 1.771 1.778 -0.106 -0.108 -0.109 0.008 0.007 0.006 0.009 0.006 40 6.836 1.857 -0.045 1.767 1.767 1.775 -0.105 -0.108 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.842 1.857 -0.046 1.768 1.771 1.778 -0.106 -0.108 -0.109 0.008 0.007 0.006 0.009 0.006 44 6.839 1.857 -0.046 1.768 1.769 1.777 -0.106 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.844 1.857 -0.047 1.762 1.778 1.780 -0.105 -0.110 -0.110 0.009 0.007 0.006 0.009 0.006 48 6.836 1.857 -0.045 1.767 1.767 1.775 -0.105 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.839 1.856 -0.045 1.770 1.766 1.780 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 56 6.840 1.856 -0.045 1.771 1.762 1.784 -0.107 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 57 6.839 1.856 -0.045 1.770 1.766 1.780 -0.107 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 58 6.845 1.856 -0.046 1.775 1.763 1.784 -0.109 -0.106 -0.110 0.009 0.007 0.007 0.009 0.006 59 6.840 1.856 -0.045 1.771 1.765 1.781 -0.107 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 60 6.840 1.856 -0.045 1.770 1.762 1.783 -0.107 -0.107 -0.110 0.009 0.007 0.007 0.008 0.006 62 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 64 6.843 1.859 -0.047 1.767 1.781 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 1.767 1.783 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 1.772 -0.106 -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 6.843 1.858 -0.047 1.767 1.781 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 1.764 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 -0.051 1.762 1.720 1.813 -0.107 -0.100 -0.112 0.009 0.007 0.006 0.009 0.007 81 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 82 6.834 1.869 -0.051 1.764 1.721 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 1.764 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 1.722 1.817 -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 1.876 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 -0.038 1.712 1.876 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 -0.038 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 2.596 1.646 0.010 0.110 0.391 0.193 0.011 0.028 0.032 0.008 0.043 0.053 0.058 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 4. Mean atomic displacement = 0.0491 * Maximum dynamic memory allocated = 871 MB siesta: ============================== Begin CG move = 13 ============================== outcoor: Atomic coordinates (fractional): 1.00437767 0.66079976 0.37321165 1 1 Zn 0.50056819 0.66195061 0.37360580 1 2 Zn 1.00940669 0.32731151 0.37302931 1 3 Zn 0.46801501 0.32781336 0.37283746 1 4 Zn 1.00386755 0.99404140 0.37316959 1 5 Zn 0.50212967 0.99561176 0.37352867 1 6 Zn 0.68087432 0.66095045 0.38469703 2 7 O 0.18364379 0.66134967 0.38238865 2 8 O 0.67518595 0.33078187 0.38317621 2 9 O 0.19136553 0.32796281 0.38171568 2 10 O 0.68199367 0.99893757 0.38368455 2 11 O 0.18337738 0.99411422 0.38229231 2 12 O 0.23304302 0.15831600 0.34839530 1 13 Zn 0.42829566 0.15669162 0.34452707 2 14 O 0.73379231 0.82889528 0.35085899 1 15 Zn 0.92571708 0.82731668 0.34715055 2 16 O 0.23229998 0.82784972 0.34988515 1 17 Zn 0.42631504 0.82883247 0.34647176 2 18 O 0.73375777 0.50315214 0.34828886 1 19 Zn 0.92558369 0.49234903 0.34785195 2 20 O 0.23322112 0.49753024 0.34833163 1 21 Zn 0.42865751 0.49985218 0.34451251 2 22 O 0.73394582 0.16055043 0.34863385 1 23 Zn 0.92555869 0.16301131 0.34780622 2 24 O 0.49535755 0.15994885 0.28040057 1 25 Zn 0.99415589 0.82773715 0.28403023 1 26 Zn 0.49531206 0.82780790 0.28383198 1 27 Zn 0.99366876 0.49439023 0.28386650 1 28 Zn 0.49531107 0.49544439 0.28038703 1 29 Zn 0.99362889 0.16102614 0.28388495 1 30 Zn 0.18492148 0.16106149 0.28312203 2 31 O 0.68596922 0.82747066 0.28480036 2 32 O 0.18539748 0.82754382 0.28388370 2 33 O 0.68646610 0.49217393 0.28395726 2 34 O 0.18487080 0.49399565 0.28310754 2 35 O 0.68652407 0.16364301 0.28400036 2 36 O 0.24380223 0.99392706 0.25103801 1 37 Zn 0.43570991 0.99188724 0.25094960 2 38 O 0.74414558 0.66133854 0.25097781 1 39 Zn 0.93529335 0.66118761 0.25165954 2 40 O 0.24377997 0.66144272 0.25105403 1 41 Zn 0.43564968 0.66363152 0.25090794 2 42 O 0.74503948 0.32772524 0.24948492 1 43 Zn 0.93631057 0.32761033 0.25148646 2 44 O 0.24378091 0.32769120 0.25077444 1 45 Zn 0.43482015 0.32772039 0.25080235 2 46 O 0.74405639 0.99425781 0.25120047 1 47 Zn 0.93533434 0.99402610 0.25163646 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 0.63965971 0.32738471 0.44267875 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 2.5827 D Electric field for dipole correction = -0.000000 -0.000000 -0.001245 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.3042 -92229.2632 -92229.2737 0.0674 -3.6633 Dipole moment in unit cell = -0.0000 -0.0000 -11.6212 D Electric field for dipole correction = 0.000000 0.000000 0.005601 Ry/Bohr/e siesta: 2 -92238.4891 -92229.2246 -92229.2390 1.0679 -3.9821 Dipole moment in unit cell = 0.0000 0.0000 1.9845 D Electric field for dipole correction = -0.000000 -0.000000 -0.000956 Ry/Bohr/e siesta: 3 -92230.2420 -92229.3087 -92229.3599 0.0578 -3.5903 Dipole moment in unit cell = 0.0000 0.0000 0.7056 D Electric field for dipole correction = -0.000000 -0.000000 -0.000340 Ry/Bohr/e siesta: 4 -92230.1924 -92229.3993 -92229.4108 0.0362 -3.4802 Dipole moment in unit cell = 0.0000 0.0000 0.9300 D Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e siesta: 5 -92230.1888 -92229.3944 -92229.4034 0.0362 -3.4925 Dipole moment in unit cell = 0.0000 0.0000 1.0555 D Electric field for dipole correction = -0.000000 -0.000000 -0.000509 Ry/Bohr/e siesta: 6 -92230.1634 -92229.6741 -92229.6832 0.0277 -3.4984 Dipole moment in unit cell = 0.0000 0.0000 0.7577 D Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e siesta: 7 -92230.1698 -92229.7109 -92229.7231 0.0195 -3.4739 Dipole moment in unit cell = 0.0000 0.0000 1.3031 D Electric field for dipole correction = -0.000000 -0.000000 -0.000628 Ry/Bohr/e siesta: 8 -92230.1747 -92229.7965 -92229.8076 0.0381 -3.5297 Dipole moment in unit cell = 0.0000 0.0000 1.2326 D Electric field for dipole correction = -0.000000 -0.000000 -0.000594 Ry/Bohr/e siesta: 9 -92230.1631 -92230.0007 -92230.0159 0.0170 -3.5096 Dipole moment in unit cell = 0.0000 0.0000 1.1520 D Electric field for dipole correction = -0.000000 -0.000000 -0.000555 Ry/Bohr/e siesta: 10 -92230.1622 -92230.0359 -92230.0476 0.0060 -3.5004 Dipole moment in unit cell = 0.0000 0.0000 1.1128 D Electric field for dipole correction = -0.000000 -0.000000 -0.000536 Ry/Bohr/e siesta: 11 -92230.1581 -92230.0915 -92230.1017 0.0028 -3.4925 Dipole moment in unit cell = 0.0000 0.0000 1.0760 D Electric field for dipole correction = -0.000000 -0.000000 -0.000519 Ry/Bohr/e siesta: 12 -92230.1580 -92230.1174 -92230.1276 0.0033 -3.4876 Dipole moment in unit cell = 0.0000 0.0000 1.0827 D Electric field for dipole correction = -0.000000 -0.000000 -0.000522 Ry/Bohr/e siesta: 13 -92230.1573 -92230.1330 -92230.1431 0.0010 -3.4919 Dipole moment in unit cell = 0.0000 0.0000 1.0727 D Electric field for dipole correction = -0.000000 -0.000000 -0.000517 Ry/Bohr/e siesta: 14 -92230.1574 -92230.1339 -92230.1443 0.0009 -3.4912 Dipole moment in unit cell = 0.0000 0.0000 1.0600 D Electric field for dipole correction = -0.000000 -0.000000 -0.000511 Ry/Bohr/e siesta: 15 -92230.1572 -92230.1441 -92230.1544 0.0009 -3.4905 Dipole moment in unit cell = 0.0000 0.0000 1.0587 D Electric field for dipole correction = -0.000000 -0.000000 -0.000510 Ry/Bohr/e siesta: 16 -92230.1572 -92230.1450 -92230.1553 0.0008 -3.4904 Dipole moment in unit cell = 0.0000 0.0000 1.0499 D Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e siesta: 17 -92230.1574 -92230.1530 -92230.1633 0.0003 -3.4898 Dipole moment in unit cell = 0.0000 0.0000 1.0480 D Electric field for dipole correction = -0.000000 -0.000000 -0.000505 Ry/Bohr/e siesta: E_KS(eV) = -92230.1535 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.443305 -3.738628 0.572430 ---------------------------------------- Max 1.389584 Res 0.362405 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.651820 constrained Stress-tensor-Voigt (kbar): -28.47 -36.14 -24.17 0.00 -0.54 1.07 (Free)E + p*V (eV/cell) -92174.0098 Target enthalpy (eV/cell) -92230.1638 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 11.230 0.474 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.180 0.227 2 11.222 0.467 0.212 1.980 1.980 1.974 1.979 1.972 0.007 0.003 0.002 0.003 0.008 0.235 0.178 0.223 3 11.252 0.492 0.210 1.978 1.982 1.972 1.979 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.180 0.230 4 11.315 0.529 0.227 1.979 1.969 1.970 1.980 1.970 0.007 0.007 0.004 0.002 0.009 0.239 0.216 0.205 5 11.229 0.475 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.180 0.226 6 11.221 0.465 0.213 1.979 1.980 1.973 1.979 1.971 0.007 0.003 0.002 0.003 0.008 0.234 0.179 0.223 13 11.209 0.343 0.244 1.983 1.973 1.976 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.222 15 11.213 0.375 0.221 1.983 1.975 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.241 0.223 17 11.199 0.345 0.238 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.241 0.242 0.223 19 11.190 0.363 0.229 1.982 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.223 0.238 0.224 21 11.210 0.343 0.244 1.983 1.973 1.976 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 23 11.185 0.358 0.230 1.982 1.975 1.974 1.980 1.973 0.003 0.006 0.007 0.005 0.006 0.223 0.238 0.224 25 11.176 0.330 0.248 1.979 1.974 1.977 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.225 0.228 26 11.186 0.338 0.241 1.980 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.228 0.231 27 11.177 0.327 0.247 1.980 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.229 0.229 28 11.190 0.345 0.238 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.238 0.228 0.231 29 11.176 0.330 0.248 1.979 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.225 0.228 30 11.190 0.344 0.238 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.238 0.228 0.231 37 11.172 0.343 0.232 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.224 39 11.185 0.357 0.226 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.228 41 11.173 0.343 0.233 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.224 43 11.172 0.334 0.239 1.981 1.975 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.005 0.228 0.232 0.228 45 11.168 0.336 0.237 1.980 1.975 1.976 1.980 1.974 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.223 47 11.186 0.360 0.224 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.228 49 11.164 0.310 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.226 50 11.165 0.319 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 0.226 51 11.163 0.310 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.235 0.229 0.226 52 11.164 0.316 0.249 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 53 11.164 0.307 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.237 0.229 0.226 54 11.164 0.319 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 0.226 61 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 0.228 0.229 63 11.155 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 0.230 65 11.154 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 0.230 67 11.155 0.304 0.255 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 69 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 0.228 0.229 71 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 73 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 0.218 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 0.248 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 11.191 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 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 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 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 11.207 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 11.208 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 11.207 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 0.169 0.229 95 11.207 0.477 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 6.784 1.890 -0.049 1.709 1.850 1.657 -0.086 -0.140 -0.078 0.007 0.006 0.006 0.007 0.005 8 6.784 1.882 -0.046 1.707 1.858 1.647 -0.084 -0.137 -0.076 0.008 0.006 0.006 0.007 0.006 9 6.766 1.848 -0.034 1.742 1.777 1.695 -0.094 -0.103 -0.094 0.006 0.003 0.008 0.005 0.006 10 6.774 1.891 -0.050 1.706 1.858 1.632 -0.083 -0.135 -0.077 0.008 0.006 0.006 0.006 0.006 11 6.786 1.887 -0.048 1.705 1.860 1.656 -0.087 -0.141 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.783 1.881 -0.046 1.706 1.859 1.647 -0.084 -0.137 -0.076 0.008 0.006 0.006 0.007 0.006 14 6.819 1.873 -0.051 1.728 1.737 1.808 -0.095 -0.102 -0.115 0.009 0.007 0.006 0.008 0.006 16 6.816 1.870 -0.050 1.738 1.747 1.786 -0.100 -0.102 -0.110 0.009 0.006 0.006 0.008 0.007 18 6.815 1.870 -0.049 1.742 1.736 1.791 -0.099 -0.100 -0.112 0.009 0.006 0.006 0.008 0.007 20 6.809 1.870 -0.049 1.739 1.748 1.774 -0.099 -0.102 -0.108 0.008 0.006 0.005 0.008 0.007 22 6.818 1.872 -0.051 1.727 1.737 1.808 -0.095 -0.101 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.810 1.870 -0.050 1.740 1.749 1.775 -0.099 -0.103 -0.108 0.008 0.006 0.005 0.008 0.007 31 6.826 1.860 -0.046 1.772 1.758 1.766 -0.106 -0.108 -0.105 0.008 0.007 0.006 0.008 0.006 32 6.818 1.860 -0.045 1.766 1.751 1.767 -0.105 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 33 6.823 1.859 -0.045 1.769 1.760 1.764 -0.105 -0.109 -0.105 0.008 0.007 0.006 0.008 0.006 34 6.826 1.860 -0.045 1.779 1.743 1.773 -0.108 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 35 6.826 1.860 -0.046 1.772 1.758 1.766 -0.106 -0.108 -0.105 0.008 0.007 0.006 0.008 0.006 36 6.825 1.860 -0.045 1.778 1.744 1.773 -0.108 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.839 1.857 -0.046 1.766 1.768 1.779 -0.105 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 40 6.830 1.857 -0.044 1.768 1.760 1.774 -0.105 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.838 1.857 -0.046 1.766 1.768 1.778 -0.105 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 44 6.832 1.857 -0.045 1.767 1.759 1.778 -0.105 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.843 1.857 -0.046 1.762 1.776 1.782 -0.104 -0.109 -0.110 0.008 0.007 0.006 0.009 0.006 48 6.830 1.857 -0.044 1.767 1.759 1.774 -0.105 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 55 6.837 1.856 -0.045 1.768 1.764 1.779 -0.106 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 56 6.837 1.856 -0.045 1.769 1.761 1.782 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.837 1.856 -0.045 1.768 1.764 1.779 -0.106 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 58 6.843 1.856 -0.046 1.775 1.762 1.784 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.839 1.856 -0.045 1.769 1.765 1.780 -0.106 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 60 6.836 1.856 -0.045 1.768 1.761 1.782 -0.106 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.047 1.767 1.781 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 1.767 1.783 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 1.772 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 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 72 6.843 1.859 -0.047 1.768 1.781 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 1.764 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 -0.051 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 1.814 -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 1.721 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 1.764 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 1.722 1.817 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 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 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 6.777 1.865 -0.038 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 1.713 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 -0.038 1.712 1.876 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 1.642 -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 2.595 1.655 0.009 0.109 0.393 0.189 0.010 0.027 0.028 0.008 0.043 0.053 0.057 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 872 MB siesta: ============================== Begin CG move = 14 ============================== outcoor: Atomic coordinates (fractional): 1.00819070 0.65842679 0.37364110 1 1 Zn 0.50328417 0.65660855 0.37372917 1 2 Zn 1.01332709 0.32607275 0.37302958 1 3 Zn 0.46649822 0.32678140 0.37477010 1 4 Zn 1.00740549 0.99409805 0.37357766 1 5 Zn 0.50596147 0.99931544 0.37357785 1 6 Zn 0.67754005 0.65967493 0.38803037 2 7 O 0.18446835 0.65953231 0.38472420 2 8 O 0.67144445 0.33138454 0.38353894 2 9 O 0.19582135 0.32712628 0.38381779 2 10 O 0.67892613 0.99948514 0.38656608 2 11 O 0.18383355 0.99413931 0.38452023 2 12 O 0.23180273 0.15632002 0.35031911 1 13 Zn 0.43193753 0.15650257 0.34506065 2 14 O 0.73237611 0.82806354 0.35308726 1 15 Zn 0.92738520 0.82642572 0.34753561 2 16 O 0.22839705 0.82704593 0.35259702 1 17 Zn 0.42722210 0.82948781 0.34647408 2 18 O 0.73352004 0.50426571 0.35006843 1 19 Zn 0.92602405 0.49062290 0.34860337 2 20 O 0.23231317 0.49749415 0.35018267 1 21 Zn 0.43290851 0.49923840 0.34522066 2 22 O 0.73456742 0.15920799 0.35048158 1 23 Zn 0.92587642 0.16349374 0.34856262 2 24 O 0.49556718 0.15873295 0.28072201 1 25 Zn 0.99411142 0.82691447 0.28546445 1 26 Zn 0.49635798 0.82708190 0.28502984 1 27 Zn 0.99234471 0.49356429 0.28604764 1 28 Zn 0.49562377 0.49464825 0.28074647 1 29 Zn 0.99229434 0.16031392 0.28604312 1 30 Zn 0.18501129 0.15995463 0.28349711 2 31 O 0.68655316 0.82633238 0.28618085 2 32 O 0.18561708 0.82645676 0.28480151 2 33 O 0.68707431 0.49095130 0.28418132 2 34 O 0.18496894 0.49286523 0.28347225 2 35 O 0.68706545 0.16279009 0.28431194 2 36 O 0.24373541 0.99279405 0.25173846 1 37 Zn 0.43836709 0.99047951 0.25138700 2 38 O 0.74473439 0.66109971 0.25198857 1 39 Zn 0.93758124 0.66073075 0.25188407 2 40 O 0.24372217 0.66140507 0.25174480 1 41 Zn 0.43820770 0.66322649 0.25130481 2 42 O 0.74513207 0.32703553 0.24995437 1 43 Zn 0.93897041 0.32651868 0.25153212 2 44 O 0.24412074 0.32715107 0.25139514 1 45 Zn 0.43667317 0.32672251 0.25056058 2 46 O 0.74449018 0.99365722 0.25235497 1 47 Zn 0.93759326 0.99241013 0.25184486 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 0.64713664 0.32723131 0.44405441 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) Density Matrix sparsity pattern changed. Dipole moment in unit cell = 0.0000 0.0000 3.7200 D Electric field for dipole correction = -0.000000 -0.000000 -0.001793 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.1858 -92228.8122 -92228.8224 0.0708 -3.8574 Dipole moment in unit cell = -0.0000 -0.0000 -16.1058 D Electric field for dipole correction = 0.000000 0.000000 0.007763 Ry/Bohr/e siesta: 2 -92252.7438 -92228.0597 -92228.0778 1.9554 -3.6368 Dipole moment in unit cell = 0.0000 0.0000 3.1833 D Electric field for dipole correction = -0.000000 -0.000000 -0.001534 Ry/Bohr/e siesta: 3 -92230.0995 -92228.8469 -92228.9407 0.0598 -3.7878 Dipole moment in unit cell = 0.0000 0.0000 1.1056 D Electric field for dipole correction = -0.000000 -0.000000 -0.000533 Ry/Bohr/e siesta: 4 -92229.9228 -92228.9562 -92228.9708 0.0403 -3.5554 Dipole moment in unit cell = 0.0000 0.0000 1.0061 D Electric field for dipole correction = -0.000000 -0.000000 -0.000485 Ry/Bohr/e siesta: 5 -92229.9172 -92228.9731 -92228.9819 0.0404 -3.5455 Dipole moment in unit cell = 0.0000 0.0000 1.1801 D Electric field for dipole correction = -0.000000 -0.000000 -0.000569 Ry/Bohr/e siesta: 6 -92229.8799 -92229.2200 -92229.2288 0.0258 -3.5449 Dipole moment in unit cell = 0.0000 0.0000 0.8939 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: 7 -92229.8847 -92229.2549 -92229.2668 0.0184 -3.5159 Dipole moment in unit cell = 0.0000 0.0000 1.4111 D Electric field for dipole correction = -0.000000 -0.000000 -0.000680 Ry/Bohr/e siesta: 8 -92229.8935 -92229.4914 -92229.5024 0.0432 -3.5717 Dipole moment in unit cell = 0.0000 0.0000 1.3036 D Electric field for dipole correction = -0.000000 -0.000000 -0.000628 Ry/Bohr/e siesta: 9 -92229.8791 -92229.6640 -92229.6796 0.0112 -3.5455 Dipole moment in unit cell = 0.0000 0.0000 1.3214 D Electric field for dipole correction = -0.000000 -0.000000 -0.000637 Ry/Bohr/e siesta: 10 -92229.8798 -92229.6936 -92229.7044 0.0071 -3.5471 Dipole moment in unit cell = 0.0000 0.0000 1.2654 D Electric field for dipole correction = -0.000000 -0.000000 -0.000610 Ry/Bohr/e siesta: 11 -92229.8738 -92229.7900 -92229.8002 0.0036 -3.5383 Dipole moment in unit cell = 0.0000 0.0000 1.2070 D Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e siesta: 12 -92229.8741 -92229.8031 -92229.8134 0.0046 -3.5328 Dipole moment in unit cell = 0.0000 0.0000 1.2063 D Electric field for dipole correction = -0.000000 -0.000000 -0.000581 Ry/Bohr/e siesta: 13 -92229.8732 -92229.8286 -92229.8386 0.0012 -3.5371 Dipole moment in unit cell = 0.0000 0.0000 1.1937 D Electric field for dipole correction = -0.000000 -0.000000 -0.000575 Ry/Bohr/e siesta: 14 -92229.8733 -92229.8306 -92229.8409 0.0011 -3.5362 Dipole moment in unit cell = 0.0000 0.0000 1.1766 D Electric field for dipole correction = -0.000000 -0.000000 -0.000567 Ry/Bohr/e siesta: 15 -92229.8732 -92229.8503 -92229.8605 0.0010 -3.5348 Dipole moment in unit cell = 0.0000 0.0000 1.1653 D Electric field for dipole correction = -0.000000 -0.000000 -0.000562 Ry/Bohr/e siesta: 16 -92229.8732 -92229.8520 -92229.8623 0.0008 -3.5337 Dipole moment in unit cell = 0.0000 0.0000 1.1678 D Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e siesta: 17 -92229.8733 -92229.8655 -92229.8757 0.0003 -3.5341 Dipole moment in unit cell = 0.0000 0.0000 1.1612 D Electric field for dipole correction = -0.000000 -0.000000 -0.000560 Ry/Bohr/e siesta: E_KS(eV) = -92229.8673 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.947538 -2.808783 -0.835447 ---------------------------------------- Max 1.393647 Res 0.449705 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.297556 constrained Stress-tensor-Voigt (kbar): -27.64 -34.96 -21.12 -0.06 -0.84 1.76 (Free)E + p*V (eV/cell) -92176.9276 Target enthalpy (eV/cell) -92229.8775 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 11.240 0.479 0.215 1.979 1.982 1.972 1.979 1.969 0.007 0.003 0.002 0.003 0.008 0.235 0.183 0.225 2 11.219 0.454 0.222 1.979 1.979 1.974 1.975 1.971 0.007 0.004 0.002 0.003 0.008 0.238 0.183 0.221 3 11.268 0.506 0.212 1.978 1.983 1.973 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.236 0.180 0.229 4 11.311 0.532 0.219 1.980 1.969 1.971 1.980 1.971 0.007 0.007 0.004 0.003 0.009 0.238 0.214 0.207 5 11.238 0.478 0.214 1.979 1.982 1.972 1.979 1.969 0.007 0.003 0.002 0.003 0.008 0.234 0.182 0.225 6 11.215 0.447 0.225 1.979 1.979 1.973 1.975 1.969 0.007 0.003 0.002 0.003 0.008 0.238 0.185 0.221 13 11.222 0.356 0.243 1.984 1.973 1.977 1.983 1.972 0.002 0.007 0.007 0.003 0.005 0.243 0.245 0.224 15 11.231 0.406 0.208 1.983 1.975 1.977 1.982 1.975 0.003 0.006 0.007 0.004 0.005 0.236 0.241 0.221 17 11.210 0.360 0.235 1.983 1.972 1.977 1.983 1.970 0.003 0.006 0.007 0.003 0.005 0.237 0.242 0.225 19 11.202 0.384 0.222 1.983 1.974 1.975 1.980 1.975 0.003 0.006 0.007 0.005 0.005 0.223 0.239 0.221 21 11.224 0.357 0.243 1.984 1.973 1.977 1.983 1.972 0.002 0.007 0.007 0.003 0.005 0.243 0.245 0.224 23 11.195 0.376 0.223 1.982 1.975 1.975 1.980 1.974 0.004 0.006 0.007 0.005 0.006 0.222 0.238 0.221 25 11.173 0.328 0.248 1.979 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.006 0.236 0.224 0.228 26 11.188 0.337 0.242 1.981 1.973 1.976 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.239 0.229 0.232 27 11.174 0.320 0.249 1.980 1.974 1.976 1.978 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.232 0.229 28 11.198 0.354 0.235 1.981 1.973 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.240 0.228 0.231 29 11.174 0.331 0.246 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.224 0.228 30 11.198 0.353 0.235 1.981 1.973 1.977 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.240 0.227 0.231 37 11.179 0.362 0.222 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.230 0.223 39 11.194 0.376 0.215 1.981 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.232 0.228 41 11.179 0.361 0.222 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.230 0.223 43 11.177 0.347 0.231 1.981 1.975 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.232 0.227 45 11.171 0.349 0.228 1.980 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.222 47 11.196 0.380 0.213 1.981 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.232 0.228 49 11.164 0.313 0.250 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.226 50 11.161 0.320 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.228 0.225 51 11.162 0.312 0.251 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.226 52 11.160 0.315 0.248 1.980 1.975 1.975 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.229 0.226 53 11.160 0.302 0.257 1.980 1.975 1.975 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.236 0.229 0.226 54 11.161 0.320 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.228 0.225 61 11.154 0.305 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.229 63 11.155 0.307 0.252 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 11.154 0.305 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.230 67 11.154 0.304 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 0.230 69 11.154 0.305 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.231 0.227 0.229 71 11.154 0.303 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 0.230 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 0.245 0.218 74 11.190 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 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 0.245 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 0.244 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 11.207 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 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 0.169 0.229 89 11.207 0.475 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.225 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 0.192 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 0.475 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 6.782 1.896 -0.051 1.713 1.834 1.659 -0.088 -0.138 -0.074 0.007 0.006 0.007 0.007 0.005 8 6.784 1.886 -0.049 1.704 1.852 1.650 -0.084 -0.136 -0.073 0.008 0.006 0.007 0.007 0.006 9 6.768 1.849 -0.035 1.743 1.779 1.694 -0.095 -0.102 -0.094 0.006 0.003 0.008 0.005 0.006 10 6.765 1.898 -0.052 1.700 1.852 1.625 -0.082 -0.133 -0.076 0.008 0.006 0.007 0.006 0.005 11 6.789 1.890 -0.050 1.709 1.850 1.659 -0.089 -0.140 -0.072 0.007 0.006 0.006 0.007 0.006 12 6.785 1.885 -0.048 1.703 1.854 1.650 -0.083 -0.136 -0.073 0.008 0.006 0.007 0.007 0.006 14 6.821 1.873 -0.052 1.728 1.732 1.815 -0.093 -0.100 -0.118 0.008 0.007 0.006 0.008 0.007 16 6.806 1.872 -0.050 1.732 1.744 1.781 -0.098 -0.099 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.797 1.869 -0.045 1.734 1.730 1.779 -0.098 -0.095 -0.110 0.008 0.006 0.005 0.008 0.006 20 6.809 1.873 -0.051 1.741 1.749 1.771 -0.099 -0.101 -0.109 0.008 0.007 0.005 0.008 0.007 22 6.821 1.873 -0.052 1.726 1.733 1.816 -0.093 -0.101 -0.118 0.008 0.007 0.006 0.008 0.006 24 6.813 1.873 -0.052 1.743 1.751 1.772 -0.100 -0.102 -0.109 0.008 0.007 0.005 0.009 0.007 31 6.815 1.860 -0.044 1.767 1.748 1.764 -0.104 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.814 1.861 -0.045 1.765 1.742 1.771 -0.105 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 33 6.816 1.860 -0.044 1.765 1.751 1.765 -0.104 -0.108 -0.103 0.008 0.006 0.006 0.008 0.006 34 6.820 1.860 -0.045 1.773 1.740 1.774 -0.106 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.815 1.860 -0.045 1.768 1.748 1.764 -0.104 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.821 1.861 -0.045 1.772 1.742 1.774 -0.106 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.835 1.857 -0.045 1.763 1.765 1.779 -0.104 -0.106 -0.111 0.008 0.007 0.006 0.008 0.006 40 6.822 1.858 -0.043 1.768 1.749 1.772 -0.104 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.833 1.857 -0.045 1.763 1.764 1.778 -0.104 -0.106 -0.111 0.008 0.007 0.006 0.008 0.006 44 6.822 1.858 -0.043 1.766 1.745 1.777 -0.104 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.841 1.858 -0.046 1.761 1.772 1.783 -0.104 -0.108 -0.111 0.008 0.007 0.006 0.009 0.006 48 6.821 1.858 -0.043 1.767 1.749 1.772 -0.104 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.834 1.856 -0.044 1.766 1.763 1.779 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.856 -0.044 1.766 1.759 1.780 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.856 -0.044 1.766 1.763 1.779 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.841 1.856 -0.045 1.773 1.761 1.784 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.836 1.856 -0.044 1.766 1.764 1.780 -0.105 -0.108 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.831 1.856 -0.044 1.764 1.759 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.843 1.858 -0.047 1.768 1.781 1.774 -0.106 -0.112 -0.110 0.008 0.007 0.007 0.009 0.006 64 6.844 1.859 -0.048 1.767 1.781 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.844 1.858 -0.047 1.767 1.783 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.844 1.859 -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 1.768 1.781 1.773 -0.106 -0.112 -0.110 0.008 0.007 0.007 0.009 0.006 72 6.844 1.859 -0.047 1.768 1.782 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 1.813 -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 1.814 -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 1.815 -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 1.814 -0.107 -0.101 -0.113 0.009 0.007 0.006 0.009 0.007 84 6.837 1.869 -0.052 1.765 1.722 1.817 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 6.777 1.865 -0.038 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 -0.038 1.713 1.877 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 1.713 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 -0.038 1.713 1.876 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 96 6.777 1.865 -0.038 1.713 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 2.594 1.670 0.009 0.108 0.393 0.182 0.009 0.026 0.024 0.007 0.043 0.053 0.055 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 874 MB siesta: ============================== Begin CG move = 15 ============================== outcoor: Atomic coordinates (fractional): 1.00476509 0.66055866 0.37325528 1 1 Zn 0.50084415 0.66140783 0.37361833 1 2 Zn 1.00980502 0.32718564 0.37302934 1 3 Zn 0.46786090 0.32770851 0.37303383 1 4 Zn 1.00422702 0.99404716 0.37321105 1 5 Zn 0.50251900 0.99598807 0.37353367 1 6 Zn 0.68053554 0.66082085 0.38503572 2 7 O 0.18372757 0.66116501 0.38262595 2 8 O 0.67480580 0.33084310 0.38321306 2 9 O 0.19181826 0.32787781 0.38192927 2 10 O 0.68168199 0.99899321 0.38397733 2 11 O 0.18342373 0.99411677 0.38251868 2 12 O 0.23291700 0.15811319 0.34859077 1 13 Zn 0.42866569 0.15667241 0.34458129 2 14 O 0.73364842 0.82881077 0.35108539 1 15 Zn 0.92588657 0.82722615 0.34718967 2 16 O 0.23190342 0.82776805 0.35016069 1 17 Zn 0.42640720 0.82889905 0.34647199 2 18 O 0.73373362 0.50326529 0.34846968 1 19 Zn 0.92562844 0.49217364 0.34792830 2 20 O 0.23312887 0.49752657 0.34851970 1 21 Zn 0.42908943 0.49978982 0.34458446 2 22 O 0.73400898 0.16041403 0.34882159 1 23 Zn 0.92559098 0.16306032 0.34788308 2 24 O 0.49537885 0.15982531 0.28043323 1 25 Zn 0.99415137 0.82765356 0.28417596 1 26 Zn 0.49541833 0.82773413 0.28395369 1 27 Zn 0.99353423 0.49430631 0.28408812 1 28 Zn 0.49534284 0.49536350 0.28042355 1 29 Zn 0.99349329 0.16095377 0.28410423 1 30 Zn 0.18493060 0.16094902 0.28316014 2 31 O 0.68602855 0.82735500 0.28494062 2 32 O 0.18541979 0.82743337 0.28397695 2 33 O 0.68652789 0.49204970 0.28398003 2 34 O 0.18488077 0.49388080 0.28314459 2 35 O 0.68657908 0.16355635 0.28403202 2 36 O 0.24379544 0.99381194 0.25110918 1 37 Zn 0.43597989 0.99174420 0.25099404 2 38 O 0.74420540 0.66131427 0.25108051 1 39 Zn 0.93552581 0.66114119 0.25168235 2 40 O 0.24377410 0.66143890 0.25112422 1 41 Zn 0.43590959 0.66359037 0.25094826 2 42 O 0.74504889 0.32765516 0.24953262 1 43 Zn 0.93658083 0.32749941 0.25149110 2 44 O 0.24381544 0.32763632 0.25083751 1 45 Zn 0.43500843 0.32761900 0.25077779 2 46 O 0.74410046 0.99419679 0.25131777 1 47 Zn 0.93556386 0.99386191 0.25165763 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 0.64041941 0.32736913 0.44281852 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 -0.4560 D Electric field for dipole correction = 0.000000 0.000000 0.000220 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.4035 -92230.9601 -92230.9703 0.0746 -3.4620 Dipole moment in unit cell = 0.0000 0.0000 24.2400 D Electric field for dipole correction = -0.000000 -0.000000 -0.011683 Ry/Bohr/e siesta: 2 -92324.8830 -92227.1732 -92227.1822 2.6107 -2.1283 Dipole moment in unit cell = -0.0000 -0.0000 -0.0481 D Electric field for dipole correction = 0.000000 0.000000 0.000023 Ry/Bohr/e siesta: 3 -92230.3268 -92230.9218 -92230.9786 0.0640 -3.4467 Dipole moment in unit cell = 0.0000 0.0000 1.1021 D Electric field for dipole correction = -0.000000 -0.000000 -0.000531 Ry/Bohr/e siesta: 4 -92230.2205 -92230.7949 -92230.8047 0.0444 -3.5015 Dipole moment in unit cell = 0.0000 0.0000 1.1301 D Electric field for dipole correction = -0.000000 -0.000000 -0.000545 Ry/Bohr/e siesta: 5 -92230.2173 -92230.7850 -92230.7989 0.0443 -3.5039 Dipole moment in unit cell = 0.0000 0.0000 1.5993 D Electric field for dipole correction = -0.000000 -0.000000 -0.000771 Ry/Bohr/e siesta: 6 -92230.1855 -92230.3427 -92230.3566 0.0159 -3.5420 Dipole moment in unit cell = 0.0000 0.0000 1.3995 D Electric field for dipole correction = -0.000000 -0.000000 -0.000675 Ry/Bohr/e siesta: 7 -92230.1798 -92230.3609 -92230.3706 0.0197 -3.5236 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: 8 -92230.2010 -92230.2775 -92230.2869 0.0389 -3.4795 Dipole moment in unit cell = 0.0000 0.0000 0.9479 D Electric field for dipole correction = -0.000000 -0.000000 -0.000457 Ry/Bohr/e siesta: 9 -92230.1707 -92230.1866 -92230.1953 0.0175 -3.4842 Dipole moment in unit cell = 0.0000 0.0000 0.9180 D Electric field for dipole correction = -0.000000 -0.000000 -0.000442 Ry/Bohr/e siesta: 10 -92230.1694 -92230.0899 -92230.0992 0.0066 -3.4775 Dipole moment in unit cell = 0.0000 0.0000 0.8969 D Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e siesta: 11 -92230.1645 -92230.0680 -92230.0782 0.0081 -3.4825 Dipole moment in unit cell = 0.0000 0.0000 1.0279 D Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e siesta: 12 -92230.1615 -92230.0629 -92230.0728 0.0046 -3.4964 Dipole moment in unit cell = 0.0000 0.0000 0.9785 D Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e siesta: 13 -92230.1617 -92230.0801 -92230.0907 0.0023 -3.4904 Dipole moment in unit cell = 0.0000 0.0000 1.0091 D Electric field for dipole correction = -0.000000 -0.000000 -0.000486 Ry/Bohr/e siesta: 14 -92230.1614 -92230.0970 -92230.1072 0.0030 -3.4897 Dipole moment in unit cell = 0.0000 0.0000 1.0273 D Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e siesta: 15 -92230.1611 -92230.1081 -92230.1182 0.0019 -3.4909 Dipole moment in unit cell = 0.0000 0.0000 1.0263 D Electric field for dipole correction = -0.000000 -0.000000 -0.000495 Ry/Bohr/e siesta: 16 -92230.1612 -92230.1297 -92230.1398 0.0020 -3.4903 Dipole moment in unit cell = 0.0000 0.0000 1.0431 D Electric field for dipole correction = -0.000000 -0.000000 -0.000503 Ry/Bohr/e siesta: 17 -92230.1610 -92230.1524 -92230.1626 0.0007 -3.4912 Dipole moment in unit cell = 0.0000 0.0000 1.0478 D Electric field for dipole correction = -0.000000 -0.000000 -0.000505 Ry/Bohr/e siesta: 18 -92230.1610 -92230.1542 -92230.1644 0.0006 -3.4916 Dipole moment in unit cell = 0.0000 0.0000 1.0546 D Electric field for dipole correction = -0.000000 -0.000000 -0.000508 Ry/Bohr/e siesta: 19 -92230.1609 -92230.1593 -92230.1696 0.0002 -3.4925 Dipole moment in unit cell = 0.0000 0.0000 1.0502 D Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e siesta: E_KS(eV) = -92230.1602 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.362687 -3.581492 0.487510 ---------------------------------------- Max 1.390314 Res 0.366299 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.655972 constrained Stress-tensor-Voigt (kbar): -28.37 -35.98 -23.78 0.00 -0.56 1.15 (Free)E + p*V (eV/cell) -92174.4204 Target enthalpy (eV/cell) -92230.1705 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 0.475 0.211 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.180 0.226 2 11.221 0.465 0.213 1.980 1.980 1.974 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.235 0.179 0.223 3 11.254 0.494 0.210 1.978 1.982 1.972 1.979 1.970 0.007 0.003 0.002 0.003 0.008 0.235 0.180 0.230 4 11.315 0.529 0.226 1.979 1.969 1.970 1.980 1.970 0.007 0.007 0.004 0.002 0.009 0.239 0.216 0.205 5 11.230 0.475 0.210 1.979 1.982 1.972 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.180 0.226 6 11.221 0.463 0.215 1.980 1.980 1.973 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.235 0.180 0.223 13 11.210 0.344 0.244 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 15 11.214 0.378 0.220 1.983 1.975 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.201 0.347 0.237 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.241 0.242 0.223 19 11.191 0.365 0.228 1.982 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.223 0.238 0.223 21 11.211 0.345 0.244 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 23 11.186 0.360 0.229 1.982 1.975 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.006 0.223 0.238 0.223 25 11.176 0.330 0.248 1.979 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.225 0.228 26 11.186 0.338 0.241 1.980 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.228 0.231 27 11.176 0.326 0.247 1.980 1.974 1.977 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.229 0.229 28 11.191 0.346 0.238 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.238 0.228 0.231 29 11.176 0.330 0.248 1.979 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.236 0.225 0.228 30 11.191 0.345 0.238 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.238 0.228 0.231 37 11.173 0.345 0.231 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.224 39 11.186 0.359 0.225 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.228 41 11.173 0.345 0.231 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.224 43 11.172 0.336 0.238 1.981 1.975 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.005 0.228 0.232 0.228 45 11.168 0.337 0.236 1.980 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.223 47 11.187 0.362 0.223 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.228 49 11.164 0.311 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.236 0.229 0.226 50 11.164 0.319 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.226 51 11.163 0.310 0.253 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.005 0.235 0.229 0.226 52 11.164 0.315 0.249 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.227 53 11.164 0.307 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.237 0.229 0.226 54 11.164 0.319 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.226 61 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 0.228 0.229 63 11.155 0.306 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 0.230 65 11.154 0.305 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 0.230 67 11.154 0.304 0.255 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 69 11.155 0.305 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 71 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 73 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 0.218 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 0.248 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 11.191 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 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 11.192 0.338 0.235 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.248 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 11.207 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 11.208 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 11.207 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 0.169 0.229 95 11.207 0.477 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 6.784 1.890 -0.049 1.709 1.848 1.657 -0.086 -0.139 -0.078 0.007 0.006 0.006 0.007 0.005 8 6.784 1.882 -0.046 1.707 1.858 1.648 -0.084 -0.137 -0.075 0.008 0.006 0.006 0.007 0.006 9 6.766 1.848 -0.034 1.742 1.778 1.695 -0.094 -0.103 -0.094 0.006 0.003 0.008 0.005 0.006 10 6.773 1.892 -0.050 1.706 1.857 1.631 -0.083 -0.135 -0.077 0.008 0.006 0.006 0.006 0.006 11 6.787 1.887 -0.048 1.705 1.859 1.657 -0.087 -0.140 -0.077 0.007 0.006 0.006 0.006 0.005 12 6.784 1.882 -0.046 1.706 1.859 1.647 -0.084 -0.137 -0.075 0.008 0.006 0.006 0.007 0.006 14 6.820 1.873 -0.051 1.728 1.736 1.809 -0.095 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.815 1.870 -0.050 1.738 1.746 1.785 -0.099 -0.101 -0.110 0.009 0.007 0.006 0.008 0.007 18 6.813 1.870 -0.048 1.741 1.736 1.790 -0.099 -0.099 -0.112 0.008 0.006 0.006 0.008 0.007 20 6.809 1.870 -0.049 1.739 1.748 1.774 -0.099 -0.102 -0.108 0.008 0.006 0.005 0.008 0.007 22 6.818 1.872 -0.051 1.727 1.736 1.809 -0.095 -0.101 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.811 1.871 -0.050 1.740 1.749 1.775 -0.099 -0.102 -0.108 0.008 0.006 0.005 0.008 0.007 31 6.825 1.860 -0.046 1.771 1.757 1.765 -0.106 -0.108 -0.105 0.008 0.007 0.006 0.008 0.006 32 6.818 1.860 -0.045 1.766 1.750 1.768 -0.105 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 33 6.822 1.859 -0.045 1.768 1.759 1.764 -0.105 -0.109 -0.105 0.008 0.007 0.006 0.008 0.006 34 6.825 1.860 -0.045 1.778 1.743 1.773 -0.108 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 35 6.825 1.860 -0.046 1.772 1.757 1.766 -0.106 -0.108 -0.105 0.008 0.007 0.006 0.008 0.006 36 6.825 1.860 -0.045 1.777 1.744 1.773 -0.108 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.838 1.857 -0.046 1.766 1.768 1.779 -0.105 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 40 6.829 1.857 -0.044 1.768 1.759 1.774 -0.105 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.838 1.857 -0.045 1.766 1.768 1.778 -0.105 -0.107 -0.110 0.008 0.007 0.006 0.008 0.006 44 6.831 1.857 -0.044 1.767 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.842 1.857 -0.046 1.762 1.775 1.782 -0.104 -0.109 -0.110 0.008 0.007 0.006 0.009 0.006 48 6.829 1.857 -0.044 1.767 1.758 1.774 -0.105 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 55 6.837 1.856 -0.045 1.768 1.764 1.779 -0.106 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 56 6.836 1.856 -0.045 1.768 1.761 1.782 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 57 6.837 1.856 -0.045 1.768 1.764 1.779 -0.106 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 58 6.843 1.856 -0.046 1.774 1.762 1.784 -0.108 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.838 1.856 -0.045 1.769 1.765 1.780 -0.106 -0.107 -0.109 0.008 0.007 0.007 0.008 0.006 60 6.835 1.856 -0.044 1.767 1.761 1.781 -0.106 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.047 1.767 1.781 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 1.767 1.783 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 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 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 72 6.843 1.859 -0.047 1.768 1.781 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 1.814 -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 1.813 -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 1.814 -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 1.721 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 1.814 -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 1.817 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 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 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 6.777 1.865 -0.038 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 1.713 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 -0.038 1.712 1.876 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 1.642 -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 2.595 1.656 0.009 0.109 0.393 0.188 0.010 0.027 0.028 0.007 0.043 0.053 0.057 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 5. Mean atomic displacement = 0.0558 * Maximum dynamic memory allocated = 876 MB siesta: ============================== Begin CG move = 16 ============================== outcoor: Atomic coordinates (fractional): 1.00489967 0.65982932 0.37341722 1 1 Zn 0.50187643 0.66061163 0.37339632 1 2 Zn 1.01229726 0.32739995 0.37318198 1 3 Zn 0.46597976 0.32814802 0.37547328 1 4 Zn 1.00473563 0.99445071 0.37340227 1 5 Zn 0.50426129 0.99480358 0.37324414 1 6 Zn 0.67994757 0.66004801 0.38719503 2 7 O 0.18548705 0.65911797 0.38470905 2 8 O 0.67024369 0.33112213 0.38510034 2 9 O 0.19535573 0.32742247 0.38342753 2 10 O 0.68209186 0.99938109 0.38608400 2 11 O 0.18452068 0.99544142 0.38455282 2 12 O 0.23495708 0.15714229 0.35044554 1 13 Zn 0.43030868 0.15650855 0.34518858 2 14 O 0.73318978 0.82796993 0.35377790 1 15 Zn 0.92848799 0.82673672 0.34877361 2 16 O 0.23312145 0.82746807 0.35154722 1 17 Zn 0.42857505 0.82922743 0.34805469 2 18 O 0.73475479 0.50550020 0.35028292 1 19 Zn 0.92769994 0.49126845 0.34956318 2 20 O 0.23541104 0.49692109 0.35038779 1 21 Zn 0.43120579 0.49906356 0.34543487 2 22 O 0.73526790 0.15834082 0.35016966 1 23 Zn 0.92792900 0.16310834 0.34952510 2 24 O 0.49470008 0.16007600 0.28057650 1 25 Zn 0.99417320 0.82737490 0.28383192 1 26 Zn 0.49436189 0.82745294 0.28374502 1 27 Zn 0.99295523 0.49412853 0.28430077 1 28 Zn 0.49474542 0.49456925 0.28058639 1 29 Zn 0.99303323 0.16063987 0.28426285 1 30 Zn 0.18465439 0.16038930 0.28413496 2 31 O 0.68717785 0.82697620 0.28643131 2 32 O 0.18529240 0.82706354 0.28519917 2 33 O 0.68680171 0.49238139 0.28449476 2 34 O 0.18468325 0.49373788 0.28412306 2 35 O 0.68676296 0.16240556 0.28465814 2 36 O 0.24403109 0.99312708 0.25170303 1 37 Zn 0.43683612 0.99120056 0.25147937 2 38 O 0.74447471 0.66163952 0.25200394 1 39 Zn 0.93697133 0.66061386 0.25215017 2 40 O 0.24406482 0.66179497 0.25168707 1 41 Zn 0.43678090 0.66309489 0.25149783 2 42 O 0.74542174 0.32744021 0.25013547 1 43 Zn 0.93779736 0.32702453 0.25194337 2 44 O 0.24353119 0.32747672 0.25144413 1 45 Zn 0.43594291 0.32706004 0.25090578 2 46 O 0.74443218 0.99373831 0.25222756 1 47 Zn 0.93687412 0.99350779 0.25214052 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 0.64677813 0.32739422 0.44243592 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 -0.5320 D Electric field for dipole correction = 0.000000 0.000000 0.000256 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.5569 -92229.5247 -92229.5349 0.0952 -3.5801 Dipole moment in unit cell = 0.0000 0.0000 14.5627 D Electric field for dipole correction = -0.000000 -0.000000 -0.007019 Ry/Bohr/e siesta: 2 -92251.3894 -92229.0146 -92229.0232 1.9508 -2.8318 Dipole moment in unit cell = -0.0000 -0.0000 -0.2103 D Electric field for dipole correction = 0.000000 0.000000 0.000101 Ry/Bohr/e siesta: 3 -92230.5002 -92229.5457 -92229.7197 0.0928 -3.5647 Dipole moment in unit cell = 0.0000 0.0000 1.0476 D Electric field for dipole correction = -0.000000 -0.000000 -0.000505 Ry/Bohr/e siesta: 4 -92230.3797 -92229.6199 -92229.6284 0.0810 -3.5552 Dipole moment in unit cell = 0.0000 0.0000 0.9782 D Electric field for dipole correction = -0.000000 -0.000000 -0.000471 Ry/Bohr/e siesta: 5 -92230.3776 -92229.6299 -92229.6387 0.0799 -3.5499 Dipole moment in unit cell = 0.0000 0.0000 0.5869 D Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e siesta: 6 -92230.3590 -92229.9217 -92229.9304 0.0386 -3.4737 Dipole moment in unit cell = 0.0000 0.0000 0.7829 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: 7 -92230.3584 -92229.9225 -92229.9324 0.0380 -3.4849 Dipole moment in unit cell = 0.0000 0.0000 0.5304 D Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e siesta: 8 -92230.3587 -92229.9585 -92229.9690 0.0346 -3.4726 Dipole moment in unit cell = 0.0000 0.0000 0.9157 D Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e siesta: 9 -92230.3494 -92230.2187 -92230.2284 0.0070 -3.5192 Dipole moment in unit cell = 0.0000 0.0000 0.9026 D Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e siesta: 10 -92230.3480 -92230.2371 -92230.2464 0.0061 -3.5206 Dipole moment in unit cell = 0.0000 0.0000 0.7800 D Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e siesta: 11 -92230.3457 -92230.3120 -92230.3212 0.0034 -3.5146 Dipole moment in unit cell = 0.0000 0.0000 0.8276 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: 12 -92230.3449 -92230.3219 -92230.3310 0.0023 -3.5161 Dipole moment in unit cell = 0.0000 0.0000 0.8235 D Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e siesta: 13 -92230.3449 -92230.3299 -92230.3390 0.0013 -3.5143 Dipole moment in unit cell = 0.0000 0.0000 0.8392 D Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e siesta: 14 -92230.3448 -92230.3361 -92230.3453 0.0014 -3.5150 Dipole moment in unit cell = 0.0000 0.0000 0.8263 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: 15 -92230.3448 -92230.3383 -92230.3475 0.0008 -3.5144 Dipole moment in unit cell = 0.0000 0.0000 0.8278 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: 16 -92230.3447 -92230.3426 -92230.3518 0.0003 -3.5145 Dipole moment in unit cell = 0.0000 0.0000 0.8272 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: E_KS(eV) = -92230.3428 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.965732 -3.315416 -1.132250 ---------------------------------------- Max 1.385088 Res 0.370038 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.851802 constrained Stress-tensor-Voigt (kbar): -26.61 -36.97 -21.03 0.01 -0.43 0.94 (Free)E + p*V (eV/cell) -92176.8427 Target enthalpy (eV/cell) -92230.3520 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 0.470 0.212 1.978 1.981 1.971 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.233 0.180 0.228 2 11.210 0.449 0.221 1.979 1.979 1.973 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.222 3 11.247 0.486 0.214 1.978 1.982 1.972 1.979 1.971 0.007 0.003 0.002 0.003 0.008 0.234 0.180 0.230 4 11.309 0.531 0.219 1.980 1.969 1.971 1.980 1.972 0.007 0.007 0.005 0.003 0.009 0.238 0.213 0.206 5 11.223 0.467 0.213 1.979 1.981 1.971 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.232 0.180 0.227 6 11.210 0.448 0.222 1.979 1.980 1.973 1.977 1.971 0.007 0.003 0.002 0.003 0.008 0.236 0.180 0.222 13 11.215 0.348 0.244 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.246 0.245 0.222 15 11.227 0.393 0.215 1.983 1.975 1.978 1.983 1.974 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.222 17 11.213 0.368 0.228 1.983 1.973 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.221 19 11.203 0.386 0.222 1.983 1.974 1.975 1.980 1.975 0.003 0.006 0.007 0.006 0.005 0.221 0.239 0.222 21 11.218 0.349 0.244 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.247 0.245 0.222 23 11.197 0.381 0.221 1.982 1.975 1.975 1.980 1.974 0.004 0.006 0.007 0.005 0.006 0.220 0.238 0.222 25 11.173 0.331 0.246 1.979 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.234 0.224 0.227 26 11.187 0.342 0.239 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.227 0.231 27 11.182 0.336 0.242 1.980 1.973 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.230 28 11.193 0.352 0.235 1.981 1.973 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.225 0.232 29 11.174 0.334 0.245 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.234 0.223 0.227 30 11.193 0.351 0.236 1.981 1.973 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.232 37 11.184 0.363 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 39 11.196 0.377 0.216 1.981 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.233 0.227 41 11.184 0.363 0.223 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.223 43 11.182 0.354 0.228 1.981 1.975 1.976 1.979 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.232 0.226 45 11.179 0.356 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 0.222 47 11.197 0.379 0.215 1.981 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.232 0.227 49 11.167 0.316 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 0.227 50 11.166 0.324 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 0.226 51 11.166 0.316 0.250 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 52 11.166 0.320 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.227 53 11.164 0.308 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.237 0.228 0.226 54 11.166 0.324 0.244 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 61 11.155 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 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 0.229 0.228 0.229 65 11.156 0.307 0.253 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 67 11.155 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 0.230 69 11.155 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 71 11.155 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 0.230 73 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 0.218 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 0.248 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 0.338 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 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 11.192 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.208 0.478 0.191 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 11.208 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 0.169 0.229 91 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 0.169 0.229 93 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 0.169 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 6.786 1.893 -0.051 1.707 1.842 1.665 -0.086 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.776 1.886 -0.046 1.701 1.850 1.648 -0.083 -0.136 -0.076 0.007 0.006 0.006 0.007 0.005 9 6.799 1.861 -0.043 1.748 1.828 1.686 -0.096 -0.122 -0.092 0.006 0.004 0.008 0.005 0.006 10 6.773 1.894 -0.051 1.706 1.858 1.630 -0.082 -0.135 -0.078 0.008 0.006 0.006 0.006 0.006 11 6.786 1.891 -0.050 1.702 1.854 1.662 -0.086 -0.140 -0.077 0.007 0.006 0.006 0.007 0.005 12 6.779 1.885 -0.046 1.702 1.852 1.650 -0.083 -0.137 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.818 1.872 -0.051 1.730 1.733 1.808 -0.096 -0.101 -0.115 0.009 0.007 0.006 0.008 0.006 16 6.810 1.871 -0.049 1.725 1.751 1.787 -0.095 -0.102 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.816 1.870 -0.049 1.733 1.745 1.791 -0.096 -0.101 -0.113 0.009 0.006 0.005 0.008 0.007 20 6.810 1.871 -0.050 1.734 1.756 1.772 -0.096 -0.104 -0.108 0.008 0.007 0.005 0.008 0.007 22 6.822 1.873 -0.052 1.728 1.736 1.813 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.812 1.871 -0.050 1.735 1.757 1.773 -0.097 -0.104 -0.108 0.008 0.007 0.005 0.008 0.007 31 6.816 1.860 -0.045 1.766 1.755 1.760 -0.104 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.806 1.861 -0.043 1.761 1.741 1.765 -0.103 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 33 6.818 1.860 -0.045 1.769 1.754 1.763 -0.105 -0.108 -0.104 0.008 0.006 0.006 0.008 0.006 34 6.816 1.861 -0.044 1.772 1.738 1.771 -0.106 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.816 1.860 -0.045 1.767 1.754 1.760 -0.104 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.819 1.861 -0.045 1.773 1.739 1.773 -0.106 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.838 1.858 -0.046 1.762 1.770 1.780 -0.104 -0.108 -0.111 0.008 0.007 0.006 0.008 0.006 40 6.830 1.858 -0.045 1.763 1.759 1.778 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.838 1.858 -0.046 1.762 1.769 1.780 -0.103 -0.108 -0.110 0.008 0.007 0.006 0.008 0.006 44 6.830 1.858 -0.045 1.763 1.757 1.780 -0.104 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.843 1.858 -0.047 1.759 1.776 1.784 -0.103 -0.109 -0.111 0.008 0.007 0.006 0.009 0.006 48 6.830 1.858 -0.045 1.763 1.759 1.778 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.833 1.856 -0.044 1.767 1.762 1.777 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.831 1.856 -0.044 1.766 1.759 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.856 -0.044 1.767 1.762 1.777 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.839 1.857 -0.046 1.773 1.760 1.782 -0.107 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.835 1.856 -0.045 1.767 1.763 1.779 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.830 1.856 -0.044 1.765 1.759 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.843 1.858 -0.047 1.767 1.780 1.774 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 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 66 6.843 1.858 -0.047 1.767 1.782 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.859 -0.048 1.767 1.781 1.774 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.843 1.858 -0.047 1.767 1.780 1.774 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 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 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 -0.051 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 1.814 -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 1.721 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 1.764 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 1.722 1.817 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 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 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 6.777 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 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 -0.038 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 2.540 1.611 0.012 0.116 0.389 0.171 0.014 0.019 0.028 0.007 0.047 0.051 0.059 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 876 MB siesta: ============================== Begin CG move = 17 ============================== outcoor: Atomic coordinates (fractional): 1.00488789 0.65989313 0.37340305 1 1 Zn 0.50178612 0.66068129 0.37341575 1 2 Zn 1.01207923 0.32738120 0.37316863 1 3 Zn 0.46614433 0.32810957 0.37525987 1 4 Zn 1.00469114 0.99441541 0.37338554 1 5 Zn 0.50410887 0.99490720 0.37326947 1 6 Zn 0.67999901 0.66011562 0.38700613 2 7 O 0.18533312 0.65929706 0.38452681 2 8 O 0.67064281 0.33109772 0.38493523 2 9 O 0.19504625 0.32746230 0.38329646 2 10 O 0.68205600 0.99934715 0.38589970 2 11 O 0.18442472 0.99532553 0.38437486 2 12 O 0.23477860 0.15722723 0.35028327 1 13 Zn 0.43016494 0.15652288 0.34513545 2 14 O 0.73322991 0.82804349 0.35354235 1 15 Zn 0.92826041 0.82677954 0.34863504 2 16 O 0.23301489 0.82749431 0.35142592 1 17 Zn 0.42838539 0.82919870 0.34791623 2 18 O 0.73466545 0.50530468 0.35012429 1 19 Zn 0.92751871 0.49134764 0.34942015 2 20 O 0.23521139 0.49697406 0.35022437 1 21 Zn 0.43102064 0.49912710 0.34536047 2 22 O 0.73515777 0.15852219 0.35005172 1 23 Zn 0.92772446 0.16310414 0.34938145 2 24 O 0.49475946 0.16005407 0.28056397 1 25 Zn 0.99417129 0.82739928 0.28386201 1 26 Zn 0.49445432 0.82747754 0.28376328 1 27 Zn 0.99300588 0.49414409 0.28428217 1 28 Zn 0.49479769 0.49463873 0.28057214 1 29 Zn 0.99307347 0.16066733 0.28424897 1 30 Zn 0.18467856 0.16043827 0.28404968 2 31 O 0.68707731 0.82700934 0.28630090 2 32 O 0.18530355 0.82709589 0.28509225 2 33 O 0.68677775 0.49235237 0.28444973 2 34 O 0.18470053 0.49375038 0.28403746 2 35 O 0.68674687 0.16250624 0.28460336 2 36 O 0.24401048 0.99318699 0.25165108 1 37 Zn 0.43676121 0.99124812 0.25143692 2 38 O 0.74445115 0.66161106 0.25192315 1 39 Zn 0.93684487 0.66065999 0.25210924 2 40 O 0.24403939 0.66176382 0.25163783 1 41 Zn 0.43670467 0.66313823 0.25144975 2 42 O 0.74538912 0.32745901 0.25008273 1 43 Zn 0.93769093 0.32706607 0.25190380 2 44 O 0.24355606 0.32749069 0.25139106 1 45 Zn 0.43586115 0.32710894 0.25089458 2 46 O 0.74440316 0.99377842 0.25214797 1 47 Zn 0.93675949 0.99353877 0.25209828 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 0.64622184 0.32739202 0.44246939 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 0.9903 D Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.3489 -92230.4086 -92230.4178 0.0261 -3.5169 Dipole moment in unit cell = -0.0000 -0.0000 -0.9969 D Electric field for dipole correction = 0.000000 0.000000 0.000480 Ry/Bohr/e siesta: 2 -92230.5242 -92230.3286 -92230.3384 0.0642 -3.5458 Dipole moment in unit cell = 0.0000 0.0000 0.7795 D Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e siesta: 3 -92230.3482 -92230.4015 -92230.4102 0.0229 -3.5055 Dipole moment in unit cell = 0.0000 0.0000 0.7872 D Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e siesta: 4 -92230.3481 -92230.4009 -92230.4101 0.0227 -3.5061 Dipole moment in unit cell = 0.0000 0.0000 0.8572 D Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e siesta: 5 -92230.3495 -92230.3573 -92230.3666 0.0062 -3.5229 Dipole moment in unit cell = 0.0000 0.0000 0.9386 D Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e siesta: 6 -92230.3484 -92230.3545 -92230.3635 0.0037 -3.5252 Dipole moment in unit cell = 0.0000 0.0000 0.8650 D Electric field for dipole correction = -0.000000 -0.000000 -0.000417 Ry/Bohr/e siesta: 7 -92230.3475 -92230.3471 -92230.3563 0.0014 -3.5137 Dipole moment in unit cell = 0.0000 0.0000 0.8341 D Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e siesta: 8 -92230.3477 -92230.3471 -92230.3564 0.0010 -3.5116 Dipole moment in unit cell = 0.0000 0.0000 0.8514 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 9 -92230.3475 -92230.3468 -92230.3560 0.0004 -3.5121 Dipole moment in unit cell = 0.0000 0.0000 0.8515 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: E_KS(eV) = -92230.3467 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 6.065862 -3.327203 -1.327542 ---------------------------------------- Max 1.385442 Res 0.366031 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.710001 constrained Stress-tensor-Voigt (kbar): -26.74 -36.88 -21.20 0.01 -0.45 0.97 (Free)E + p*V (eV/cell) -92176.7088 Target enthalpy (eV/cell) -92230.3560 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 0.470 0.212 1.979 1.981 1.972 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.180 0.227 2 11.211 0.450 0.220 1.979 1.979 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.222 3 11.247 0.486 0.213 1.978 1.982 1.972 1.979 1.971 0.007 0.003 0.002 0.003 0.008 0.234 0.180 0.230 4 11.309 0.531 0.219 1.980 1.969 1.971 1.980 1.971 0.007 0.007 0.005 0.003 0.009 0.238 0.213 0.205 5 11.224 0.467 0.213 1.979 1.982 1.971 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.232 0.180 0.227 6 11.211 0.449 0.221 1.979 1.980 1.973 1.977 1.971 0.007 0.003 0.002 0.003 0.008 0.236 0.180 0.222 13 11.215 0.347 0.244 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.246 0.245 0.222 15 11.226 0.392 0.216 1.983 1.975 1.977 1.983 1.974 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.222 17 11.212 0.366 0.228 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.221 19 11.202 0.384 0.222 1.983 1.974 1.975 1.980 1.975 0.003 0.006 0.007 0.006 0.005 0.221 0.239 0.222 21 11.217 0.348 0.244 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.247 0.245 0.222 23 11.196 0.379 0.222 1.982 1.975 1.975 1.980 1.974 0.004 0.006 0.007 0.005 0.006 0.220 0.238 0.222 25 11.173 0.331 0.247 1.979 1.974 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.234 0.224 0.227 26 11.187 0.342 0.239 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.227 0.231 27 11.182 0.335 0.243 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.230 28 11.193 0.351 0.235 1.981 1.973 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.232 29 11.174 0.333 0.245 1.979 1.974 1.976 1.980 1.973 0.005 0.005 0.005 0.004 0.007 0.234 0.224 0.227 30 11.193 0.350 0.236 1.981 1.973 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.232 37 11.183 0.362 0.223 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.223 39 11.196 0.375 0.217 1.981 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.233 0.227 41 11.183 0.362 0.223 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.223 43 11.181 0.352 0.229 1.981 1.975 1.975 1.979 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.232 0.227 45 11.178 0.355 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 0.222 47 11.196 0.378 0.215 1.981 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.232 0.227 49 11.166 0.316 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 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 0.226 51 11.165 0.316 0.250 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 52 11.166 0.319 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.227 53 11.164 0.308 0.255 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.237 0.228 0.226 54 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 0.226 61 11.155 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 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 0.229 0.228 0.229 65 11.156 0.307 0.253 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 67 11.155 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 0.230 69 11.155 0.307 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 71 11.155 0.305 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 0.230 73 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 0.218 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 0.248 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 0.338 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 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 11.192 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.207 0.478 0.191 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 11.208 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 0.169 0.229 91 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 0.169 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 6.786 1.893 -0.050 1.707 1.843 1.664 -0.086 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.776 1.885 -0.046 1.702 1.851 1.648 -0.083 -0.136 -0.076 0.007 0.006 0.006 0.007 0.005 9 6.796 1.859 -0.042 1.747 1.823 1.687 -0.096 -0.120 -0.092 0.006 0.004 0.008 0.005 0.006 10 6.773 1.894 -0.051 1.706 1.858 1.630 -0.082 -0.135 -0.078 0.008 0.006 0.006 0.006 0.006 11 6.787 1.890 -0.050 1.702 1.854 1.662 -0.086 -0.140 -0.077 0.007 0.006 0.006 0.007 0.005 12 6.779 1.884 -0.046 1.703 1.852 1.649 -0.083 -0.137 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.818 1.872 -0.051 1.730 1.734 1.808 -0.095 -0.101 -0.115 0.009 0.007 0.006 0.008 0.006 16 6.811 1.871 -0.049 1.726 1.750 1.787 -0.096 -0.102 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.815 1.870 -0.049 1.734 1.744 1.791 -0.096 -0.101 -0.112 0.009 0.006 0.005 0.008 0.007 20 6.810 1.871 -0.050 1.735 1.756 1.773 -0.097 -0.104 -0.108 0.008 0.007 0.005 0.008 0.007 22 6.822 1.872 -0.052 1.728 1.736 1.813 -0.095 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.812 1.871 -0.050 1.735 1.756 1.773 -0.097 -0.104 -0.108 0.008 0.007 0.005 0.008 0.007 31 6.817 1.860 -0.045 1.767 1.755 1.761 -0.104 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.807 1.861 -0.043 1.761 1.742 1.766 -0.103 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 33 6.819 1.860 -0.045 1.769 1.754 1.763 -0.105 -0.108 -0.104 0.008 0.006 0.006 0.008 0.006 34 6.817 1.861 -0.044 1.772 1.738 1.771 -0.106 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.817 1.860 -0.045 1.767 1.754 1.760 -0.104 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.819 1.861 -0.045 1.773 1.739 1.773 -0.106 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.838 1.858 -0.046 1.762 1.770 1.780 -0.104 -0.108 -0.111 0.008 0.007 0.006 0.008 0.006 40 6.830 1.858 -0.045 1.763 1.759 1.778 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.838 1.858 -0.046 1.762 1.769 1.780 -0.104 -0.108 -0.110 0.008 0.007 0.006 0.008 0.006 44 6.830 1.858 -0.045 1.764 1.757 1.780 -0.104 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.843 1.858 -0.047 1.759 1.776 1.784 -0.104 -0.109 -0.111 0.008 0.007 0.006 0.009 0.006 48 6.830 1.858 -0.045 1.763 1.759 1.777 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.834 1.856 -0.044 1.767 1.762 1.777 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.832 1.856 -0.044 1.766 1.759 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.834 1.856 -0.044 1.767 1.762 1.778 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.840 1.857 -0.046 1.773 1.760 1.782 -0.107 -0.106 -0.110 0.009 0.007 0.007 0.008 0.006 59 6.835 1.856 -0.045 1.767 1.763 1.779 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.831 1.856 -0.044 1.765 1.759 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.843 1.858 -0.047 1.767 1.780 1.774 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.780 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.858 -0.047 1.767 1.782 1.773 -0.106 -0.112 -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 6.843 1.858 -0.047 1.767 1.780 1.774 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 72 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 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 -0.051 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 1.814 -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 1.721 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 1.764 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 1.722 1.817 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 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 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 6.777 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 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 6.777 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 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 2.545 1.615 0.012 0.115 0.390 0.172 0.014 0.020 0.028 0.007 0.047 0.052 0.058 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 6. Mean atomic displacement = 0.0509 * Maximum dynamic memory allocated = 876 MB siesta: ============================== Begin CG move = 18 ============================== outcoor: Atomic coordinates (fractional): 1.00636866 0.66098801 0.37387454 1 1 Zn 0.50222829 0.66359944 0.37352465 1 2 Zn 1.01773250 0.32788990 0.37380024 1 3 Zn 0.46322389 0.32749154 0.37760172 1 4 Zn 1.00543341 0.99407119 0.37382051 1 5 Zn 0.50432220 0.99288761 0.37336177 1 6 Zn 0.68182205 0.65980225 0.38873001 2 7 O 0.18598034 0.65902000 0.38593613 2 8 O 0.66864196 0.33065588 0.38450911 2 9 O 0.19715116 0.32700463 0.38460910 2 10 O 0.68563911 0.99964299 0.38768493 2 11 O 0.18510424 0.99506904 0.38593579 2 12 O 0.23737711 0.15650683 0.35097164 1 13 Zn 0.43135144 0.15809236 0.34592860 2 14 O 0.73551937 0.82817361 0.35541993 1 15 Zn 0.92905615 0.82683597 0.35020036 2 16 O 0.23702904 0.82763720 0.35339951 1 17 Zn 0.43016286 0.82805343 0.34962501 2 18 O 0.73579975 0.50558831 0.35051350 1 19 Zn 0.92829092 0.49081383 0.35080151 2 20 O 0.23731050 0.49670834 0.35090913 1 21 Zn 0.43180889 0.49708992 0.34588331 2 22 O 0.73550032 0.15763096 0.35029091 1 23 Zn 0.92927769 0.16364721 0.35081009 2 24 O 0.49483076 0.16104263 0.28103371 1 25 Zn 0.99423707 0.82748385 0.28320080 1 26 Zn 0.49462083 0.82755364 0.28349836 1 27 Zn 0.99373451 0.49420482 0.28381978 1 28 Zn 0.49495365 0.49393874 0.28100510 1 29 Zn 0.99391055 0.16080585 0.28374758 1 30 Zn 0.18489388 0.16025160 0.28560415 2 31 O 0.68779326 0.82726931 0.28819745 2 32 O 0.18582179 0.82732048 0.28662058 2 33 O 0.68723325 0.49347006 0.28595851 2 34 O 0.18499507 0.49448553 0.28563839 2 35 O 0.68709486 0.16192978 0.28598029 2 36 O 0.24384456 0.99354131 0.25177379 1 37 Zn 0.43569315 0.99168672 0.25158567 2 38 O 0.74415129 0.66231392 0.25185989 1 39 Zn 0.93654119 0.66014765 0.25239912 2 40 O 0.24387460 0.66156414 0.25176153 1 41 Zn 0.43573264 0.66250601 0.25171399 2 42 O 0.74506779 0.32770315 0.25097005 1 43 Zn 0.93706319 0.32724218 0.25237717 2 44 O 0.24297951 0.32747618 0.25181502 1 45 Zn 0.43501990 0.32720987 0.25111305 2 46 O 0.74414074 0.99310342 0.25188081 1 47 Zn 0.93634999 0.99428901 0.25240940 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 0.65084230 0.32727081 0.44401671 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) Density Matrix sparsity pattern changed. Dipole moment in unit cell = -0.0000 -0.0000 -0.4939 D Electric field for dipole correction = 0.000000 0.000000 0.000238 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6092 -92229.4481 -92229.4574 0.0770 -3.5856 Dipole moment in unit cell = 0.0000 0.0000 12.6835 D Electric field for dipole correction = -0.000000 -0.000000 -0.006113 Ry/Bohr/e siesta: 2 -92245.4465 -92229.4512 -92229.4598 1.6754 -3.0650 Dipole moment in unit cell = -0.0000 -0.0000 -0.0732 D Electric field for dipole correction = 0.000000 0.000000 0.000035 Ry/Bohr/e siesta: 3 -92230.5498 -92229.4886 -92229.6735 0.0618 -3.5679 Dipole moment in unit cell = 0.0000 0.0000 0.8712 D Electric field for dipole correction = -0.000000 -0.000000 -0.000420 Ry/Bohr/e siesta: 4 -92230.4952 -92229.5810 -92229.5896 0.0440 -3.5795 Dipole moment in unit cell = 0.0000 0.0000 0.8194 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: 5 -92230.4936 -92229.5843 -92229.5945 0.0440 -3.5755 Dipole moment in unit cell = 0.0000 0.0000 0.0278 D Electric field for dipole correction = -0.000000 -0.000000 -0.000013 Ry/Bohr/e siesta: 6 -92230.4833 -92229.9281 -92229.9381 0.0263 -3.5009 Dipole moment in unit cell = 0.0000 0.0000 0.3984 D Electric field for dipole correction = -0.000000 -0.000000 -0.000192 Ry/Bohr/e siesta: 7 -92230.4791 -92229.9432 -92229.9523 0.0183 -3.5083 Dipole moment in unit cell = 0.0000 0.0000 0.1708 D Electric field for dipole correction = -0.000000 -0.000000 -0.000082 Ry/Bohr/e siesta: 8 -92230.4802 -92230.0084 -92230.0183 0.0175 -3.5008 Dipole moment in unit cell = 0.0000 0.0000 0.5494 D Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e siesta: 9 -92230.4691 -92230.2608 -92230.2701 0.0112 -3.5350 Dipole moment in unit cell = 0.0000 0.0000 0.5341 D Electric field for dipole correction = -0.000000 -0.000000 -0.000257 Ry/Bohr/e siesta: 10 -92230.4669 -92230.2822 -92230.2912 0.0093 -3.5330 Dipole moment in unit cell = 0.0000 0.0000 0.5275 D Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e siesta: 11 -92230.4644 -92230.4076 -92230.4167 0.0028 -3.5305 Dipole moment in unit cell = 0.0000 0.0000 0.5200 D Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e siesta: 12 -92230.4639 -92230.4213 -92230.4305 0.0016 -3.5307 Dipole moment in unit cell = 0.0000 0.0000 0.5219 D Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e siesta: 13 -92230.4639 -92230.4321 -92230.4413 0.0012 -3.5316 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: 14 -92230.4636 -92230.4535 -92230.4628 0.0007 -3.5323 Dipole moment in unit cell = 0.0000 0.0000 0.5320 D Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e siesta: 15 -92230.4637 -92230.4546 -92230.4638 0.0007 -3.5322 Dipole moment in unit cell = 0.0000 0.0000 0.5360 D Electric field for dipole correction = -0.000000 -0.000000 -0.000258 Ry/Bohr/e siesta: 16 -92230.4636 -92230.4587 -92230.4679 0.0003 -3.5326 Dipole moment in unit cell = 0.0000 0.0000 0.5394 D Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e siesta: E_KS(eV) = -92230.4608 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.333738 -3.546818 -1.454270 ---------------------------------------- Max 1.379970 Res 0.366700 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.658297 constrained Stress-tensor-Voigt (kbar): -25.95 -35.41 -17.84 0.18 -0.27 0.11 (Free)E + p*V (eV/cell) -92180.3732 Target enthalpy (eV/cell) -92230.4701 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 11.221 0.462 0.214 1.978 1.982 1.971 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.181 0.227 2 11.209 0.448 0.220 1.978 1.979 1.973 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.235 0.179 0.223 3 11.241 0.475 0.217 1.977 1.983 1.971 1.978 1.969 0.008 0.003 0.002 0.003 0.008 0.235 0.182 0.228 4 11.298 0.525 0.214 1.981 1.969 1.972 1.980 1.972 0.007 0.007 0.005 0.003 0.009 0.236 0.209 0.209 5 11.216 0.458 0.214 1.978 1.981 1.971 1.980 1.970 0.007 0.004 0.002 0.002 0.008 0.233 0.180 0.226 6 11.216 0.457 0.218 1.978 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.235 0.178 0.224 13 11.213 0.344 0.244 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.006 0.003 0.004 0.246 0.244 0.223 15 11.227 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.240 0.242 0.224 17 11.213 0.368 0.227 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.242 0.219 19 11.198 0.381 0.222 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.005 0.222 0.237 0.222 21 11.215 0.343 0.245 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.006 0.003 0.005 0.246 0.244 0.224 23 11.193 0.377 0.222 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.007 0.005 0.006 0.222 0.237 0.222 25 11.176 0.341 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.233 0.224 0.226 26 11.193 0.358 0.231 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.225 0.231 27 11.193 0.356 0.234 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.225 0.230 28 11.194 0.358 0.232 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 29 11.175 0.340 0.241 1.979 1.975 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.233 0.224 0.226 30 11.194 0.357 0.232 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 37 11.193 0.377 0.216 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 39 11.206 0.392 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.233 0.226 41 11.193 0.377 0.216 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.223 43 11.191 0.370 0.221 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 45 11.190 0.373 0.219 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.223 47 11.206 0.394 0.208 1.982 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.232 0.226 49 11.168 0.320 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.228 0.226 50 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 0.235 0.227 0.226 51 11.169 0.321 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.228 0.226 52 11.170 0.327 0.244 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.227 53 11.167 0.314 0.252 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 54 11.171 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 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 0.229 0.228 0.229 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 0.229 0.229 65 11.156 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 0.228 0.229 67 11.156 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 0.228 0.229 69 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 71 11.156 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 0.228 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 11.191 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 0.243 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 0.244 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 0.243 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 0.244 0.219 78 11.193 0.338 0.235 1.981 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 11.210 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 11.209 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 6.777 1.897 -0.051 1.706 1.835 1.660 -0.085 -0.138 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.776 1.885 -0.046 1.702 1.851 1.649 -0.083 -0.137 -0.076 0.007 0.006 0.006 0.007 0.005 9 6.771 1.852 -0.036 1.745 1.796 1.676 -0.094 -0.108 -0.089 0.006 0.004 0.008 0.005 0.006 10 6.778 1.895 -0.053 1.714 1.855 1.630 -0.085 -0.135 -0.077 0.008 0.006 0.007 0.007 0.006 11 6.776 1.896 -0.050 1.699 1.844 1.657 -0.084 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.885 -0.046 1.702 1.851 1.652 -0.083 -0.137 -0.077 0.007 0.006 0.006 0.007 0.005 14 6.820 1.872 -0.051 1.735 1.732 1.809 -0.097 -0.102 -0.115 0.009 0.007 0.006 0.008 0.006 16 6.813 1.870 -0.049 1.722 1.758 1.785 -0.094 -0.105 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.829 1.870 -0.051 1.729 1.759 1.797 -0.093 -0.105 -0.114 0.009 0.007 0.005 0.009 0.007 20 6.803 1.869 -0.048 1.730 1.758 1.764 -0.095 -0.105 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.872 -0.050 1.733 1.732 1.810 -0.097 -0.101 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.803 1.869 -0.048 1.728 1.757 1.768 -0.094 -0.105 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.815 1.861 -0.045 1.769 1.751 1.760 -0.105 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.862 -0.042 1.761 1.733 1.757 -0.102 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.806 1.861 -0.043 1.765 1.748 1.754 -0.103 -0.106 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.816 1.861 -0.044 1.773 1.736 1.771 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.815 1.861 -0.045 1.769 1.750 1.760 -0.105 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.818 1.861 -0.045 1.774 1.737 1.772 -0.107 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.835 1.859 -0.046 1.761 1.769 1.777 -0.103 -0.108 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.831 1.859 -0.045 1.760 1.763 1.778 -0.103 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 42 6.835 1.858 -0.046 1.760 1.769 1.777 -0.103 -0.108 -0.109 0.008 0.007 0.006 0.008 0.006 44 6.831 1.859 -0.045 1.761 1.761 1.779 -0.103 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.842 1.859 -0.047 1.759 1.777 1.780 -0.103 -0.109 -0.111 0.008 0.007 0.006 0.009 0.006 48 6.831 1.859 -0.045 1.760 1.763 1.778 -0.103 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.767 1.760 1.777 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.831 1.857 -0.045 1.767 1.756 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.767 1.760 1.777 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.835 1.857 -0.045 1.770 1.757 1.780 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.833 1.857 -0.045 1.767 1.760 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.830 1.857 -0.045 1.767 1.755 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 1.859 -0.047 1.767 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 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 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 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 -0.047 1.767 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 1.774 -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 1.813 -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 -0.084 -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 -0.038 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 -0.084 -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 -0.084 -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 2.560 1.643 0.010 0.114 0.389 0.165 0.012 0.026 0.026 0.007 0.046 0.052 0.056 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 876 MB siesta: ============================== Begin CG move = 19 ============================== outcoor: Atomic coordinates (fractional): 1.00592730 0.66066167 0.37373401 1 1 Zn 0.50209650 0.66272966 0.37349219 1 2 Zn 1.01604748 0.32773828 0.37361198 1 3 Zn 0.46409436 0.32767575 0.37690371 1 4 Zn 1.00521217 0.99417379 0.37369086 1 5 Zn 0.50425861 0.99348957 0.37333426 1 6 Zn 0.68127867 0.65989565 0.38821619 2 7 O 0.18578743 0.65910258 0.38551607 2 8 O 0.66923833 0.33078758 0.38463612 2 9 O 0.19652377 0.32714104 0.38421785 2 10 O 0.68457112 0.99955482 0.38715282 2 11 O 0.18490170 0.99514549 0.38547054 2 12 O 0.23660260 0.15672155 0.35076647 1 13 Zn 0.43099779 0.15762456 0.34569220 2 14 O 0.73483697 0.82813482 0.35486030 1 15 Zn 0.92881897 0.82681915 0.34973380 2 16 O 0.23583258 0.82759461 0.35281126 1 17 Zn 0.42963307 0.82839479 0.34911569 2 18 O 0.73546166 0.50550377 0.35039749 1 19 Zn 0.92806076 0.49097294 0.35038978 2 20 O 0.23668483 0.49678754 0.35070503 1 21 Zn 0.43157395 0.49769712 0.34572748 2 22 O 0.73539822 0.15789660 0.35021962 1 23 Zn 0.92881473 0.16348534 0.35038427 2 24 O 0.49480951 0.16074798 0.28089370 1 25 Zn 0.99421746 0.82745864 0.28339788 1 26 Zn 0.49457120 0.82753095 0.28357732 1 27 Zn 0.99351733 0.49418672 0.28395760 1 28 Zn 0.49490717 0.49414738 0.28087605 1 29 Zn 0.99366105 0.16076457 0.28389703 1 30 Zn 0.18482970 0.16030724 0.28514083 2 31 O 0.68757986 0.82719182 0.28763216 2 32 O 0.18566732 0.82725354 0.28616504 2 33 O 0.68709748 0.49313692 0.28550880 2 34 O 0.18490728 0.49426641 0.28516121 2 35 O 0.68699114 0.16210160 0.28556988 2 36 O 0.24389401 0.99343570 0.25173722 1 37 Zn 0.43601149 0.99155599 0.25154133 2 38 O 0.74424067 0.66210442 0.25187875 1 39 Zn 0.93663171 0.66030036 0.25231272 2 40 O 0.24392372 0.66162366 0.25172466 1 41 Zn 0.43602236 0.66269445 0.25163523 2 42 O 0.74516357 0.32763038 0.25070557 1 43 Zn 0.93725030 0.32718969 0.25223608 2 44 O 0.24315136 0.32748051 0.25168865 1 45 Zn 0.43527065 0.32717979 0.25104793 2 46 O 0.74421896 0.99330461 0.25196044 1 47 Zn 0.93647204 0.99406539 0.25231666 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 0.64946512 0.32730694 0.44355551 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 1.0096 D Electric field for dipole correction = -0.000000 -0.000000 -0.000487 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.5019 -92230.7576 -92230.7668 0.0328 -3.5375 Dipole moment in unit cell = -0.0000 -0.0000 -4.3093 D Electric field for dipole correction = 0.000000 0.000000 0.002077 Ry/Bohr/e siesta: 2 -92231.4962 -92230.3385 -92230.3492 0.0932 -3.9336 Dipole moment in unit cell = 0.0000 0.0000 0.2987 D Electric field for dipole correction = -0.000000 -0.000000 -0.000144 Ry/Bohr/e siesta: 3 -92230.4973 -92230.7180 -92230.7266 0.0255 -3.5071 Dipole moment in unit cell = 0.0000 0.0000 0.4665 D Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e siesta: 4 -92230.4931 -92230.7254 -92230.7343 0.0260 -3.5102 Dipole moment in unit cell = 0.0000 0.0000 0.2341 D Electric field for dipole correction = -0.000000 -0.000000 -0.000113 Ry/Bohr/e siesta: 5 -92230.4995 -92230.6935 -92230.7026 0.0230 -3.5102 Dipole moment in unit cell = 0.0000 0.0000 0.6686 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 6 -92230.4921 -92230.5823 -92230.5912 0.0107 -3.5395 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: 7 -92230.4913 -92230.5635 -92230.5725 0.0085 -3.5456 Dipole moment in unit cell = 0.0000 0.0000 0.6207 D Electric field for dipole correction = -0.000000 -0.000000 -0.000299 Ry/Bohr/e siesta: 8 -92230.4888 -92230.5021 -92230.5114 0.0036 -3.5254 Dipole moment in unit cell = 0.0000 0.0000 0.5978 D Electric field for dipole correction = -0.000000 -0.000000 -0.000288 Ry/Bohr/e siesta: 9 -92230.4888 -92230.4993 -92230.5086 0.0032 -3.5235 Dipole moment in unit cell = 0.0000 0.0000 0.6265 D Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e siesta: 10 -92230.4882 -92230.4858 -92230.4951 0.0011 -3.5254 Dipole moment in unit cell = 0.0000 0.0000 0.6225 D Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e siesta: 11 -92230.4882 -92230.4858 -92230.4950 0.0009 -3.5252 Dipole moment in unit cell = 0.0000 0.0000 0.6279 D Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e siesta: 12 -92230.4882 -92230.4862 -92230.4954 0.0005 -3.5253 Dipole moment in unit cell = 0.0000 0.0000 0.6292 D Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e siesta: 13 -92230.4881 -92230.4863 -92230.4955 0.0004 -3.5253 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: E_KS(eV) = -92230.4870 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.711227 -3.472617 -1.457036 ---------------------------------------- Max 1.381926 Res 0.354282 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.377347 constrained Stress-tensor-Voigt (kbar): -26.27 -35.86 -18.83 0.13 -0.33 0.35 (Free)E + p*V (eV/cell) -92179.2869 Target enthalpy (eV/cell) -92230.4963 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 0.464 0.214 1.978 1.982 1.971 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.181 0.227 2 11.209 0.449 0.220 1.979 1.979 1.973 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.235 0.179 0.222 3 11.242 0.478 0.216 1.978 1.983 1.971 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.235 0.181 0.229 4 11.301 0.527 0.215 1.981 1.969 1.971 1.980 1.972 0.007 0.007 0.005 0.003 0.009 0.237 0.210 0.208 5 11.218 0.461 0.214 1.978 1.981 1.971 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.180 0.227 6 11.214 0.454 0.219 1.978 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.179 0.223 13 11.213 0.345 0.244 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.006 0.003 0.005 0.246 0.244 0.223 15 11.227 0.389 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.239 0.242 0.223 17 11.213 0.367 0.227 1.983 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.220 19 11.199 0.382 0.222 1.983 1.974 1.975 1.980 1.975 0.003 0.006 0.007 0.006 0.005 0.222 0.238 0.222 21 11.215 0.345 0.245 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.006 0.003 0.005 0.247 0.245 0.223 23 11.194 0.377 0.222 1.983 1.975 1.974 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.221 0.237 0.222 25 11.175 0.338 0.242 1.979 1.975 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.233 0.224 0.226 26 11.191 0.354 0.233 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.226 0.231 27 11.189 0.350 0.236 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 28 11.194 0.356 0.233 1.981 1.973 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 29 11.174 0.338 0.242 1.979 1.975 1.976 1.980 1.974 0.005 0.005 0.005 0.004 0.007 0.233 0.224 0.227 30 11.193 0.355 0.233 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.231 37 11.190 0.373 0.218 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 39 11.203 0.387 0.212 1.982 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.233 0.227 41 11.190 0.372 0.218 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 43 11.188 0.365 0.223 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 45 11.186 0.367 0.221 1.981 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.222 47 11.203 0.389 0.210 1.982 1.976 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.232 0.226 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 11.169 0.326 0.244 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 51 11.168 0.319 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.236 0.228 0.226 52 11.169 0.324 0.245 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.227 53 11.166 0.312 0.253 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.005 0.237 0.228 0.226 54 11.169 0.327 0.244 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 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 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 0.229 0.229 65 11.156 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 0.228 0.229 67 11.156 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 0.228 0.230 69 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.230 0.228 0.229 71 11.155 0.307 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 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 11.191 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 0.243 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 0.248 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 11.192 0.338 0.235 1.981 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.896 -0.051 1.706 1.837 1.661 -0.085 -0.138 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.776 1.885 -0.046 1.702 1.851 1.649 -0.083 -0.137 -0.076 0.007 0.006 0.006 0.007 0.005 9 6.778 1.854 -0.037 1.746 1.804 1.679 -0.095 -0.111 -0.090 0.006 0.004 0.008 0.005 0.006 10 6.776 1.895 -0.052 1.711 1.856 1.630 -0.084 -0.135 -0.077 0.008 0.006 0.007 0.006 0.006 11 6.779 1.894 -0.050 1.700 1.847 1.659 -0.085 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.778 1.885 -0.046 1.703 1.851 1.651 -0.083 -0.137 -0.076 0.007 0.006 0.006 0.007 0.005 14 6.819 1.872 -0.051 1.733 1.733 1.809 -0.097 -0.101 -0.115 0.009 0.007 0.006 0.008 0.006 16 6.812 1.870 -0.049 1.723 1.755 1.786 -0.094 -0.104 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.824 1.870 -0.051 1.730 1.754 1.795 -0.094 -0.104 -0.113 0.009 0.007 0.005 0.008 0.007 20 6.805 1.869 -0.048 1.732 1.757 1.767 -0.095 -0.105 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.820 1.872 -0.051 1.732 1.733 1.811 -0.096 -0.101 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.806 1.869 -0.048 1.730 1.757 1.769 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.816 1.861 -0.045 1.768 1.752 1.760 -0.105 -0.107 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.799 1.861 -0.042 1.761 1.736 1.759 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.810 1.861 -0.044 1.766 1.750 1.757 -0.104 -0.107 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.816 1.861 -0.044 1.773 1.737 1.771 -0.106 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.815 1.861 -0.045 1.769 1.751 1.760 -0.105 -0.107 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.818 1.861 -0.045 1.774 1.738 1.772 -0.106 -0.103 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.836 1.858 -0.046 1.761 1.769 1.778 -0.104 -0.108 -0.110 0.008 0.007 0.006 0.008 0.006 40 6.831 1.859 -0.045 1.761 1.762 1.778 -0.103 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 42 6.836 1.858 -0.046 1.761 1.769 1.778 -0.103 -0.108 -0.110 0.008 0.007 0.006 0.008 0.006 44 6.831 1.859 -0.045 1.762 1.760 1.779 -0.103 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.842 1.858 -0.047 1.759 1.776 1.781 -0.103 -0.109 -0.111 0.008 0.007 0.006 0.009 0.006 48 6.831 1.859 -0.045 1.761 1.762 1.778 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.833 1.857 -0.044 1.767 1.761 1.777 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.831 1.857 -0.044 1.767 1.757 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.857 -0.044 1.767 1.760 1.777 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.836 1.857 -0.045 1.771 1.758 1.781 -0.107 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.834 1.857 -0.045 1.767 1.761 1.778 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.831 1.857 -0.044 1.767 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 -0.047 1.767 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 1.779 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.859 -0.047 1.767 1.782 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 6.843 1.859 -0.047 1.767 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 1.767 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 1.762 1.720 1.813 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 -0.038 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 2.556 1.634 0.010 0.115 0.389 0.167 0.012 0.024 0.027 0.007 0.046 0.052 0.057 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 7. Mean atomic displacement = 0.0357 * Maximum dynamic memory allocated = 878 MB siesta: ============================== Begin CG move = 20 ============================== outcoor: Atomic coordinates (fractional): 1.00703538 0.66124549 0.37413816 1 1 Zn 0.50537929 0.66090485 0.37421240 1 2 Zn 1.01691741 0.32796154 0.37383024 1 3 Zn 0.46456648 0.32767146 0.37824300 1 4 Zn 1.00612106 0.99429055 0.37412276 1 5 Zn 0.50761711 0.99554412 0.37418094 1 6 Zn 0.68288040 0.65942004 0.38860317 2 7 O 0.18618478 0.65981368 0.38590497 2 8 O 0.66830978 0.32984384 0.38436636 2 9 O 0.20003276 0.32676870 0.38496655 2 10 O 0.68550315 1.00020348 0.38781140 2 11 O 0.18549431 0.99441964 0.38608484 2 12 O 0.23605202 0.15509551 0.35129055 1 13 Zn 0.43242519 0.15835574 0.34625131 2 14 O 0.73702276 0.82873426 0.35692386 1 15 Zn 0.92830532 0.82742321 0.34983841 2 16 O 0.23603595 0.82771750 0.35383504 1 17 Zn 0.42978157 0.82807676 0.34911100 2 18 O 0.73513771 0.50425184 0.35055092 1 19 Zn 0.92864176 0.49109610 0.35077073 2 20 O 0.23611296 0.49782371 0.35121578 1 21 Zn 0.43224861 0.49690194 0.34609799 2 22 O 0.73539443 0.15823864 0.35031029 1 23 Zn 0.92972173 0.16477152 0.35072172 2 24 O 0.49546041 0.16132827 0.28193014 1 25 Zn 0.99471748 0.82775352 0.28378654 1 26 Zn 0.49594563 0.82775318 0.28381829 1 27 Zn 0.99480864 0.49423554 0.28384783 1 28 Zn 0.49564343 0.49429687 0.28193156 1 29 Zn 0.99474491 0.16134958 0.28377954 1 30 Zn 0.18583934 0.16076305 0.28627343 2 31 O 0.68736989 0.82794601 0.28866283 2 32 O 0.18682862 0.82780284 0.28725621 2 33 O 0.68751863 0.49452955 0.28662609 2 34 O 0.18570148 0.49488019 0.28628495 2 35 O 0.68720148 0.16189844 0.28632659 2 36 O 0.24261298 0.99402695 0.25168909 1 37 Zn 0.43458572 0.99303264 0.25145490 2 38 O 0.74308042 0.66270070 0.25155561 1 39 Zn 0.93473844 0.66047142 0.25201462 2 40 O 0.24264879 0.66172988 0.25170903 1 41 Zn 0.43462646 0.66229791 0.25152159 2 42 O 0.74386953 0.32821309 0.25208851 1 43 Zn 0.93537000 0.32786012 0.25212273 2 44 O 0.24215186 0.32782237 0.25175864 1 45 Zn 0.43345446 0.32773161 0.25107251 2 46 O 0.74305541 0.99310848 0.25151563 1 47 Zn 0.93462890 0.99506307 0.25202861 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 0.65252241 0.32727885 0.44431677 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 1.3175 D Electric field for dipole correction = -0.000000 -0.000000 -0.000635 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.5720 -92229.9330 -92229.9422 0.0363 -3.5605 Dipole moment in unit cell = -0.0000 -0.0000 -5.9407 D Electric field for dipole correction = 0.000000 0.000000 0.002863 Ry/Bohr/e siesta: 2 -92232.0216 -92230.2758 -92230.2874 0.1214 -4.1198 Dipole moment in unit cell = 0.0000 0.0000 0.1929 D Electric field for dipole correction = -0.000000 -0.000000 -0.000093 Ry/Bohr/e siesta: 3 -92230.5566 -92230.0339 -92230.0425 0.0339 -3.5092 Dipole moment in unit cell = 0.0000 0.0000 0.3545 D Electric field for dipole correction = -0.000000 -0.000000 -0.000171 Ry/Bohr/e siesta: 4 -92230.5509 -92230.0244 -92230.0333 0.0278 -3.5111 Dipole moment in unit cell = -0.0000 -0.0000 -0.2011 D Electric field for dipole correction = 0.000000 0.000000 0.000097 Ry/Bohr/e siesta: 5 -92230.5714 -92230.1146 -92230.1235 0.0447 -3.5141 Dipole moment in unit cell = 0.0000 0.0000 0.6450 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 6 -92230.5357 -92230.3248 -92230.3336 0.0135 -3.5451 Dipole moment in unit cell = 0.0000 0.0000 0.5317 D Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e siesta: 7 -92230.5350 -92230.3298 -92230.3399 0.0094 -3.5376 Dipole moment in unit cell = 0.0000 0.0000 0.6589 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 8 -92230.5286 -92230.4619 -92230.4716 0.0061 -3.5290 Dipole moment in unit cell = 0.0000 0.0000 0.6786 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: 9 -92230.5287 -92230.4744 -92230.4838 0.0063 -3.5287 Dipole moment in unit cell = 0.0000 0.0000 0.6808 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 10 -92230.5261 -92230.5131 -92230.5225 0.0016 -3.5261 Dipole moment in unit cell = 0.0000 0.0000 0.6774 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 11 -92230.5261 -92230.5138 -92230.5235 0.0016 -3.5259 Dipole moment in unit cell = 0.0000 0.0000 0.6691 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 12 -92230.5260 -92230.5200 -92230.5296 0.0006 -3.5284 Dipole moment in unit cell = 0.0000 0.0000 0.6719 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: 13 -92230.5259 -92230.5207 -92230.5302 0.0005 -3.5285 Dipole moment in unit cell = 0.0000 0.0000 0.6663 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: 14 -92230.5259 -92230.5230 -92230.5326 0.0003 -3.5280 Dipole moment in unit cell = 0.0000 0.0000 0.6661 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: E_KS(eV) = -92230.5234 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.712738 -4.039677 -1.316614 ---------------------------------------- Max 1.382687 Res 0.358023 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.526718 constrained Stress-tensor-Voigt (kbar): -26.16 -33.33 -17.99 0.04 -0.43 0.63 (Free)E + p*V (eV/cell) -92181.5251 Target enthalpy (eV/cell) -92230.5329 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 0.466 0.213 1.978 1.982 1.971 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.234 0.181 0.227 2 11.217 0.457 0.218 1.979 1.980 1.974 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.180 0.221 3 11.251 0.487 0.213 1.977 1.982 1.971 1.978 1.971 0.007 0.003 0.002 0.003 0.009 0.237 0.181 0.230 4 11.300 0.528 0.211 1.981 1.969 1.971 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.237 0.211 0.209 5 11.222 0.464 0.213 1.978 1.982 1.971 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.234 0.180 0.226 6 11.220 0.460 0.217 1.979 1.980 1.973 1.977 1.971 0.007 0.004 0.002 0.003 0.008 0.237 0.180 0.222 13 11.209 0.341 0.246 1.984 1.973 1.976 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.222 15 11.217 0.382 0.221 1.982 1.975 1.978 1.983 1.972 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.222 17 11.205 0.358 0.231 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.222 19 11.191 0.371 0.227 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.007 0.006 0.005 0.221 0.237 0.222 21 11.210 0.340 0.247 1.984 1.973 1.976 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 23 11.188 0.369 0.226 1.983 1.975 1.974 1.980 1.975 0.003 0.007 0.007 0.005 0.005 0.221 0.237 0.222 25 11.179 0.346 0.237 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.225 26 11.202 0.373 0.223 1.981 1.975 1.978 1.981 1.974 0.005 0.005 0.006 0.005 0.007 0.235 0.226 0.231 27 11.199 0.366 0.227 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.228 0.231 28 11.202 0.368 0.227 1.981 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.227 0.230 29 11.178 0.345 0.237 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.225 30 11.201 0.368 0.227 1.981 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 37 11.193 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.225 39 11.204 0.391 0.210 1.983 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.227 41 11.193 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.225 43 11.190 0.371 0.220 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.230 0.227 45 11.188 0.372 0.219 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.230 0.225 47 11.203 0.391 0.209 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.227 49 11.168 0.320 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.225 50 11.169 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 51 11.168 0.321 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.225 52 11.169 0.326 0.244 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 53 11.168 0.317 0.249 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 54 11.170 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 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 0.228 0.229 63 11.156 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 0.229 0.230 65 11.155 0.307 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 0.230 67 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 0.228 0.229 69 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 0.228 0.230 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.248 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 0.191 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 0.191 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 0.479 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 6.786 1.894 -0.051 1.707 1.846 1.662 -0.086 -0.139 -0.077 0.007 0.006 0.007 0.007 0.005 8 6.780 1.885 -0.046 1.703 1.855 1.649 -0.083 -0.137 -0.076 0.007 0.006 0.007 0.007 0.006 9 6.772 1.852 -0.036 1.747 1.793 1.681 -0.096 -0.106 -0.091 0.006 0.004 0.008 0.005 0.006 10 6.769 1.898 -0.053 1.707 1.856 1.624 -0.083 -0.134 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.787 1.893 -0.051 1.704 1.852 1.660 -0.086 -0.139 -0.077 0.007 0.006 0.006 0.007 0.005 12 6.781 1.885 -0.047 1.704 1.853 1.651 -0.083 -0.137 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.819 1.872 -0.051 1.736 1.727 1.812 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.727 1.755 1.783 -0.096 -0.104 -0.109 0.008 0.006 0.005 0.008 0.007 18 6.810 1.870 -0.048 1.728 1.747 1.786 -0.095 -0.102 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.800 1.870 -0.047 1.728 1.756 1.764 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.872 -0.050 1.736 1.727 1.812 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.802 1.870 -0.048 1.727 1.756 1.768 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.815 1.862 -0.045 1.771 1.748 1.760 -0.106 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.791 1.862 -0.041 1.759 1.732 1.752 -0.102 -0.104 -0.099 0.007 0.006 0.006 0.008 0.005 33 6.804 1.861 -0.043 1.765 1.745 1.753 -0.103 -0.106 -0.101 0.007 0.006 0.006 0.008 0.006 34 6.821 1.862 -0.045 1.776 1.736 1.775 -0.107 -0.102 -0.107 0.008 0.006 0.006 0.008 0.006 35 6.815 1.862 -0.045 1.772 1.748 1.760 -0.106 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.822 1.862 -0.046 1.776 1.737 1.775 -0.107 -0.102 -0.107 0.008 0.006 0.006 0.008 0.006 38 6.829 1.858 -0.045 1.763 1.765 1.771 -0.104 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.826 1.859 -0.045 1.762 1.760 1.773 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.829 1.858 -0.045 1.763 1.765 1.771 -0.104 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.761 1.774 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.835 1.858 -0.046 1.762 1.772 1.773 -0.104 -0.108 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.826 1.859 -0.045 1.761 1.760 1.773 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 55 6.833 1.857 -0.045 1.768 1.758 1.779 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.833 1.857 -0.045 1.769 1.754 1.782 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.857 -0.045 1.768 1.758 1.779 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 58 6.831 1.857 -0.044 1.767 1.756 1.779 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.833 1.857 -0.045 1.768 1.758 1.780 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.833 1.857 -0.045 1.769 1.754 1.782 -0.106 -0.106 -0.109 0.008 0.006 0.006 0.008 0.006 62 6.843 1.859 -0.047 1.768 1.781 1.772 -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 1.780 1.773 -0.105 -0.111 -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 -0.048 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 -0.047 1.768 1.781 1.772 -0.106 -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 -0.106 -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 1.813 -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 1.815 -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 1.817 -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 1.876 1.642 -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 -0.038 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 -0.038 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 1.876 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 2.569 1.650 0.010 0.113 0.389 0.170 0.011 0.027 0.025 0.007 0.045 0.053 0.055 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 880 MB siesta: ============================== Begin CG move = 21 ============================== outcoor: Atomic coordinates (fractional): 1.00663217 0.66103305 0.37399110 1 1 Zn 0.50418476 0.66156886 0.37395033 1 2 Zn 1.01660086 0.32788030 0.37375082 1 3 Zn 0.46439468 0.32767302 0.37775566 1 4 Zn 1.00579033 0.99424806 0.37396560 1 5 Zn 0.50639503 0.99479651 0.37387285 1 6 Zn 0.68229757 0.65959310 0.38846236 2 7 O 0.18604019 0.65955493 0.38576346 2 8 O 0.66864766 0.33018725 0.38446452 2 9 O 0.19875592 0.32690419 0.38469412 2 10 O 0.68516401 0.99996745 0.38757176 2 11 O 0.18527868 0.99468376 0.38586131 2 12 O 0.23625236 0.15568719 0.35109985 1 13 Zn 0.43190579 0.15808968 0.34604786 2 14 O 0.73622740 0.82851614 0.35617297 1 15 Zn 0.92849223 0.82720341 0.34980035 2 16 O 0.23596195 0.82767278 0.35346251 1 17 Zn 0.42972754 0.82819248 0.34911270 2 18 O 0.73525558 0.50470739 0.35049509 1 19 Zn 0.92843035 0.49105128 0.35063211 2 20 O 0.23632105 0.49744667 0.35102993 1 21 Zn 0.43200311 0.49719129 0.34596317 2 22 O 0.73539581 0.15811418 0.35027730 1 23 Zn 0.92939169 0.16430351 0.35059893 2 24 O 0.49522356 0.16111712 0.28155300 1 25 Zn 0.99453553 0.82764622 0.28364511 1 26 Zn 0.49544551 0.82767232 0.28373061 1 27 Zn 0.99433876 0.49421777 0.28388777 1 28 Zn 0.49537552 0.49424248 0.28154749 1 29 Zn 0.99435052 0.16113671 0.28382229 1 30 Zn 0.18547196 0.16059719 0.28586130 2 31 O 0.68744629 0.82767158 0.28828780 2 32 O 0.18640605 0.82760296 0.28685916 2 33 O 0.68736538 0.49402281 0.28621953 2 34 O 0.18541249 0.49465685 0.28587605 2 35 O 0.68712494 0.16197237 0.28605124 2 36 O 0.24307912 0.99381181 0.25170660 1 37 Zn 0.43510452 0.99249532 0.25148635 2 38 O 0.74350261 0.66248373 0.25167320 1 39 Zn 0.93542736 0.66040917 0.25212309 2 40 O 0.24311270 0.66169123 0.25171472 1 41 Zn 0.43513440 0.66244221 0.25156294 2 42 O 0.74434040 0.32800105 0.25158529 1 43 Zn 0.93605420 0.32761617 0.25216397 2 44 O 0.24251556 0.32769797 0.25173317 1 45 Zn 0.43411533 0.32753082 0.25106356 2 46 O 0.74347880 0.99317985 0.25167749 1 47 Zn 0.93529958 0.99470004 0.25213343 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 0.65140993 0.32728907 0.44403977 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 0.4609 D Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.5568 -92230.7471 -92230.7567 0.0300 -3.5233 Dipole moment in unit cell = 0.0000 0.0000 2.7111 D Electric field for dipole correction = -0.000000 -0.000000 -0.001307 Ry/Bohr/e siesta: 2 -92230.6970 -92230.5211 -92230.5303 0.0946 -3.7384 Dipole moment in unit cell = 0.0000 0.0000 0.7664 D Electric field for dipole correction = -0.000000 -0.000000 -0.000369 Ry/Bohr/e siesta: 3 -92230.5529 -92230.7175 -92230.7389 0.0259 -3.5365 Dipole moment in unit cell = 0.0000 0.0000 0.7426 D Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e siesta: 4 -92230.5527 -92230.7186 -92230.7284 0.0261 -3.5351 Dipole moment in unit cell = 0.0000 0.0000 0.8100 D Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e siesta: 5 -92230.5516 -92230.6175 -92230.6272 0.0108 -3.5294 Dipole moment in unit cell = 0.0000 0.0000 0.6951 D Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e siesta: 6 -92230.5517 -92230.6083 -92230.6178 0.0092 -3.5226 Dipole moment in unit cell = 0.0000 0.0000 0.6097 D Electric field for dipole correction = -0.000000 -0.000000 -0.000294 Ry/Bohr/e siesta: 7 -92230.5510 -92230.5697 -92230.5790 0.0032 -3.5228 Dipole moment in unit cell = 0.0000 0.0000 0.6577 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: 8 -92230.5507 -92230.5614 -92230.5708 0.0022 -3.5265 Dipole moment in unit cell = 0.0000 0.0000 0.6311 D Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e siesta: 9 -92230.5506 -92230.5512 -92230.5607 0.0012 -3.5267 Dipole moment in unit cell = 0.0000 0.0000 0.6519 D Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e siesta: 10 -92230.5505 -92230.5505 -92230.5599 0.0006 -3.5278 Dipole moment in unit cell = 0.0000 0.0000 0.6564 D Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e siesta: 11 -92230.5504 -92230.5500 -92230.5594 0.0003 -3.5268 Dipole moment in unit cell = 0.0000 0.0000 0.6553 D Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e siesta: E_KS(eV) = -92230.5500 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.110434 -3.845038 -1.566058 ---------------------------------------- Max 1.382452 Res 0.348791 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.297909 constrained Stress-tensor-Voigt (kbar): -26.21 -34.22 -18.26 0.07 -0.39 0.54 (Free)E + p*V (eV/cell) -92180.7924 Target enthalpy (eV/cell) -92230.5594 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 0.465 0.213 1.978 1.982 1.971 1.980 1.970 0.007 0.003 0.002 0.003 0.008 0.233 0.181 0.227 2 11.214 0.454 0.219 1.979 1.980 1.973 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.180 0.222 3 11.248 0.484 0.214 1.977 1.982 1.971 1.978 1.970 0.007 0.003 0.002 0.003 0.009 0.236 0.181 0.229 4 11.300 0.527 0.213 1.981 1.969 1.971 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.237 0.211 0.208 5 11.221 0.463 0.213 1.978 1.982 1.971 1.980 1.970 0.007 0.003 0.002 0.002 0.008 0.233 0.180 0.226 6 11.218 0.458 0.217 1.979 1.980 1.973 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.180 0.222 13 11.211 0.343 0.245 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.006 0.003 0.005 0.245 0.244 0.222 15 11.221 0.384 0.219 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.241 0.222 17 11.208 0.361 0.230 1.983 1.974 1.977 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.221 19 11.194 0.375 0.225 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.005 0.221 0.237 0.222 21 11.212 0.342 0.246 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.006 0.003 0.005 0.246 0.244 0.223 23 11.190 0.372 0.224 1.983 1.975 1.974 1.980 1.975 0.003 0.007 0.007 0.005 0.005 0.221 0.237 0.222 25 11.177 0.343 0.239 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.234 0.225 0.225 26 11.198 0.366 0.226 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.226 0.231 27 11.196 0.361 0.230 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.235 0.227 0.230 28 11.199 0.364 0.229 1.981 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 29 11.177 0.343 0.239 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.234 0.225 0.225 30 11.198 0.363 0.229 1.981 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 37 11.192 0.376 0.216 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.225 39 11.203 0.389 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.227 41 11.192 0.376 0.216 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.224 43 11.189 0.369 0.221 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.226 45 11.188 0.370 0.219 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.230 0.224 47 11.203 0.390 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.227 49 11.168 0.320 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.225 50 11.169 0.326 0.244 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 51 11.168 0.320 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.169 0.326 0.244 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 53 11.167 0.315 0.251 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.226 54 11.169 0.326 0.244 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 61 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 0.228 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 0.229 0.229 0.230 65 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 0.228 0.230 67 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 0.228 0.230 69 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 0.228 0.229 71 11.155 0.307 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 0.230 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.248 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 0.191 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 0.191 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 0.479 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 6.784 1.894 -0.051 1.707 1.843 1.661 -0.086 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.779 1.885 -0.046 1.703 1.853 1.649 -0.083 -0.137 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.774 1.852 -0.036 1.746 1.797 1.680 -0.095 -0.108 -0.091 0.006 0.004 0.008 0.005 0.006 10 6.772 1.897 -0.052 1.708 1.856 1.627 -0.084 -0.134 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.784 1.893 -0.051 1.703 1.850 1.660 -0.086 -0.139 -0.078 0.007 0.006 0.006 0.007 0.005 12 6.780 1.885 -0.046 1.703 1.852 1.651 -0.083 -0.137 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.819 1.872 -0.051 1.735 1.729 1.811 -0.097 -0.101 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.813 1.870 -0.049 1.725 1.755 1.784 -0.095 -0.104 -0.109 0.008 0.006 0.005 0.008 0.007 18 6.815 1.870 -0.049 1.729 1.749 1.789 -0.095 -0.103 -0.111 0.009 0.006 0.005 0.008 0.007 20 6.802 1.869 -0.048 1.729 1.757 1.765 -0.095 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.872 -0.051 1.735 1.729 1.812 -0.097 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.803 1.870 -0.048 1.728 1.756 1.768 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.815 1.862 -0.045 1.770 1.749 1.760 -0.105 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.794 1.862 -0.042 1.760 1.733 1.755 -0.102 -0.104 -0.100 0.007 0.006 0.006 0.008 0.005 33 6.806 1.861 -0.043 1.765 1.747 1.755 -0.104 -0.106 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.819 1.861 -0.045 1.775 1.736 1.774 -0.107 -0.102 -0.107 0.008 0.006 0.006 0.008 0.006 35 6.815 1.862 -0.045 1.771 1.749 1.760 -0.106 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.820 1.861 -0.045 1.775 1.737 1.774 -0.107 -0.102 -0.107 0.008 0.006 0.006 0.008 0.006 38 6.831 1.858 -0.045 1.762 1.766 1.774 -0.104 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.828 1.859 -0.045 1.761 1.760 1.775 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.832 1.858 -0.045 1.762 1.767 1.774 -0.104 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 44 6.830 1.859 -0.045 1.762 1.761 1.776 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.838 1.858 -0.046 1.761 1.773 1.776 -0.104 -0.108 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.828 1.859 -0.045 1.761 1.761 1.775 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.833 1.857 -0.045 1.768 1.759 1.779 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.857 -0.045 1.768 1.759 1.779 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.833 1.857 -0.045 1.768 1.757 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.834 1.857 -0.045 1.768 1.759 1.779 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.843 1.859 -0.047 1.767 1.781 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 1.767 1.780 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 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 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 -0.047 1.767 1.781 1.773 -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 1.813 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 -0.084 -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 2.564 1.644 0.010 0.114 0.389 0.168 0.011 0.026 0.026 0.007 0.046 0.052 0.056 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 8. Mean atomic displacement = 0.0227 * Maximum dynamic memory allocated = 882 MB siesta: ============================== Begin CG move = 22 ============================== outcoor: Atomic coordinates (fractional): 1.00597426 0.66097546 0.37405016 1 1 Zn 0.50527732 0.66056664 0.37406940 1 2 Zn 1.01709362 0.32822803 0.37384994 1 3 Zn 0.46506322 0.32816999 0.37803215 1 4 Zn 1.00551090 0.99492022 0.37408368 1 5 Zn 0.50572272 0.99504950 0.37400670 1 6 Zn 0.68489957 0.65862364 0.38854262 2 7 O 0.18617483 0.66020422 0.38600362 2 8 O 0.66834838 0.32945131 0.38513830 2 9 O 0.20070063 0.32686582 0.38491607 2 10 O 0.68646696 1.00133344 0.38791034 2 11 O 0.18529482 0.99424823 0.38632611 2 12 O 0.23589139 0.15384289 0.35199676 1 13 Zn 0.43265743 0.15809668 0.34660370 2 14 O 0.73582694 0.82877597 0.35672826 1 15 Zn 0.92870189 0.82778491 0.34942400 2 16 O 0.23570846 0.82774304 0.35356654 1 17 Zn 0.43107201 0.82871624 0.34902985 2 18 O 0.73546588 0.50377689 0.35099404 1 19 Zn 0.92908277 0.49188111 0.35056083 2 20 O 0.23592858 0.49797278 0.35189657 1 21 Zn 0.43232652 0.49733698 0.34652989 2 22 O 0.73604951 0.15887577 0.35054727 1 23 Zn 0.92983936 0.16457944 0.35040168 2 24 O 0.49452785 0.16138247 0.28286185 1 25 Zn 0.99441616 0.82809537 0.28403683 1 26 Zn 0.49488530 0.82805357 0.28394672 1 27 Zn 0.99420055 0.49476004 0.28392871 1 28 Zn 0.49468016 0.49459914 0.28287808 1 29 Zn 0.99421143 0.16154539 0.28387190 1 30 Zn 0.18601901 0.16123329 0.28624504 2 31 O 0.68769114 0.82831584 0.28876936 2 32 O 0.18668697 0.82812421 0.28721498 2 33 O 0.68750169 0.49523416 0.28646642 2 34 O 0.18583625 0.49487418 0.28620495 2 35 O 0.68720958 0.16167805 0.28611373 2 36 O 0.24241067 0.99395510 0.25189560 1 37 Zn 0.43462875 0.99387358 0.25153884 2 38 O 0.74271263 0.66323315 0.25192039 1 39 Zn 0.93429445 0.66106791 0.25194083 2 40 O 0.24242282 0.66224707 0.25191940 1 41 Zn 0.43463054 0.66222907 0.25152574 2 42 O 0.74331174 0.32842386 0.25210199 1 43 Zn 0.93479995 0.32816982 0.25196850 2 44 O 0.24161532 0.32815914 0.25179096 1 45 Zn 0.43352150 0.32809019 0.25124607 2 46 O 0.74262907 0.99304803 0.25191934 1 47 Zn 0.93429360 0.99502728 0.25195109 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 0.65378494 0.32732598 0.44373330 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 1.3904 D Electric field for dipole correction = -0.000000 -0.000000 -0.000670 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6130 -92230.4104 -92230.4198 0.0390 -3.5665 Dipole moment in unit cell = -0.0000 -0.0000 -5.2342 D Electric field for dipole correction = 0.000000 0.000000 0.002523 Ry/Bohr/e siesta: 2 -92231.9531 -92230.3901 -92230.3998 0.0838 -4.0375 Dipole moment in unit cell = 0.0000 0.0000 0.4659 D Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e siesta: 3 -92230.5984 -92230.4379 -92230.4465 0.0305 -3.5115 Dipole moment in unit cell = 0.0000 0.0000 0.5561 D Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e siesta: 4 -92230.5963 -92230.4370 -92230.4458 0.0311 -3.5147 Dipole moment in unit cell = 0.0000 0.0000 0.1323 D Electric field for dipole correction = -0.000000 -0.000000 -0.000064 Ry/Bohr/e siesta: 5 -92230.6070 -92230.4734 -92230.4822 0.0270 -3.5057 Dipole moment in unit cell = 0.0000 0.0000 0.7507 D Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e siesta: 6 -92230.5896 -92230.5234 -92230.5323 0.0162 -3.5344 Dipole moment in unit cell = 0.0000 0.0000 0.7631 D Electric field for dipole correction = -0.000000 -0.000000 -0.000368 Ry/Bohr/e siesta: 7 -92230.5897 -92230.5236 -92230.5335 0.0170 -3.5353 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: 8 -92230.5867 -92230.5648 -92230.5747 0.0037 -3.5337 Dipole moment in unit cell = 0.0000 0.0000 0.7280 D Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e siesta: 9 -92230.5866 -92230.5688 -92230.5779 0.0033 -3.5356 Dipole moment in unit cell = 0.0000 0.0000 0.7154 D Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e siesta: 10 -92230.5857 -92230.5800 -92230.5892 0.0019 -3.5296 Dipole moment in unit cell = 0.0000 0.0000 0.7137 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 11 -92230.5856 -92230.5803 -92230.5895 0.0018 -3.5294 Dipole moment in unit cell = 0.0000 0.0000 0.7335 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 12 -92230.5856 -92230.5826 -92230.5918 0.0006 -3.5310 Dipole moment in unit cell = 0.0000 0.0000 0.7223 D Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e siesta: 13 -92230.5856 -92230.5832 -92230.5925 0.0007 -3.5303 Dipole moment in unit cell = 0.0000 0.0000 0.7309 D Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e siesta: 14 -92230.5855 -92230.5839 -92230.5931 0.0003 -3.5307 Dipole moment in unit cell = 0.0000 0.0000 0.7344 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: E_KS(eV) = -92230.5842 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.584072 -4.363269 -2.012607 ---------------------------------------- Max 1.384408 Res 0.350786 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.337914 constrained Stress-tensor-Voigt (kbar): -24.72 -34.13 -18.65 -0.09 -0.37 1.37 (Free)E + p*V (eV/cell) -92181.5743 Target enthalpy (eV/cell) -92230.5935 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 0.467 0.212 1.978 1.981 1.972 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.234 0.180 0.227 2 11.219 0.461 0.216 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.222 3 11.256 0.494 0.211 1.977 1.982 1.972 1.979 1.971 0.007 0.003 0.002 0.003 0.008 0.236 0.180 0.229 4 11.297 0.526 0.213 1.981 1.969 1.971 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.236 0.210 0.208 5 11.221 0.465 0.213 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.179 0.226 6 11.219 0.460 0.216 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.223 13 11.211 0.343 0.247 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.221 15 11.221 0.386 0.220 1.983 1.975 1.978 1.983 1.972 0.003 0.006 0.007 0.004 0.005 0.238 0.241 0.222 17 11.208 0.362 0.230 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.220 19 11.195 0.372 0.227 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.005 0.005 0.221 0.238 0.222 21 11.211 0.340 0.248 1.983 1.973 1.977 1.983 1.972 0.002 0.006 0.007 0.003 0.005 0.246 0.244 0.221 23 11.192 0.372 0.225 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.007 0.005 0.005 0.221 0.237 0.222 25 11.180 0.347 0.237 1.980 1.975 1.976 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.225 26 11.200 0.369 0.225 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.226 0.230 27 11.201 0.368 0.226 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 11.204 0.371 0.225 1.981 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.231 29 11.181 0.348 0.236 1.980 1.975 1.976 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.225 30 11.204 0.371 0.225 1.981 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.231 37 11.194 0.379 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.225 39 11.201 0.388 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.227 41 11.193 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.230 0.225 43 11.188 0.370 0.219 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.226 45 11.188 0.373 0.218 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.230 0.225 47 11.199 0.387 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.227 49 11.167 0.321 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 50 11.168 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 51 11.167 0.321 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 52 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.167 0.319 0.248 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.226 54 11.168 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 11.154 0.307 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 63 11.156 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.230 65 11.155 0.307 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 0.230 67 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 0.228 0.229 69 11.154 0.307 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 71 11.154 0.307 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 11.191 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 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 0.244 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 11.192 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.208 0.478 0.191 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.209 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 0.169 0.229 93 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 0.169 0.229 95 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 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.784 1.895 -0.051 1.702 1.847 1.663 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.779 1.885 -0.046 1.700 1.855 1.650 -0.082 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.791 1.857 -0.040 1.751 1.816 1.683 -0.097 -0.116 -0.091 0.006 0.004 0.008 0.006 0.006 10 6.771 1.897 -0.053 1.704 1.861 1.625 -0.083 -0.135 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.781 1.894 -0.050 1.698 1.851 1.661 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.782 1.885 -0.047 1.703 1.852 1.653 -0.082 -0.137 -0.077 0.007 0.006 0.007 0.007 0.006 14 6.824 1.872 -0.052 1.736 1.730 1.816 -0.097 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.726 1.751 1.787 -0.096 -0.103 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.813 1.870 -0.049 1.727 1.746 1.791 -0.094 -0.102 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.802 1.870 -0.048 1.728 1.756 1.767 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.825 1.872 -0.052 1.736 1.731 1.817 -0.097 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.804 1.870 -0.048 1.728 1.756 1.769 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.811 1.862 -0.045 1.768 1.747 1.759 -0.105 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.794 1.862 -0.042 1.760 1.731 1.757 -0.102 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.807 1.861 -0.044 1.766 1.745 1.757 -0.104 -0.106 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.818 1.862 -0.045 1.773 1.735 1.775 -0.107 -0.102 -0.107 0.008 0.006 0.006 0.008 0.006 35 6.812 1.862 -0.045 1.769 1.747 1.758 -0.105 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.820 1.862 -0.045 1.773 1.738 1.775 -0.107 -0.102 -0.107 0.008 0.006 0.006 0.008 0.006 38 6.828 1.858 -0.044 1.762 1.763 1.772 -0.104 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.826 1.859 -0.044 1.762 1.759 1.772 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.827 1.858 -0.044 1.762 1.762 1.771 -0.104 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.827 1.859 -0.045 1.762 1.760 1.774 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 46 6.831 1.858 -0.045 1.762 1.766 1.772 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.825 1.859 -0.044 1.761 1.759 1.773 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 55 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.831 1.857 -0.044 1.767 1.756 1.780 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.834 1.857 -0.045 1.768 1.758 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.843 1.859 -0.047 1.768 1.781 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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -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 6.843 1.859 -0.047 1.768 1.781 1.773 -0.106 -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 -0.106 -0.111 -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 1.720 1.813 -0.107 -0.100 -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 1.764 1.721 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 1.764 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 1.817 -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 1.876 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 -0.038 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 -0.038 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 1.876 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 2.549 1.629 0.011 0.116 0.390 0.166 0.012 0.022 0.026 0.007 0.047 0.052 0.056 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 883 MB siesta: ============================== Begin CG move = 23 ============================== outcoor: Atomic coordinates (fractional): 1.00616117 0.66099182 0.37403338 1 1 Zn 0.50496694 0.66085136 0.37403557 1 2 Zn 1.01695364 0.32812925 0.37382178 1 3 Zn 0.46487330 0.32802881 0.37795360 1 4 Zn 1.00559029 0.99472927 0.37405014 1 5 Zn 0.50591371 0.99497763 0.37396868 1 6 Zn 0.68416038 0.65889905 0.38851982 2 7 O 0.18613658 0.66001976 0.38593539 2 8 O 0.66843340 0.32966038 0.38494689 2 9 O 0.20014816 0.32687672 0.38485302 2 10 O 0.68609681 1.00094538 0.38781415 2 11 O 0.18529023 0.99437196 0.38619407 2 12 O 0.23599394 0.15436683 0.35174196 1 13 Zn 0.43244390 0.15809469 0.34644579 2 14 O 0.73594071 0.82870215 0.35657051 1 15 Zn 0.92864233 0.82761971 0.34953091 2 16 O 0.23578047 0.82772308 0.35353699 1 17 Zn 0.43069006 0.82856744 0.34905339 2 18 O 0.73540614 0.50404123 0.35085230 1 19 Zn 0.92889743 0.49164537 0.35058108 2 20 O 0.23604008 0.49782332 0.35165037 1 21 Zn 0.43223465 0.49729559 0.34636889 2 22 O 0.73586380 0.15865942 0.35047058 1 23 Zn 0.92971218 0.16450106 0.35045772 2 24 O 0.49472550 0.16130709 0.28249002 1 25 Zn 0.99445007 0.82796778 0.28392555 1 26 Zn 0.49504445 0.82794526 0.28388532 1 27 Zn 0.99423981 0.49460599 0.28391708 1 28 Zn 0.49487770 0.49449782 0.28250007 1 29 Zn 0.99425094 0.16142929 0.28385781 1 30 Zn 0.18586360 0.16105259 0.28613602 2 31 O 0.68762158 0.82813282 0.28863256 2 32 O 0.18660716 0.82797613 0.28711390 2 33 O 0.68746297 0.49489003 0.28639628 2 34 O 0.18571587 0.49481244 0.28611152 2 35 O 0.68718553 0.16176166 0.28609598 2 36 O 0.24260057 0.99391440 0.25184191 1 37 Zn 0.43476391 0.99348204 0.25152393 2 38 O 0.74293705 0.66302025 0.25185016 1 39 Zn 0.93461629 0.66088077 0.25199261 2 40 O 0.24261881 0.66208917 0.25186125 1 41 Zn 0.43477368 0.66228962 0.25153631 2 42 O 0.74360397 0.32830375 0.25195520 1 43 Zn 0.93515626 0.32801254 0.25202403 2 44 O 0.24187107 0.32802813 0.25177455 1 45 Zn 0.43369020 0.32793128 0.25119423 2 46 O 0.74287047 0.99308548 0.25185063 1 47 Zn 0.93457938 0.99493432 0.25200289 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 0.65311023 0.32731549 0.44382037 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 0.5398 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 -92230.5918 -92230.6320 -92230.6412 0.0208 -3.5237 Dipole moment in unit cell = 0.0000 0.0000 2.5293 D Electric field for dipole correction = -0.000000 -0.000000 -0.001219 Ry/Bohr/e siesta: 2 -92230.7051 -92230.5669 -92230.5762 0.0713 -3.7235 Dipole moment in unit cell = 0.0000 0.0000 0.7622 D Electric field for dipole correction = -0.000000 -0.000000 -0.000367 Ry/Bohr/e siesta: 3 -92230.5897 -92230.6263 -92230.6446 0.0182 -3.5359 Dipole moment in unit cell = 0.0000 0.0000 0.7040 D Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e siesta: 4 -92230.5898 -92230.6273 -92230.6369 0.0186 -3.5323 Dipole moment in unit cell = 0.0000 0.0000 0.7929 D Electric field for dipole correction = -0.000000 -0.000000 -0.000382 Ry/Bohr/e siesta: 5 -92230.5893 -92230.6056 -92230.6151 0.0085 -3.5349 Dipole moment in unit cell = 0.0000 0.0000 0.7349 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 6 -92230.5894 -92230.6030 -92230.6123 0.0072 -3.5309 Dipole moment in unit cell = 0.0000 0.0000 0.6642 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 7 -92230.5894 -92230.5929 -92230.6021 0.0040 -3.5252 Dipole moment in unit cell = 0.0000 0.0000 0.7158 D Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e siesta: 8 -92230.5890 -92230.5911 -92230.6003 0.0014 -3.5279 Dipole moment in unit cell = 0.0000 0.0000 0.7155 D Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e siesta: 9 -92230.5889 -92230.5889 -92230.5982 0.0007 -3.5296 Dipole moment in unit cell = 0.0000 0.0000 0.7162 D Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e siesta: 10 -92230.5889 -92230.5886 -92230.5979 0.0005 -3.5298 Dipole moment in unit cell = 0.0000 0.0000 0.7104 D Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e siesta: E_KS(eV) = -92230.5888 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.480744 -4.238126 -1.677541 ---------------------------------------- Max 1.383944 Res 0.347738 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.256379 constrained Stress-tensor-Voigt (kbar): -25.14 -34.15 -18.54 -0.05 -0.38 1.14 (Free)E + p*V (eV/cell) -92181.3670 Target enthalpy (eV/cell) -92230.5981 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 0.467 0.213 1.978 1.982 1.971 1.980 1.971 0.007 0.003 0.002 0.002 0.008 0.234 0.180 0.227 2 11.218 0.459 0.217 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.222 3 11.254 0.491 0.212 1.977 1.982 1.972 1.979 1.971 0.007 0.003 0.002 0.003 0.008 0.236 0.180 0.229 4 11.298 0.527 0.213 1.981 1.969 1.971 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.236 0.210 0.208 5 11.221 0.465 0.213 1.978 1.981 1.971 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.179 0.226 6 11.219 0.460 0.217 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.223 13 11.211 0.343 0.247 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.221 15 11.221 0.385 0.220 1.983 1.975 1.978 1.983 1.972 0.003 0.006 0.007 0.004 0.005 0.238 0.241 0.222 17 11.208 0.362 0.230 1.983 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.241 0.242 0.220 19 11.195 0.373 0.227 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.005 0.005 0.221 0.238 0.222 21 11.211 0.341 0.248 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.246 0.244 0.222 23 11.191 0.372 0.225 1.983 1.975 1.974 1.980 1.975 0.003 0.007 0.007 0.005 0.005 0.221 0.237 0.222 25 11.179 0.346 0.237 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.225 26 11.199 0.368 0.225 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.005 0.007 0.236 0.226 0.230 27 11.200 0.366 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.227 0.230 28 11.202 0.369 0.226 1.981 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.231 29 11.180 0.347 0.237 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.225 30 11.202 0.369 0.226 1.981 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.231 37 11.193 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.225 39 11.201 0.388 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.227 41 11.193 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.225 43 11.188 0.370 0.219 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.226 45 11.188 0.372 0.218 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.230 0.225 47 11.200 0.388 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.227 49 11.167 0.321 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.225 50 11.169 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 51 11.167 0.321 0.247 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 52 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.167 0.318 0.248 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.226 54 11.169 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 11.155 0.307 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 63 11.156 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.229 0.230 65 11.155 0.307 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 0.230 67 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 0.228 0.229 69 11.155 0.307 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 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 11.192 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 11.209 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 0.169 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 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 0.169 0.229 95 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 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.784 1.895 -0.051 1.703 1.846 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.779 1.885 -0.046 1.701 1.855 1.650 -0.083 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.786 1.856 -0.039 1.750 1.810 1.682 -0.096 -0.114 -0.091 0.006 0.004 0.008 0.005 0.006 10 6.771 1.897 -0.053 1.705 1.860 1.625 -0.083 -0.135 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.782 1.894 -0.050 1.699 1.851 1.660 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.781 1.885 -0.047 1.703 1.852 1.652 -0.083 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.822 1.872 -0.051 1.736 1.730 1.814 -0.097 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.726 1.753 1.786 -0.095 -0.103 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.813 1.870 -0.049 1.727 1.747 1.790 -0.095 -0.102 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.802 1.870 -0.048 1.728 1.756 1.767 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.823 1.872 -0.052 1.735 1.730 1.815 -0.097 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.804 1.870 -0.048 1.728 1.756 1.769 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.812 1.862 -0.045 1.769 1.747 1.759 -0.105 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.794 1.862 -0.042 1.760 1.732 1.756 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.807 1.861 -0.044 1.766 1.746 1.756 -0.104 -0.106 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.818 1.861 -0.045 1.774 1.735 1.775 -0.107 -0.102 -0.107 0.008 0.006 0.006 0.008 0.006 35 6.813 1.862 -0.045 1.769 1.748 1.759 -0.105 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.820 1.862 -0.045 1.774 1.738 1.775 -0.107 -0.102 -0.107 0.008 0.006 0.006 0.008 0.006 38 6.829 1.858 -0.045 1.762 1.764 1.772 -0.104 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.826 1.859 -0.044 1.762 1.760 1.773 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.829 1.858 -0.045 1.762 1.764 1.772 -0.104 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.762 1.760 1.775 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.833 1.858 -0.045 1.762 1.768 1.773 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.826 1.859 -0.044 1.761 1.760 1.773 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 55 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.044 1.767 1.756 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.834 1.857 -0.045 1.768 1.759 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.843 1.859 -0.047 1.768 1.781 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 1.780 1.774 -0.105 -0.111 -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 -0.111 -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 6.843 1.859 -0.047 1.768 1.781 1.773 -0.106 -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 -0.106 -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 1.762 1.720 1.813 -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 1.815 -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 1.817 -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 1.876 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 1.875 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 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 -0.038 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 1.876 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 2.553 1.633 0.011 0.116 0.390 0.166 0.012 0.023 0.026 0.007 0.046 0.052 0.056 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 9. Mean atomic displacement = 0.0163 * Maximum dynamic memory allocated = 884 MB siesta: ============================== Begin CG move = 24 ============================== outcoor: Atomic coordinates (fractional): 1.00577398 0.66159699 0.37400762 1 1 Zn 0.50526255 0.66219475 0.37399138 1 2 Zn 1.01774979 0.32828167 0.37378945 1 3 Zn 0.46450017 0.32784376 0.37801603 1 4 Zn 1.00506447 0.99473339 0.37401431 1 5 Zn 0.50608528 0.99408062 0.37407255 1 6 Zn 0.68528843 0.65830410 0.38865482 2 7 O 0.18544656 0.66079990 0.38620028 2 8 O 0.66894620 0.32942221 0.38496794 2 9 O 0.20032073 0.32667194 0.38491176 2 10 O 0.68584082 1.00201866 0.38790462 2 11 O 0.18461687 0.99338028 0.38674584 2 12 O 0.23652628 0.15325651 0.35238094 1 13 Zn 0.43201625 0.15844918 0.34710295 2 14 O 0.73523132 0.82910963 0.35613815 1 15 Zn 0.92914123 0.82798690 0.34932869 2 16 O 0.23614017 0.82765015 0.35330648 1 17 Zn 0.43182387 0.82816171 0.34921379 2 18 O 0.73603997 0.50351926 0.35138616 1 19 Zn 0.92939002 0.49178438 0.35039312 2 20 O 0.23617780 0.49812746 0.35239279 1 21 Zn 0.43187034 0.49777882 0.34704326 2 22 O 0.73615877 0.15921532 0.35068599 1 23 Zn 0.93016668 0.16487474 0.35017387 2 24 O 0.49402123 0.16176442 0.28324474 1 25 Zn 0.99390592 0.82824711 0.28385993 1 26 Zn 0.49435347 0.82824857 0.28370092 1 27 Zn 0.99376780 0.49503478 0.28378772 1 28 Zn 0.49409397 0.49452800 0.28321613 1 29 Zn 0.99390700 0.16150322 0.28371875 1 30 Zn 0.18568612 0.16132165 0.28631323 2 31 O 0.68744566 0.82837914 0.28887359 2 32 O 0.18617782 0.82833291 0.28709262 2 33 O 0.68709580 0.49536791 0.28649100 2 34 O 0.18552001 0.49508275 0.28624127 2 35 O 0.68688980 0.16183185 0.28615072 2 36 O 0.24252424 0.99425985 0.25186225 1 37 Zn 0.43504079 0.99426047 0.25176020 2 38 O 0.74245421 0.66361551 0.25198279 1 39 Zn 0.93470091 0.66162069 0.25208437 2 40 O 0.24249892 0.66214521 0.25187849 1 41 Zn 0.43505678 0.66216812 0.25176125 2 42 O 0.74346852 0.32852111 0.25146809 1 43 Zn 0.93498266 0.32836070 0.25204473 2 44 O 0.24151345 0.32822030 0.25181278 1 45 Zn 0.43430673 0.32826859 0.25162690 2 46 O 0.74238679 0.99300191 0.25201423 1 47 Zn 0.93471184 0.99487983 0.25208214 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 0.65469762 0.32726066 0.44416097 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 0.6702 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 -92230.6205 -92230.5341 -92230.5434 0.0288 -3.5209 Dipole moment in unit cell = 0.0000 0.0000 1.6919 D Electric field for dipole correction = -0.000000 -0.000000 -0.000815 Ry/Bohr/e siesta: 2 -92230.6797 -92230.5981 -92230.6071 0.0757 -3.6348 Dipole moment in unit cell = 0.0000 0.0000 0.9134 D Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e siesta: 3 -92230.6161 -92230.5555 -92230.5722 0.0208 -3.5364 Dipole moment in unit cell = 0.0000 0.0000 0.8911 D Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e siesta: 4 -92230.6158 -92230.5566 -92230.5663 0.0205 -3.5349 Dipole moment in unit cell = 0.0000 0.0000 0.6265 D Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e siesta: 5 -92230.6172 -92230.5955 -92230.6051 0.0059 -3.5212 Dipole moment in unit cell = 0.0000 0.0000 0.6310 D Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e siesta: 6 -92230.6160 -92230.5985 -92230.6078 0.0050 -3.5219 Dipole moment in unit cell = 0.0000 0.0000 0.7399 D Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e siesta: 7 -92230.6145 -92230.6082 -92230.6174 0.0023 -3.5292 Dipole moment in unit cell = 0.0000 0.0000 0.7080 D Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e siesta: 8 -92230.6140 -92230.6107 -92230.6198 0.0015 -3.5250 Dipole moment in unit cell = 0.0000 0.0000 0.7136 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 9 -92230.6139 -92230.6117 -92230.6209 0.0007 -3.5240 Dipole moment in unit cell = 0.0000 0.0000 0.7259 D Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e siesta: 10 -92230.6138 -92230.6125 -92230.6218 0.0005 -3.5254 Dipole moment in unit cell = 0.0000 0.0000 0.7173 D Electric field for dipole correction = -0.000000 -0.000000 -0.000346 Ry/Bohr/e siesta: 11 -92230.6139 -92230.6126 -92230.6219 0.0003 -3.5250 Dipole moment in unit cell = 0.0000 0.0000 0.7158 D Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e siesta: E_KS(eV) = -92230.6132 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.033410 -4.554680 -2.192664 ---------------------------------------- Max 1.384142 Res 0.347324 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.231008 constrained Stress-tensor-Voigt (kbar): -24.54 -34.55 -18.07 -0.07 -0.39 1.06 (Free)E + p*V (eV/cell) -92181.8130 Target enthalpy (eV/cell) -92230.6225 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 0.464 0.213 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 2 11.216 0.456 0.218 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.236 0.178 0.222 3 11.252 0.490 0.212 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.236 0.180 0.229 4 11.291 0.522 0.215 1.980 1.969 1.971 1.980 1.972 0.007 0.007 0.005 0.003 0.009 0.236 0.207 0.208 5 11.220 0.464 0.213 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.179 0.226 6 11.218 0.457 0.218 1.978 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.223 13 11.212 0.345 0.245 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.221 15 11.224 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.222 17 11.211 0.366 0.228 1.983 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.219 19 11.195 0.373 0.226 1.983 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.222 0.238 0.222 21 11.212 0.342 0.247 1.983 1.973 1.977 1.983 1.972 0.002 0.006 0.007 0.003 0.005 0.246 0.245 0.221 23 11.191 0.371 0.225 1.983 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.221 0.238 0.222 25 11.180 0.347 0.237 1.980 1.974 1.976 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 26 11.194 0.360 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.199 0.365 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 0.230 28 11.200 0.367 0.227 1.981 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.231 29 11.181 0.348 0.236 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.200 0.366 0.227 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.231 37 11.196 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.203 0.391 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.226 41 11.195 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.225 43 11.189 0.373 0.218 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.192 0.379 0.215 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.230 0.225 47 11.202 0.391 0.209 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 49 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.169 0.326 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 0.226 51 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.168 0.322 0.246 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 54 11.169 0.326 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 0.226 61 11.155 0.307 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 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 0.229 0.229 0.230 65 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 0.228 0.230 67 11.155 0.307 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 0.308 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 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 11.192 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 11.209 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 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 6.782 1.896 -0.051 1.701 1.846 1.663 -0.084 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.779 1.885 -0.046 1.701 1.854 1.650 -0.083 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.784 1.854 -0.038 1.750 1.806 1.683 -0.096 -0.112 -0.091 0.006 0.004 0.008 0.005 0.006 10 6.775 1.896 -0.053 1.705 1.864 1.627 -0.083 -0.136 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.782 1.894 -0.051 1.700 1.850 1.660 -0.085 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.779 1.886 -0.047 1.704 1.848 1.652 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.826 1.872 -0.052 1.736 1.733 1.815 -0.097 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.814 1.871 -0.050 1.726 1.752 1.789 -0.095 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.817 1.871 -0.050 1.727 1.749 1.794 -0.094 -0.103 -0.113 0.009 0.007 0.005 0.008 0.007 20 6.803 1.870 -0.048 1.729 1.756 1.767 -0.095 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.824 1.872 -0.052 1.735 1.733 1.815 -0.097 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.804 1.870 -0.048 1.729 1.755 1.769 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.767 1.746 1.758 -0.104 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.862 -0.042 1.763 1.729 1.760 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.807 1.861 -0.044 1.766 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.814 1.861 -0.044 1.771 1.734 1.772 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.809 1.862 -0.044 1.767 1.746 1.758 -0.104 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.817 1.861 -0.045 1.773 1.736 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.828 1.858 -0.045 1.761 1.763 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.827 1.858 -0.045 1.761 1.760 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.827 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.761 1.775 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.858 -0.045 1.760 1.764 1.774 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.827 1.858 -0.045 1.761 1.760 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.831 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.857 -0.045 1.769 1.757 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.834 1.857 -0.045 1.768 1.758 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.831 1.857 -0.045 1.767 1.755 1.781 -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 1.781 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 1.780 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 6.843 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 72 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 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 1.762 1.720 1.813 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 1.876 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 2.556 1.641 0.010 0.115 0.390 0.164 0.011 0.024 0.025 0.007 0.046 0.052 0.056 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 886 MB siesta: ============================== Begin CG move = 25 ============================== outcoor: Atomic coordinates (fractional): 1.00584491 0.66148613 0.37401234 1 1 Zn 0.50520840 0.66194867 0.37399948 1 2 Zn 1.01760395 0.32825375 0.37379538 1 3 Zn 0.46456852 0.32787766 0.37800460 1 4 Zn 1.00516079 0.99473263 0.37402087 1 5 Zn 0.50605385 0.99424493 0.37405352 1 6 Zn 0.68508180 0.65841308 0.38863009 2 7 O 0.18557296 0.66065699 0.38615176 2 8 O 0.66885227 0.32946584 0.38496408 2 9 O 0.20028912 0.32670945 0.38490100 2 10 O 0.68588771 1.00182206 0.38788805 2 11 O 0.18474021 0.99356193 0.38664477 2 12 O 0.23642877 0.15345990 0.35226389 1 13 Zn 0.43209459 0.15838424 0.34698257 2 14 O 0.73536127 0.82903499 0.35621735 1 15 Zn 0.92904984 0.82791964 0.34936573 2 16 O 0.23607428 0.82766351 0.35334870 1 17 Zn 0.43161618 0.82823603 0.34918441 2 18 O 0.73592387 0.50361487 0.35128837 1 19 Zn 0.92929978 0.49175891 0.35042755 2 20 O 0.23615257 0.49807175 0.35225679 1 21 Zn 0.43193708 0.49769030 0.34691973 2 22 O 0.73610474 0.15911349 0.35064653 1 23 Zn 0.93008343 0.16480629 0.35022586 2 24 O 0.49415023 0.16168065 0.28310649 1 25 Zn 0.99400559 0.82819594 0.28387195 1 26 Zn 0.49448004 0.82819301 0.28373470 1 27 Zn 0.99385426 0.49495623 0.28381141 1 28 Zn 0.49423753 0.49452247 0.28308497 1 29 Zn 0.99397001 0.16148968 0.28374422 1 30 Zn 0.18571863 0.16127236 0.28628077 2 31 O 0.68747788 0.82833402 0.28882944 2 32 O 0.18625647 0.82826755 0.28709652 2 33 O 0.68716306 0.49528037 0.28647365 2 34 O 0.18555588 0.49503324 0.28621750 2 35 O 0.68694397 0.16181899 0.28614069 2 36 O 0.24253822 0.99419657 0.25185852 1 37 Zn 0.43499007 0.99411788 0.25171692 2 38 O 0.74254265 0.66350647 0.25195849 1 39 Zn 0.93468541 0.66148515 0.25206756 2 40 O 0.24252088 0.66213494 0.25187533 1 41 Zn 0.43500492 0.66219038 0.25172004 2 42 O 0.74349333 0.32848130 0.25155732 1 43 Zn 0.93501446 0.32829693 0.25204094 2 44 O 0.24157895 0.32818510 0.25180578 1 45 Zn 0.43419380 0.32820680 0.25154764 2 46 O 0.74247539 0.99301722 0.25198426 1 47 Zn 0.93468758 0.99488981 0.25206762 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 0.65440685 0.32727070 0.44409858 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 0.7276 D Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6152 -92230.6277 -92230.6370 0.0031 -3.5269 Dipole moment in unit cell = 0.0000 0.0000 0.4581 D Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e siesta: 2 -92230.6201 -92230.6147 -92230.6240 0.0171 -3.5149 Dipole moment in unit cell = 0.0000 0.0000 0.6944 D Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e siesta: 3 -92230.6152 -92230.6260 -92230.6349 0.0023 -3.5250 Dipole moment in unit cell = 0.0000 0.0000 0.6988 D Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e siesta: 4 -92230.6152 -92230.6247 -92230.6339 0.0019 -3.5252 Dipole moment in unit cell = 0.0000 0.0000 0.7250 D Electric field for dipole correction = -0.000000 -0.000000 -0.000349 Ry/Bohr/e siesta: 5 -92230.6151 -92230.6190 -92230.6282 0.0009 -3.5263 Dipole moment in unit cell = 0.0000 0.0000 0.7148 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 6 -92230.6150 -92230.6160 -92230.6253 0.0005 -3.5252 Dipole moment in unit cell = 0.0000 0.0000 0.7108 D Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e siesta: 7 -92230.6151 -92230.6160 -92230.6252 0.0004 -3.5250 Dipole moment in unit cell = 0.0000 0.0000 0.7144 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: E_KS(eV) = -92230.6151 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.905782 -4.512072 -2.086616 ---------------------------------------- Max 1.384104 Res 0.346225 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.175594 constrained Stress-tensor-Voigt (kbar): -24.68 -34.48 -18.15 -0.06 -0.38 1.07 (Free)E + p*V (eV/cell) -92181.7279 Target enthalpy (eV/cell) -92230.6243 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 0.465 0.213 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 2 11.216 0.457 0.218 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.236 0.178 0.222 3 11.253 0.490 0.212 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.236 0.180 0.229 4 11.292 0.522 0.214 1.981 1.969 1.971 1.980 1.972 0.007 0.007 0.005 0.003 0.009 0.236 0.207 0.208 5 11.220 0.464 0.213 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.179 0.226 6 11.218 0.458 0.218 1.979 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.223 13 11.212 0.345 0.245 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.221 15 11.224 0.388 0.219 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.222 17 11.211 0.365 0.229 1.983 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.219 19 11.195 0.373 0.226 1.983 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.221 0.238 0.222 21 11.211 0.342 0.247 1.983 1.973 1.977 1.983 1.972 0.002 0.006 0.007 0.003 0.005 0.246 0.244 0.221 23 11.191 0.371 0.225 1.983 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.221 0.238 0.222 25 11.179 0.347 0.237 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 26 11.195 0.362 0.228 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.199 0.365 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 0.230 28 11.201 0.368 0.227 1.981 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.231 29 11.181 0.348 0.236 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.200 0.367 0.227 1.981 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.231 37 11.196 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.203 0.391 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.226 41 11.195 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.225 43 11.189 0.373 0.218 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.226 45 11.192 0.377 0.216 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.390 0.209 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 49 11.168 0.323 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.169 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 51 11.168 0.323 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.168 0.321 0.247 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.225 54 11.169 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 11.155 0.307 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 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 0.229 0.229 0.230 65 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 0.228 0.230 67 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 0.228 0.229 69 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 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 11.192 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 11.209 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 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 11.208 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.783 1.895 -0.051 1.701 1.846 1.662 -0.084 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.779 1.885 -0.046 1.701 1.854 1.650 -0.083 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.785 1.854 -0.039 1.750 1.807 1.683 -0.096 -0.113 -0.091 0.006 0.004 0.008 0.005 0.006 10 6.774 1.896 -0.053 1.705 1.863 1.627 -0.083 -0.135 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.782 1.894 -0.051 1.700 1.850 1.660 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.780 1.886 -0.047 1.704 1.849 1.652 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.825 1.872 -0.052 1.736 1.733 1.815 -0.097 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.726 1.752 1.789 -0.095 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.816 1.871 -0.050 1.727 1.749 1.793 -0.094 -0.102 -0.113 0.009 0.007 0.005 0.008 0.007 20 6.803 1.870 -0.048 1.729 1.756 1.767 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.824 1.872 -0.052 1.735 1.732 1.815 -0.097 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.804 1.870 -0.048 1.729 1.755 1.769 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.810 1.862 -0.044 1.767 1.746 1.758 -0.104 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.862 -0.042 1.762 1.730 1.759 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.807 1.861 -0.044 1.766 1.744 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.814 1.861 -0.044 1.772 1.734 1.772 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.810 1.862 -0.044 1.767 1.747 1.758 -0.104 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.818 1.861 -0.045 1.773 1.736 1.773 -0.106 -0.102 -0.107 0.008 0.006 0.006 0.008 0.006 38 6.828 1.858 -0.045 1.761 1.763 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.827 1.858 -0.045 1.761 1.760 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.828 1.858 -0.045 1.761 1.763 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.761 1.775 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.858 -0.045 1.761 1.765 1.774 -0.103 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.827 1.858 -0.045 1.761 1.760 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.831 1.857 -0.045 1.768 1.755 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.857 -0.045 1.769 1.757 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.834 1.857 -0.045 1.768 1.758 1.780 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.831 1.857 -0.045 1.768 1.755 1.781 -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 1.781 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 1.780 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 6.843 1.859 -0.047 1.767 1.781 1.773 -0.106 -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 -0.106 -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 1.762 1.720 1.813 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 1.876 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 2.556 1.640 0.010 0.115 0.390 0.165 0.012 0.024 0.025 0.007 0.046 0.052 0.056 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 10. Mean atomic displacement = 0.0133 * Maximum dynamic memory allocated = 886 MB siesta: ============================== Begin CG move = 26 ============================== outcoor: Atomic coordinates (fractional): 1.00558000 0.66174131 0.37392861 1 1 Zn 0.50639550 0.66204046 0.37416737 1 2 Zn 1.01785169 0.32825105 0.37358949 1 3 Zn 0.46472741 0.32831920 0.37827780 1 4 Zn 1.00519879 0.99478453 0.37394277 1 5 Zn 0.50651580 0.99430351 0.37421820 1 6 Zn 0.68477452 0.65909354 0.38878329 2 7 O 0.18485243 0.66158189 0.38643733 2 8 O 0.66928042 0.32949436 0.38513297 2 9 O 0.20010482 0.32620250 0.38504255 2 10 O 0.68541043 1.00200271 0.38788648 2 11 O 0.18399533 0.99219582 0.38715103 2 12 O 0.23620325 0.15236605 0.35231746 1 13 Zn 0.43146896 0.15777249 0.34772873 2 14 O 0.73551543 0.82915864 0.35582590 1 15 Zn 0.92875165 0.82815811 0.34925153 2 16 O 0.23618265 0.82776403 0.35303446 1 17 Zn 0.43158140 0.82828371 0.34918166 2 18 O 0.73632861 0.50323751 0.35178414 1 19 Zn 0.93007028 0.49153678 0.35024071 2 20 O 0.23594515 0.49865981 0.35233319 1 21 Zn 0.43152130 0.49838566 0.34775547 2 22 O 0.73621385 0.15978140 0.35077679 1 23 Zn 0.93064409 0.16531670 0.34995135 2 24 O 0.49451297 0.16208348 0.28302353 1 25 Zn 0.99417610 0.82824605 0.28368715 1 26 Zn 0.49468129 0.82823621 0.28342356 1 27 Zn 0.99391625 0.49506125 0.28367508 1 28 Zn 0.49441773 0.49457882 0.28304271 1 29 Zn 0.99416544 0.16159452 0.28356840 1 30 Zn 0.18549464 0.16124023 0.28653637 2 31 O 0.68674194 0.82847377 0.28886816 2 32 O 0.18589272 0.82850608 0.28691853 2 33 O 0.68678316 0.49514034 0.28662049 2 34 O 0.18529685 0.49536568 0.28646400 2 35 O 0.68655747 0.16232686 0.28621994 2 36 O 0.24265802 0.99475812 0.25181502 1 37 Zn 0.43535575 0.99480961 0.25193965 2 38 O 0.74233183 0.66350394 0.25197773 1 39 Zn 0.93476755 0.66200088 0.25209708 2 40 O 0.24266455 0.66188295 0.25185869 1 41 Zn 0.43535495 0.66200875 0.25194810 2 42 O 0.74341789 0.32867774 0.25146240 1 43 Zn 0.93524059 0.32849173 0.25203972 2 44 O 0.24164506 0.32824924 0.25191562 1 45 Zn 0.43478532 0.32834473 0.25189215 2 46 O 0.74235137 0.99329553 0.25196061 1 47 Zn 0.93473195 0.99489988 0.25208512 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 0.65589904 0.32712701 0.44440181 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 0.1461 D Electric field for dipole correction = -0.000000 -0.000000 -0.000070 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6509 -92230.5718 -92230.5811 0.0323 -3.5227 Dipole moment in unit cell = 0.0000 0.0000 7.3575 D Electric field for dipole correction = -0.000000 -0.000000 -0.003546 Ry/Bohr/e siesta: 2 -92233.2852 -92230.3673 -92230.3760 0.6266 -3.7249 Dipole moment in unit cell = 0.0000 0.0000 0.5635 D Electric field for dipole correction = -0.000000 -0.000000 -0.000272 Ry/Bohr/e siesta: 3 -92230.6341 -92230.5736 -92230.6222 0.0193 -3.5285 Dipole moment in unit cell = 0.0000 0.0000 0.7405 D Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e siesta: 4 -92230.6319 -92230.5743 -92230.5832 0.0185 -3.5348 Dipole moment in unit cell = 0.0000 0.0000 0.7307 D Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e siesta: 5 -92230.6314 -92230.5761 -92230.5852 0.0179 -3.5333 Dipole moment in unit cell = 0.0000 0.0000 0.6381 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 6 -92230.6299 -92230.5996 -92230.6087 0.0087 -3.5136 Dipole moment in unit cell = 0.0000 0.0000 0.7686 D Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e siesta: 7 -92230.6290 -92230.6126 -92230.6219 0.0062 -3.5269 Dipole moment in unit cell = 0.0000 0.0000 0.6787 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: 8 -92230.6289 -92230.6171 -92230.6264 0.0028 -3.5247 Dipole moment in unit cell = 0.0000 0.0000 0.6705 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 9 -92230.6287 -92230.6200 -92230.6290 0.0016 -3.5244 Dipole moment in unit cell = 0.0000 0.0000 0.6711 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 10 -92230.6284 -92230.6244 -92230.6334 0.0008 -3.5239 Dipole moment in unit cell = 0.0000 0.0000 0.6700 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 11 -92230.6284 -92230.6261 -92230.6353 0.0004 -3.5233 Dipole moment in unit cell = 0.0000 0.0000 0.6725 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: E_KS(eV) = -92230.6262 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.604323 -4.699283 -1.534217 ---------------------------------------- Max 1.383762 Res 0.346478 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.198966 constrained Stress-tensor-Voigt (kbar): -25.28 -34.34 -17.54 -0.07 -0.38 0.61 (Free)E + p*V (eV/cell) -92181.8288 Target enthalpy (eV/cell) -92230.6353 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 0.464 0.214 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.181 0.227 2 11.213 0.452 0.220 1.978 1.980 1.973 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.180 0.222 3 11.251 0.486 0.214 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.236 0.181 0.229 4 11.287 0.521 0.214 1.980 1.969 1.971 1.980 1.972 0.007 0.007 0.004 0.003 0.009 0.236 0.205 0.208 5 11.221 0.463 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.215 0.453 0.220 1.978 1.980 1.973 1.978 1.971 0.007 0.004 0.002 0.003 0.008 0.236 0.180 0.223 13 11.214 0.348 0.244 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.222 15 11.222 0.386 0.219 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.241 0.222 17 11.213 0.367 0.228 1.983 1.974 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.220 19 11.198 0.377 0.224 1.983 1.974 1.975 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.222 0.238 0.222 21 11.214 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.246 0.244 0.222 23 11.192 0.374 0.224 1.983 1.975 1.974 1.980 1.975 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.222 25 11.179 0.347 0.237 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.193 0.357 0.231 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.196 0.361 0.230 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 11.198 0.364 0.228 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 29 11.182 0.350 0.235 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.197 0.363 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.205 0.395 0.207 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.196 0.384 0.212 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.225 43 11.190 0.374 0.217 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.196 0.384 0.213 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.203 0.393 0.208 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 49 11.170 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.169 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 51 11.170 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 53 11.169 0.324 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 54 11.169 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 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 0.228 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 0.229 0.230 65 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 0.228 0.229 67 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 69 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 0.228 0.229 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 0.191 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 11.209 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.784 1.895 -0.051 1.703 1.846 1.663 -0.085 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.777 1.886 -0.046 1.703 1.850 1.649 -0.083 -0.137 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.854 -0.039 1.750 1.806 1.685 -0.096 -0.112 -0.092 0.006 0.004 0.008 0.005 0.006 10 6.773 1.897 -0.052 1.704 1.863 1.626 -0.084 -0.136 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.783 1.894 -0.050 1.701 1.850 1.661 -0.086 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.047 1.706 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.822 1.872 -0.051 1.733 1.734 1.813 -0.096 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.814 1.870 -0.050 1.726 1.754 1.788 -0.095 -0.104 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.814 1.870 -0.049 1.728 1.748 1.790 -0.094 -0.102 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.804 1.870 -0.048 1.729 1.757 1.768 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.823 1.872 -0.052 1.732 1.734 1.813 -0.096 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.804 1.870 -0.048 1.729 1.756 1.770 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.810 1.862 -0.044 1.768 1.745 1.759 -0.105 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.798 1.862 -0.042 1.764 1.730 1.760 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.807 1.861 -0.044 1.767 1.745 1.757 -0.104 -0.106 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.861 -0.044 1.771 1.734 1.769 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.810 1.862 -0.045 1.768 1.746 1.758 -0.104 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.817 1.862 -0.045 1.773 1.737 1.772 -0.107 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.828 1.858 -0.045 1.760 1.764 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.827 1.858 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.829 1.859 -0.045 1.760 1.764 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.831 1.859 -0.045 1.759 1.765 1.776 -0.102 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.827 1.858 -0.045 1.761 1.761 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.831 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.857 -0.045 1.769 1.757 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.833 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 6.831 1.857 -0.045 1.768 1.755 1.781 -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 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 1.773 -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 -0.106 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.553 1.645 0.010 0.114 0.388 0.161 0.011 0.024 0.024 0.007 0.046 0.052 0.055 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 888 MB siesta: ============================== Begin CG move = 27 ============================== outcoor: Atomic coordinates (fractional): 1.00562956 0.66169357 0.37394427 1 1 Zn 0.50617340 0.66202329 0.37413596 1 2 Zn 1.01780534 0.32825156 0.37362801 1 3 Zn 0.46469768 0.32823659 0.37822669 1 4 Zn 1.00519168 0.99477482 0.37395738 1 5 Zn 0.50642937 0.99429255 0.37418739 1 6 Zn 0.68483201 0.65896623 0.38875463 2 7 O 0.18498724 0.66140885 0.38638390 2 8 O 0.66920031 0.32948903 0.38510137 2 9 O 0.20013930 0.32629734 0.38501607 2 10 O 0.68549973 1.00196891 0.38788678 2 11 O 0.18413469 0.99245141 0.38705631 2 12 O 0.23624544 0.15257071 0.35230744 1 13 Zn 0.43158601 0.15788695 0.34758913 2 14 O 0.73548658 0.82913550 0.35589914 1 15 Zn 0.92880744 0.82811349 0.34927290 2 16 O 0.23616238 0.82774523 0.35309325 1 17 Zn 0.43158791 0.82827479 0.34918217 2 18 O 0.73625289 0.50330812 0.35169138 1 19 Zn 0.92992612 0.49157834 0.35027567 2 20 O 0.23598395 0.49854979 0.35231890 1 21 Zn 0.43159909 0.49825556 0.34759911 2 22 O 0.73619344 0.15965644 0.35075242 1 23 Zn 0.93053919 0.16522121 0.35000271 2 24 O 0.49444511 0.16200811 0.28303905 1 25 Zn 0.99414420 0.82823668 0.28372173 1 26 Zn 0.49464364 0.82822813 0.28348177 1 27 Zn 0.99390466 0.49504160 0.28370059 1 28 Zn 0.49438402 0.49456828 0.28305062 1 29 Zn 0.99412888 0.16157490 0.28360129 1 30 Zn 0.18553655 0.16124624 0.28648855 2 31 O 0.68687963 0.82844763 0.28886092 2 32 O 0.18596077 0.82846146 0.28695183 2 33 O 0.68685424 0.49516654 0.28659302 2 34 O 0.18534531 0.49530348 0.28641789 2 35 O 0.68662978 0.16223184 0.28620511 2 36 O 0.24263561 0.99465306 0.25182315 1 37 Zn 0.43528734 0.99468019 0.25189798 2 38 O 0.74237127 0.66350441 0.25197413 1 39 Zn 0.93475218 0.66190439 0.25209155 2 40 O 0.24263767 0.66193009 0.25186180 1 41 Zn 0.43528946 0.66204273 0.25190544 2 42 O 0.74343201 0.32864098 0.25148016 1 43 Zn 0.93519828 0.32845528 0.25203995 2 44 O 0.24163270 0.32823724 0.25189507 1 45 Zn 0.43467465 0.32831893 0.25182770 2 46 O 0.74237458 0.99324346 0.25196503 1 47 Zn 0.93472365 0.99489799 0.25208185 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 0.65561986 0.32715389 0.44434508 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 0.7827 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6297 -92230.6357 -92230.6449 0.0259 -3.5271 Dipole moment in unit cell = -0.0000 -0.0000 -0.6396 D Electric field for dipole correction = 0.000000 0.000000 0.000308 Ry/Bohr/e siesta: 2 -92230.7190 -92230.6214 -92230.6308 0.0552 -3.5349 Dipole moment in unit cell = 0.0000 0.0000 0.6417 D Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e siesta: 3 -92230.6296 -92230.6352 -92230.6438 0.0230 -3.5208 Dipole moment in unit cell = 0.0000 0.0000 0.6429 D Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e siesta: 4 -92230.6296 -92230.6351 -92230.6442 0.0227 -3.5209 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: 5 -92230.6297 -92230.6293 -92230.6384 0.0023 -3.5285 Dipole moment in unit cell = 0.0000 0.0000 0.7326 D Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e siesta: 6 -92230.6293 -92230.6289 -92230.6379 0.0029 -3.5270 Dipole moment in unit cell = 0.0000 0.0000 0.6714 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: 7 -92230.6293 -92230.6289 -92230.6382 0.0005 -3.5235 Dipole moment in unit cell = 0.0000 0.0000 0.6756 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: E_KS(eV) = -92230.6290 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.646609 -4.673808 -1.646978 ---------------------------------------- Max 1.384216 Res 0.345813 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.148023 constrained Stress-tensor-Voigt (kbar): -25.19 -34.37 -17.64 -0.06 -0.39 0.69 (Free)E + p*V (eV/cell) -92181.8115 Target enthalpy (eV/cell) -92230.6381 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 0.464 0.214 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.181 0.226 2 11.214 0.453 0.220 1.979 1.980 1.973 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.222 3 11.251 0.486 0.214 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.236 0.181 0.229 4 11.288 0.521 0.214 1.980 1.969 1.971 1.980 1.972 0.007 0.007 0.004 0.003 0.009 0.236 0.205 0.208 5 11.221 0.463 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.215 0.454 0.219 1.978 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.180 0.223 13 11.213 0.347 0.244 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.221 15 11.223 0.387 0.219 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.241 0.222 17 11.212 0.366 0.228 1.983 1.974 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.220 19 11.197 0.377 0.225 1.983 1.974 1.975 1.980 1.974 0.003 0.006 0.007 0.005 0.005 0.222 0.238 0.222 21 11.213 0.345 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.246 0.244 0.221 23 11.192 0.373 0.224 1.983 1.975 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.222 25 11.180 0.347 0.237 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.193 0.358 0.230 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.197 0.362 0.230 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 11.199 0.365 0.228 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 29 11.181 0.350 0.235 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.198 0.363 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.205 0.394 0.208 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.196 0.384 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.225 43 11.190 0.374 0.217 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.203 0.392 0.208 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 49 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.169 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 51 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.169 0.325 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 0.226 53 11.169 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 0.228 0.225 54 11.169 0.327 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 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 0.228 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 0.229 0.229 0.230 65 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 0.228 0.229 67 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 69 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 0.228 0.229 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 0.191 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.784 1.895 -0.051 1.702 1.846 1.663 -0.085 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.777 1.886 -0.046 1.702 1.851 1.649 -0.083 -0.137 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.854 -0.039 1.750 1.806 1.684 -0.096 -0.112 -0.092 0.006 0.004 0.008 0.005 0.006 10 6.773 1.897 -0.052 1.704 1.863 1.626 -0.083 -0.136 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.782 1.894 -0.050 1.701 1.850 1.660 -0.086 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 12 6.777 1.887 -0.047 1.706 1.844 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.823 1.872 -0.051 1.734 1.734 1.813 -0.096 -0.102 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.814 1.870 -0.050 1.726 1.754 1.788 -0.095 -0.104 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.814 1.870 -0.049 1.727 1.748 1.790 -0.094 -0.102 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.804 1.870 -0.048 1.729 1.756 1.768 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.823 1.872 -0.052 1.733 1.734 1.814 -0.096 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.804 1.870 -0.048 1.729 1.755 1.770 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.810 1.862 -0.044 1.768 1.745 1.759 -0.105 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.797 1.862 -0.042 1.763 1.730 1.760 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.807 1.861 -0.044 1.767 1.745 1.757 -0.104 -0.106 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.861 -0.044 1.771 1.734 1.770 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.810 1.862 -0.044 1.768 1.746 1.758 -0.104 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.818 1.861 -0.045 1.773 1.737 1.772 -0.107 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.828 1.858 -0.045 1.760 1.764 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.827 1.858 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.828 1.859 -0.045 1.760 1.764 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.831 1.859 -0.045 1.760 1.765 1.775 -0.103 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.827 1.858 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.831 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.857 -0.045 1.769 1.757 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.831 1.857 -0.045 1.768 1.755 1.781 -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 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 1.773 -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 -0.106 -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 1.813 -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 1.815 -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 1.817 -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 -0.038 1.712 1.876 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 -0.084 -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 2.553 1.644 0.010 0.114 0.389 0.162 0.011 0.024 0.024 0.007 0.046 0.052 0.055 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 11. Mean atomic displacement = 0.0108 * Maximum dynamic memory allocated = 889 MB siesta: ============================== Begin CG move = 28 ============================== outcoor: Atomic coordinates (fractional): 1.00556865 0.66170847 0.37385242 1 1 Zn 0.50569312 0.66241416 0.37429247 1 2 Zn 1.01818575 0.32813127 0.37352046 1 3 Zn 0.46484368 0.32804146 0.37868760 1 4 Zn 1.00514615 0.99493509 0.37385117 1 5 Zn 0.50598837 0.99396847 0.37432280 1 6 Zn 0.68536248 0.66007776 0.38893705 2 7 O 0.18458505 0.66189942 0.38652801 2 8 O 0.66943858 0.32966432 0.38552121 2 9 O 0.20002174 0.32604382 0.38504926 2 10 O 0.68611004 1.00169636 0.38781077 2 11 O 0.18387012 0.99160668 0.38732725 2 12 O 0.23550267 0.15154078 0.35236804 1 13 Zn 0.43123730 0.15777378 0.34815631 2 14 O 0.73562663 0.82929955 0.35597789 1 15 Zn 0.92817002 0.82822572 0.34913598 2 16 O 0.23605057 0.82773888 0.35296410 1 17 Zn 0.43132389 0.82836973 0.34906607 2 18 O 0.73642665 0.50337749 0.35203736 1 19 Zn 0.93034219 0.49152644 0.35005529 2 20 O 0.23549558 0.49939876 0.35234329 1 21 Zn 0.43143236 0.49877396 0.34821270 2 22 O 0.73634080 0.15974640 0.35091281 1 23 Zn 0.93075433 0.16537424 0.34971538 2 24 O 0.49453074 0.16193274 0.28316019 1 25 Zn 0.99436357 0.82839756 0.28362460 1 26 Zn 0.49472251 0.82833183 0.28349573 1 27 Zn 0.99407124 0.49511798 0.28361037 1 28 Zn 0.49476639 0.49474939 0.28318904 1 29 Zn 0.99419422 0.16156763 0.28351170 1 30 Zn 0.18565238 0.16118781 0.28660543 2 31 O 0.68645220 0.82856122 0.28863930 2 32 O 0.18608512 0.82860383 0.28664895 2 33 O 0.68692391 0.49492762 0.28687992 2 34 O 0.18543969 0.49543993 0.28654785 2 35 O 0.68666633 0.16274233 0.28628810 2 36 O 0.24295267 0.99481121 0.25186655 1 37 Zn 0.43533673 0.99510312 0.25189671 2 38 O 0.74238286 0.66310649 0.25198971 1 39 Zn 0.93448566 0.66184450 0.25200712 2 40 O 0.24286124 0.66190672 0.25189460 1 41 Zn 0.43527573 0.66180507 0.25189425 2 42 O 0.74358847 0.32878453 0.25175217 1 43 Zn 0.93531381 0.32852254 0.25195298 2 44 O 0.24200394 0.32824445 0.25200506 1 45 Zn 0.43455107 0.32846424 0.25184431 2 46 O 0.74246025 0.99366290 0.25194222 1 47 Zn 0.93445038 0.99508977 0.25199463 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 0.65712754 0.32693069 0.44454733 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 0.8552 D Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6429 -92230.5608 -92230.5699 0.0134 -3.5362 Dipole moment in unit cell = -0.0000 -0.0000 -1.2490 D Electric field for dipole correction = 0.000000 0.000000 0.000602 Ry/Bohr/e siesta: 2 -92230.8323 -92230.6195 -92230.6286 0.0614 -3.5606 Dipole moment in unit cell = 0.0000 0.0000 0.6671 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 3 -92230.6411 -92230.5690 -92230.5777 0.0121 -3.5250 Dipole moment in unit cell = 0.0000 0.0000 0.6576 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: 4 -92230.6411 -92230.5700 -92230.5789 0.0119 -3.5245 Dipole moment in unit cell = 0.0000 0.0000 0.7208 D Electric field for dipole correction = -0.000000 -0.000000 -0.000347 Ry/Bohr/e siesta: 5 -92230.6400 -92230.6121 -92230.6211 0.0053 -3.5240 Dipole moment in unit cell = 0.0000 0.0000 0.6472 D Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e siesta: 6 -92230.6402 -92230.6142 -92230.6234 0.0042 -3.5204 Dipole moment in unit cell = 0.0000 0.0000 0.7353 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 7 -92230.6396 -92230.6308 -92230.6399 0.0032 -3.5286 Dipole moment in unit cell = 0.0000 0.0000 0.6972 D Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e siesta: 8 -92230.6397 -92230.6326 -92230.6417 0.0013 -3.5274 Dipole moment in unit cell = 0.0000 0.0000 0.6846 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: 9 -92230.6394 -92230.6380 -92230.6470 0.0003 -3.5247 Dipole moment in unit cell = 0.0000 0.0000 0.6852 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: E_KS(eV) = -92230.6381 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.681692 -4.604795 -1.685219 ---------------------------------------- Max 1.385101 Res 0.346330 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.216671 constrained Stress-tensor-Voigt (kbar): -25.11 -34.21 -17.41 -0.13 -0.41 0.83 (Free)E + p*V (eV/cell) -92182.1126 Target enthalpy (eV/cell) -92230.6472 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 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.181 0.226 2 11.215 0.455 0.219 1.978 1.980 1.973 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.222 3 11.253 0.486 0.215 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.229 4 11.287 0.525 0.211 1.980 1.969 1.971 1.980 1.972 0.007 0.007 0.004 0.003 0.009 0.236 0.204 0.207 5 11.222 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.225 6 11.216 0.456 0.218 1.978 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.224 13 11.215 0.349 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.222 15 11.221 0.384 0.220 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.222 17 11.214 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.221 19 11.200 0.380 0.223 1.983 1.974 1.975 1.980 1.974 0.003 0.006 0.007 0.005 0.006 0.222 0.238 0.222 21 11.214 0.347 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.246 0.244 0.222 23 11.193 0.375 0.224 1.983 1.975 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.222 25 11.183 0.353 0.234 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.194 0.360 0.230 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.196 0.362 0.230 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 28 11.197 0.363 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 29 11.185 0.356 0.233 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.197 0.361 0.230 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 37 11.196 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.205 0.394 0.207 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.195 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.230 0.225 43 11.190 0.374 0.217 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.195 0.384 0.213 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.392 0.208 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 49 11.169 0.324 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 50 11.169 0.326 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 0.226 51 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 53 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.169 0.326 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 0.226 61 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 0.228 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 0.229 0.229 0.230 65 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 0.228 0.229 67 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 0.228 0.229 69 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 0.228 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 0.229 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 1.981 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 0.191 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 0.479 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 6.782 1.895 -0.051 1.701 1.846 1.663 -0.084 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.886 -0.047 1.703 1.848 1.649 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.788 1.855 -0.039 1.750 1.810 1.684 -0.096 -0.114 -0.091 0.006 0.004 0.008 0.005 0.006 10 6.771 1.897 -0.052 1.704 1.863 1.625 -0.084 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.894 -0.050 1.699 1.851 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.776 1.889 -0.047 1.706 1.840 1.650 -0.083 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.821 1.872 -0.051 1.731 1.733 1.813 -0.096 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.813 1.870 -0.049 1.726 1.754 1.787 -0.096 -0.104 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.815 1.870 -0.049 1.729 1.748 1.790 -0.094 -0.102 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.804 1.870 -0.048 1.729 1.756 1.768 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.821 1.872 -0.051 1.730 1.734 1.813 -0.095 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.805 1.870 -0.048 1.730 1.755 1.770 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.810 1.862 -0.044 1.768 1.744 1.759 -0.105 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.797 1.862 -0.042 1.762 1.732 1.758 -0.103 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.808 1.861 -0.044 1.766 1.746 1.757 -0.104 -0.106 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.044 1.772 1.734 1.769 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.810 1.862 -0.045 1.768 1.745 1.759 -0.105 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.818 1.862 -0.045 1.774 1.737 1.771 -0.107 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.829 1.859 -0.045 1.760 1.763 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.827 1.858 -0.045 1.761 1.761 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.828 1.859 -0.045 1.760 1.763 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.830 1.859 -0.045 1.761 1.763 1.775 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.859 -0.045 1.760 1.765 1.774 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.828 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.831 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.833 1.857 -0.045 1.768 1.757 1.780 -0.106 -0.106 -0.108 0.008 0.006 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 6.832 1.857 -0.045 1.768 1.755 1.781 -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 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 6.843 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 72 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 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.549 1.641 0.010 0.114 0.389 0.160 0.012 0.023 0.024 0.007 0.046 0.052 0.055 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 889 MB siesta: ============================== Begin CG move = 29 ============================== outcoor: Atomic coordinates (fractional): 1.00556887 0.66170842 0.37385275 1 1 Zn 0.50569485 0.66241276 0.37429190 1 2 Zn 1.01818438 0.32813170 0.37352085 1 3 Zn 0.46484316 0.32804216 0.37868594 1 4 Zn 1.00514632 0.99493452 0.37385155 1 5 Zn 0.50598996 0.99396964 0.37432231 1 6 Zn 0.68536057 0.66007375 0.38893639 2 7 O 0.18458650 0.66189765 0.38652749 2 8 O 0.66943773 0.32966368 0.38551970 2 9 O 0.20002216 0.32604473 0.38504914 2 10 O 0.68610784 1.00169734 0.38781105 2 11 O 0.18387107 0.99160973 0.38732627 2 12 O 0.23550535 0.15154449 0.35236782 1 13 Zn 0.43123855 0.15777419 0.34815426 2 14 O 0.73562613 0.82929896 0.35597760 1 15 Zn 0.92817232 0.82822532 0.34913647 2 16 O 0.23605097 0.82773890 0.35296457 1 17 Zn 0.43132484 0.82836938 0.34906649 2 18 O 0.73642602 0.50337724 0.35203611 1 19 Zn 0.93034069 0.49152663 0.35005608 2 20 O 0.23549733 0.49939571 0.35234320 1 21 Zn 0.43143297 0.49877209 0.34821049 2 22 O 0.73634027 0.15974607 0.35091223 1 23 Zn 0.93075356 0.16537369 0.34971642 2 24 O 0.49453044 0.16193301 0.28315976 1 25 Zn 0.99436278 0.82839698 0.28362495 1 26 Zn 0.49472223 0.82833145 0.28349568 1 27 Zn 0.99407064 0.49511771 0.28361070 1 28 Zn 0.49476502 0.49474873 0.28318854 1 29 Zn 0.99419398 0.16156766 0.28351202 1 30 Zn 0.18565197 0.16118802 0.28660501 2 31 O 0.68645374 0.82856082 0.28864010 2 32 O 0.18608467 0.82860332 0.28665004 2 33 O 0.68692366 0.49492849 0.28687888 2 34 O 0.18543935 0.49543944 0.28654738 2 35 O 0.68666620 0.16274049 0.28628780 2 36 O 0.24295153 0.99481064 0.25186639 1 37 Zn 0.43533655 0.99510160 0.25189671 2 38 O 0.74238282 0.66310792 0.25198966 1 39 Zn 0.93448662 0.66184472 0.25200742 2 40 O 0.24286043 0.66190681 0.25189448 1 41 Zn 0.43527578 0.66180593 0.25189429 2 42 O 0.74358790 0.32878401 0.25175119 1 43 Zn 0.93531340 0.32852230 0.25195329 2 44 O 0.24200260 0.32824443 0.25200466 1 45 Zn 0.43455151 0.32846372 0.25184425 2 46 O 0.74245994 0.99366139 0.25194230 1 47 Zn 0.93445136 0.99508908 0.25199494 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 0.65712211 0.32693149 0.44454661 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) Dipole moment in unit cell = 0.0000 0.0000 0.6846 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6394 -92230.6384 -92230.6474 0.0004 -3.5247 Dipole moment in unit cell = 0.0000 0.0000 0.7305 D Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e siesta: E_KS(eV) = -92230.6394 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.681620 -4.603605 -1.685426 ---------------------------------------- Max 1.383583 Res 0.346098 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.211544 constrained Stress-tensor-Voigt (kbar): -25.13 -34.21 -17.38 -0.13 -0.41 0.83 (Free)E + p*V (eV/cell) -92182.1219 Target enthalpy (eV/cell) -92230.6484 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 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.181 0.226 2 11.214 0.455 0.219 1.978 1.980 1.973 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.222 3 11.253 0.486 0.215 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.229 4 11.286 0.525 0.211 1.980 1.969 1.971 1.980 1.972 0.007 0.007 0.004 0.003 0.009 0.236 0.203 0.207 5 11.223 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.225 6 11.216 0.456 0.218 1.978 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.224 13 11.215 0.349 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.222 15 11.222 0.384 0.220 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.223 17 11.214 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.200 0.380 0.223 1.983 1.974 1.975 1.980 1.974 0.004 0.006 0.007 0.005 0.006 0.222 0.238 0.222 21 11.214 0.347 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.246 0.244 0.222 23 11.193 0.375 0.224 1.983 1.975 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.222 25 11.183 0.353 0.234 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.195 0.360 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.197 0.362 0.230 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.230 28 11.198 0.364 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 29 11.185 0.356 0.232 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.197 0.362 0.230 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 37 11.196 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.205 0.394 0.207 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.196 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.190 0.374 0.217 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.195 0.384 0.213 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.392 0.208 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 49 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.169 0.326 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 51 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 53 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.169 0.326 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 0.226 61 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 0.228 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 0.229 0.229 0.230 65 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 0.228 0.229 67 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 0.228 0.229 69 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 0.228 0.229 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 11.192 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 11.209 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 11.209 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 0.168 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 0.191 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 0.479 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 6.783 1.895 -0.051 1.700 1.846 1.663 -0.084 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.886 -0.047 1.703 1.848 1.649 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.789 1.855 -0.039 1.750 1.810 1.684 -0.096 -0.114 -0.091 0.006 0.004 0.008 0.005 0.006 10 6.772 1.897 -0.052 1.704 1.863 1.625 -0.084 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.894 -0.050 1.699 1.851 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.776 1.889 -0.048 1.706 1.840 1.650 -0.083 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.821 1.872 -0.051 1.731 1.733 1.812 -0.096 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.813 1.870 -0.050 1.726 1.754 1.786 -0.096 -0.104 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.815 1.870 -0.049 1.729 1.748 1.790 -0.094 -0.102 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.803 1.870 -0.048 1.729 1.756 1.768 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.821 1.872 -0.051 1.730 1.734 1.813 -0.095 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.804 1.870 -0.049 1.730 1.755 1.770 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.810 1.862 -0.045 1.768 1.744 1.760 -0.105 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.862 -0.042 1.762 1.732 1.758 -0.103 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.808 1.861 -0.044 1.766 1.746 1.757 -0.104 -0.106 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.772 1.734 1.769 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.810 1.862 -0.045 1.768 1.745 1.759 -0.105 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.817 1.862 -0.045 1.774 1.737 1.771 -0.107 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.829 1.859 -0.045 1.760 1.764 1.774 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.827 1.858 -0.045 1.761 1.761 1.773 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.828 1.859 -0.045 1.760 1.763 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.859 -0.045 1.760 1.765 1.774 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.827 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.831 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 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 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 6.831 1.857 -0.045 1.768 1.755 1.781 -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 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 6.843 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 72 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 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 1.813 -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 1.815 -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 1.817 -0.107 -0.101 -0.114 0.009 0.007 0.007 0.009 0.007 86 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 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 6.777 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 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 6.777 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 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 2.548 1.641 0.010 0.114 0.388 0.160 0.012 0.023 0.024 0.007 0.046 0.052 0.055 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 12. Mean atomic displacement = 0.0108 * Maximum dynamic memory allocated = 889 MB siesta: ============================== Begin CG move = 30 ============================== outcoor: Atomic coordinates (fractional): 1.00528767 0.66193862 0.37374034 1 1 Zn 0.50580881 0.66301362 0.37462668 1 2 Zn 1.01852878 0.32819006 0.37350376 1 3 Zn 0.46457239 0.32810799 0.37956960 1 4 Zn 1.00486798 0.99478707 0.37373774 1 5 Zn 0.50630045 0.99364343 0.37458487 1 6 Zn 0.68536120 0.66077326 0.38909443 2 7 O 0.18453329 0.66224697 0.38661605 2 8 O 0.66972198 0.32978974 0.38589758 2 9 O 0.20029323 0.32615329 0.38493769 2 10 O 0.68627725 1.00149742 0.38771535 2 11 O 0.18380527 0.99104802 0.38744141 2 12 O 0.23532102 0.15145182 0.35249411 1 13 Zn 0.43085788 0.15799386 0.34851317 2 14 O 0.73540712 0.82942288 0.35605117 1 15 Zn 0.92807034 0.82825534 0.34897568 2 16 O 0.23573657 0.82755863 0.35292437 1 17 Zn 0.43088886 0.82848008 0.34892528 2 18 O 0.73641148 0.50404786 0.35222697 1 19 Zn 0.93046938 0.49145067 0.34983409 2 20 O 0.23537134 0.50016555 0.35245862 1 21 Zn 0.43124603 0.49851932 0.34862062 2 22 O 0.73643790 0.15963898 0.35116395 1 23 Zn 0.93073248 0.16539513 0.34947831 2 24 O 0.49427279 0.16198163 0.28342250 1 25 Zn 0.99406729 0.82838978 0.28357348 1 26 Zn 0.49453106 0.82837014 0.28356192 1 27 Zn 0.99409466 0.49515316 0.28354076 1 28 Zn 0.49459509 0.49474907 0.28344840 1 29 Zn 0.99418131 0.16158833 0.28340678 1 30 Zn 0.18590698 0.16111693 0.28661533 2 31 O 0.68650248 0.82863986 0.28834042 2 32 O 0.18639864 0.82865528 0.28646655 2 33 O 0.68725116 0.49485978 0.28728324 2 34 O 0.18576216 0.49546651 0.28655495 2 35 O 0.68679634 0.16297317 0.28646793 2 36 O 0.24329591 0.99488935 0.25177442 1 37 Zn 0.43533823 0.99520348 0.25182431 2 38 O 0.74230950 0.66276244 0.25201107 1 39 Zn 0.93426185 0.66165027 0.25192787 2 40 O 0.24312992 0.66184464 0.25182497 1 41 Zn 0.43524182 0.66166662 0.25183272 2 42 O 0.74376167 0.32893893 0.25179132 1 43 Zn 0.93537857 0.32852308 0.25186870 2 44 O 0.24243249 0.32824936 0.25195565 1 45 Zn 0.43445547 0.32860538 0.25182904 2 46 O 0.74241150 0.99396184 0.25195898 1 47 Zn 0.93424212 0.99525515 0.25189663 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 0.65879825 0.32660215 0.44500389 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 1.2596 D Electric field for dipole correction = -0.000000 -0.000000 -0.000607 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6639 -92230.5140 -92230.5230 0.0350 -3.5609 Dipole moment in unit cell = -0.0000 -0.0000 -5.6810 D Electric field for dipole correction = 0.000000 0.000000 0.002738 Ry/Bohr/e siesta: 2 -92232.0687 -92230.4383 -92230.4493 0.1015 -4.0931 Dipole moment in unit cell = 0.0000 0.0000 0.5091 D Electric field for dipole correction = -0.000000 -0.000000 -0.000245 Ry/Bohr/e siesta: 3 -92230.6545 -92230.5299 -92230.5385 0.0163 -3.5152 Dipole moment in unit cell = 0.0000 0.0000 0.7350 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 4 -92230.6520 -92230.5271 -92230.5360 0.0154 -3.5242 Dipole moment in unit cell = 0.0000 0.0000 0.6642 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 5 -92230.6521 -92230.5303 -92230.5394 0.0149 -3.5213 Dipole moment in unit cell = 0.0000 0.0000 0.6765 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 6 -92230.6515 -92230.6060 -92230.6150 0.0054 -3.5336 Dipole moment in unit cell = 0.0000 0.0000 0.7146 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 7 -92230.6513 -92230.6111 -92230.6202 0.0048 -3.5348 Dipole moment in unit cell = 0.0000 0.0000 0.7043 D Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e siesta: 8 -92230.6508 -92230.6420 -92230.6511 0.0018 -3.5259 Dipole moment in unit cell = 0.0000 0.0000 0.7007 D Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e siesta: 9 -92230.6508 -92230.6429 -92230.6520 0.0016 -3.5257 Dipole moment in unit cell = 0.0000 0.0000 0.7136 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 10 -92230.6507 -92230.6488 -92230.6580 0.0005 -3.5268 Dipole moment in unit cell = 0.0000 0.0000 0.7080 D Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e siesta: 11 -92230.6506 -92230.6500 -92230.6591 0.0002 -3.5267 Dipole moment in unit cell = 0.0000 0.0000 0.7078 D Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e siesta: E_KS(eV) = -92230.6502 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.961699 -4.669315 -1.588574 ---------------------------------------- Max 1.385708 Res 0.346075 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.254198 constrained Stress-tensor-Voigt (kbar): -24.82 -33.89 -17.27 -0.10 -0.37 0.98 (Free)E + p*V (eV/cell) -92182.6065 Target enthalpy (eV/cell) -92230.6593 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 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.181 0.226 2 11.217 0.458 0.217 1.979 1.980 1.973 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.179 0.222 3 11.254 0.488 0.214 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.229 4 11.291 0.534 0.206 1.980 1.970 1.972 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.236 0.204 0.206 5 11.224 0.466 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.225 6 11.218 0.458 0.217 1.978 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.223 13 11.214 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.222 15 11.222 0.383 0.221 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.223 17 11.214 0.366 0.229 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.199 0.380 0.223 1.983 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.006 0.222 0.238 0.222 21 11.213 0.347 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.222 23 11.192 0.374 0.224 1.983 1.975 1.974 1.980 1.974 0.004 0.006 0.007 0.005 0.006 0.221 0.238 0.222 25 11.185 0.359 0.231 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.195 0.362 0.228 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 27 11.197 0.363 0.229 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.230 28 11.197 0.363 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 29 11.187 0.362 0.229 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.234 0.224 0.226 30 11.196 0.361 0.230 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 37 11.195 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.204 0.394 0.207 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.195 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.191 0.376 0.216 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.201 0.391 0.209 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 49 11.168 0.324 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 50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 51 11.169 0.324 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 52 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 53 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.168 0.325 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 0.226 61 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 0.228 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 0.229 0.228 0.229 65 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 11.192 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 11.209 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 0.191 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 6.783 1.895 -0.051 1.701 1.846 1.663 -0.084 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.887 -0.047 1.703 1.847 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.855 -0.039 1.748 1.809 1.683 -0.096 -0.113 -0.091 0.006 0.004 0.008 0.005 0.006 10 6.772 1.897 -0.052 1.704 1.865 1.624 -0.084 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.785 1.893 -0.050 1.700 1.853 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.774 1.889 -0.048 1.706 1.839 1.649 -0.083 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.872 -0.051 1.732 1.731 1.811 -0.096 -0.101 -0.115 0.009 0.007 0.006 0.008 0.006 16 6.814 1.871 -0.050 1.726 1.754 1.787 -0.096 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.049 1.731 1.745 1.789 -0.095 -0.102 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.803 1.871 -0.048 1.729 1.755 1.768 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.818 1.872 -0.051 1.730 1.731 1.811 -0.095 -0.101 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.804 1.870 -0.048 1.730 1.754 1.770 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.768 1.743 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.796 1.862 -0.042 1.760 1.733 1.758 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.807 1.861 -0.043 1.766 1.745 1.757 -0.104 -0.106 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.773 1.732 1.769 -0.106 -0.102 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.816 1.862 -0.045 1.773 1.736 1.771 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.829 1.859 -0.045 1.761 1.763 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.827 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.830 1.859 -0.045 1.762 1.763 1.775 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.859 -0.045 1.761 1.764 1.774 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.828 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.831 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.755 1.781 -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 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 6.843 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 72 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 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 1.813 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 1.876 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 2.552 1.642 0.010 0.114 0.390 0.162 0.012 0.023 0.024 0.006 0.046 0.052 0.055 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 889 MB siesta: ============================== Begin CG move = 31 ============================== outcoor: Atomic coordinates (fractional): 1.00483774 0.66230695 0.37356049 1 1 Zn 0.50599114 0.66397501 0.37516231 1 2 Zn 1.01907981 0.32828344 0.37347641 1 3 Zn 0.46413916 0.32821332 0.38098345 1 4 Zn 1.00442265 0.99455116 0.37355564 1 5 Zn 0.50679725 0.99312150 0.37500498 1 6 Zn 0.68536220 0.66189247 0.38934729 2 7 O 0.18444815 0.66280587 0.38675776 2 8 O 0.67017678 0.32999142 0.38650220 2 9 O 0.20072694 0.32632699 0.38475937 2 10 O 0.68654831 1.00117754 0.38756223 2 11 O 0.18369998 0.99014929 0.38762562 2 12 O 0.23502610 0.15130356 0.35269617 1 13 Zn 0.43024882 0.15834532 0.34908743 2 14 O 0.73505671 0.82962116 0.35616887 1 15 Zn 0.92790718 0.82830337 0.34871843 2 16 O 0.23523351 0.82727019 0.35286005 1 17 Zn 0.43019130 0.82865720 0.34869936 2 18 O 0.73638821 0.50512086 0.35253236 1 19 Zn 0.93067528 0.49132912 0.34947890 2 20 O 0.23516975 0.50139730 0.35264328 1 21 Zn 0.43094692 0.49811489 0.34927681 2 22 O 0.73659411 0.15946763 0.35156670 1 23 Zn 0.93069875 0.16542945 0.34909733 2 24 O 0.49386055 0.16205943 0.28384289 1 25 Zn 0.99359450 0.82837827 0.28349113 1 26 Zn 0.49422518 0.82843204 0.28366791 1 27 Zn 0.99413308 0.49520990 0.28342885 1 28 Zn 0.49432320 0.49474960 0.28386419 1 29 Zn 0.99416104 0.16162139 0.28323839 1 30 Zn 0.18631501 0.16100317 0.28663185 2 31 O 0.68658047 0.82876632 0.28786094 2 32 O 0.18690098 0.82873841 0.28617296 2 33 O 0.68777515 0.49474985 0.28793021 2 34 O 0.18627867 0.49550981 0.28656706 2 35 O 0.68700457 0.16334546 0.28675613 2 36 O 0.24384693 0.99501528 0.25162728 1 37 Zn 0.43534092 0.99536649 0.25170846 2 38 O 0.74219220 0.66220966 0.25204533 1 39 Zn 0.93390223 0.66133915 0.25180057 2 40 O 0.24356108 0.66174518 0.25171374 1 41 Zn 0.43518749 0.66144372 0.25173422 2 42 O 0.74403969 0.32918679 0.25185552 1 43 Zn 0.93548284 0.32852434 0.25173335 2 44 O 0.24312031 0.32825726 0.25187722 1 45 Zn 0.43430181 0.32883204 0.25180472 2 46 O 0.74233399 0.99444256 0.25198568 1 47 Zn 0.93390734 0.99552087 0.25173932 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 0.66148007 0.32607520 0.44573556 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 1.5882 D Electric field for dipole correction = -0.000000 -0.000000 -0.000765 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6645 -92230.4158 -92230.4249 0.0560 -3.5970 Dipole moment in unit cell = -0.0000 -0.0000 -8.7172 D Electric field for dipole correction = 0.000000 0.000000 0.004201 Ry/Bohr/e siesta: 2 -92233.7678 -92230.1422 -92230.1558 0.7191 -4.0275 Dipole moment in unit cell = 0.0000 0.0000 0.8251 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: 3 -92230.6344 -92230.4322 -92230.4655 0.0158 -3.5284 Dipole moment in unit cell = 0.0000 0.0000 0.7121 D Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e siesta: 4 -92230.6342 -92230.4360 -92230.4454 0.0154 -3.5227 Dipole moment in unit cell = 0.0000 0.0000 0.7843 D Electric field for dipole correction = -0.000000 -0.000000 -0.000378 Ry/Bohr/e siesta: 5 -92230.6337 -92230.4418 -92230.4510 0.0150 -3.5276 Dipole moment in unit cell = 0.0000 0.0000 0.7128 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 6 -92230.6327 -92230.5526 -92230.5619 0.0060 -3.5419 Dipole moment in unit cell = 0.0000 0.0000 0.7201 D Electric field for dipole correction = -0.000000 -0.000000 -0.000347 Ry/Bohr/e siesta: 7 -92230.6314 -92230.6031 -92230.6124 0.0026 -3.5322 Dipole moment in unit cell = 0.0000 0.0000 0.7289 D Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e siesta: 8 -92230.6314 -92230.6135 -92230.6228 0.0027 -3.5293 Dipole moment in unit cell = 0.0000 0.0000 0.7490 D Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e siesta: 9 -92230.6310 -92230.6273 -92230.6366 0.0008 -3.5304 Dipole moment in unit cell = 0.0000 0.0000 0.7515 D Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e siesta: 10 -92230.6310 -92230.6275 -92230.6368 0.0008 -3.5306 Dipole moment in unit cell = 0.0000 0.0000 0.7371 D Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e siesta: 11 -92230.6310 -92230.6297 -92230.6389 0.0003 -3.5304 Dipole moment in unit cell = 0.0000 0.0000 0.7372 D Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e siesta: E_KS(eV) = -92230.6298 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.427946 -4.757546 -1.691347 ---------------------------------------- Max 1.386997 Res 0.351029 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.319123 constrained Stress-tensor-Voigt (kbar): -24.28 -33.33 -16.95 -0.05 -0.37 1.23 (Free)E + p*V (eV/cell) -92183.4815 Target enthalpy (eV/cell) -92230.6390 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 0.467 0.213 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 2 11.221 0.464 0.215 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.178 0.222 3 11.257 0.491 0.213 1.978 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.229 4 11.299 0.549 0.198 1.981 1.970 1.972 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.235 0.204 0.205 5 11.227 0.468 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 0.226 6 11.221 0.463 0.216 1.978 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.178 0.223 13 11.214 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.223 15 11.223 0.382 0.222 1.983 1.975 1.978 1.983 1.972 0.003 0.006 0.007 0.004 0.005 0.238 0.243 0.223 17 11.214 0.365 0.230 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.198 0.380 0.223 1.983 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.221 21 11.212 0.346 0.244 1.983 1.973 1.977 1.983 1.972 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.223 23 11.190 0.373 0.224 1.983 1.975 1.974 1.980 1.974 0.004 0.006 0.007 0.005 0.006 0.220 0.238 0.221 25 11.190 0.369 0.225 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.224 0.225 26 11.197 0.365 0.227 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.226 0.230 27 11.197 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.227 0.230 28 11.196 0.362 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 29 11.192 0.372 0.223 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.007 0.233 0.224 0.225 30 11.195 0.360 0.230 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 37 11.193 0.376 0.216 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.226 39 11.204 0.394 0.207 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.194 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.192 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.194 0.381 0.214 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.200 0.389 0.209 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.226 49 11.167 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 0.226 50 11.167 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 51 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.167 0.321 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 53 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.167 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 0.228 0.226 61 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 0.228 0.229 63 11.155 0.308 0.252 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 11.155 0.307 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 67 11.155 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 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 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 0.244 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 11.192 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 87 11.208 0.478 0.191 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 91 11.209 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 0.169 0.229 93 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 0.169 0.229 95 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 0.169 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.784 1.895 -0.051 1.702 1.847 1.663 -0.084 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.887 -0.047 1.704 1.845 1.650 -0.082 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.780 1.855 -0.038 1.745 1.806 1.680 -0.095 -0.112 -0.090 0.006 0.004 0.008 0.005 0.006 10 6.773 1.897 -0.053 1.704 1.867 1.623 -0.084 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.789 1.891 -0.050 1.700 1.857 1.664 -0.085 -0.140 -0.080 0.007 0.006 0.006 0.007 0.005 12 6.772 1.890 -0.048 1.705 1.837 1.648 -0.083 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.814 1.872 -0.050 1.733 1.726 1.808 -0.096 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.815 1.871 -0.050 1.727 1.754 1.789 -0.096 -0.104 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.734 1.741 1.788 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.802 1.871 -0.048 1.728 1.753 1.769 -0.095 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.814 1.873 -0.050 1.731 1.727 1.809 -0.096 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 24 6.803 1.871 -0.048 1.730 1.753 1.769 -0.095 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.768 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.795 1.862 -0.042 1.758 1.734 1.757 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.765 1.744 1.756 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.810 1.862 -0.044 1.774 1.728 1.769 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.044 1.772 1.734 1.770 -0.106 -0.102 -0.106 0.007 0.006 0.006 0.008 0.006 38 6.829 1.859 -0.045 1.762 1.761 1.774 -0.104 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.828 1.858 -0.045 1.762 1.762 1.773 -0.104 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.828 1.859 -0.045 1.762 1.761 1.773 -0.104 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.831 1.859 -0.045 1.763 1.764 1.774 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.763 1.762 1.773 -0.104 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.829 1.858 -0.045 1.762 1.763 1.774 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.833 1.857 -0.045 1.768 1.759 1.779 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.831 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.857 -0.045 1.768 1.759 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.767 1.756 1.781 -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 1.781 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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 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 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 1.762 1.720 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 1.764 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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 1.876 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 2.557 1.643 0.010 0.113 0.392 0.165 0.012 0.023 0.024 0.006 0.046 0.053 0.055 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 890 MB siesta: ============================== Begin CG move = 32 ============================== outcoor: Atomic coordinates (fractional): 1.00522644 0.66198875 0.37371587 1 1 Zn 0.50583362 0.66314445 0.37469957 1 2 Zn 1.01860377 0.32820277 0.37350004 1 3 Zn 0.46451343 0.32812232 0.37976200 1 4 Zn 1.00480738 0.99475497 0.37371296 1 5 Zn 0.50636806 0.99357241 0.37464204 1 6 Zn 0.68536133 0.66092556 0.38912884 2 7 O 0.18452170 0.66232302 0.38663534 2 8 O 0.66978387 0.32981718 0.38597986 2 9 O 0.20035225 0.32617693 0.38491343 2 10 O 0.68631414 1.00145388 0.38769451 2 11 O 0.18379094 0.99092572 0.38746648 2 12 O 0.23528089 0.15143165 0.35252161 1 13 Zn 0.43077500 0.15804169 0.34859132 2 14 O 0.73535944 0.82944986 0.35606718 1 15 Zn 0.92804814 0.82826187 0.34894068 2 16 O 0.23566811 0.82751937 0.35291561 1 17 Zn 0.43079393 0.82850418 0.34889454 2 18 O 0.73640831 0.50419388 0.35226853 1 19 Zn 0.93049740 0.49143413 0.34978575 2 20 O 0.23534391 0.50033317 0.35248375 1 21 Zn 0.43120532 0.49846429 0.34870991 2 22 O 0.73645916 0.15961566 0.35121876 1 23 Zn 0.93072789 0.16539980 0.34942646 2 24 O 0.49421669 0.16199222 0.28347971 1 25 Zn 0.99400295 0.82838821 0.28356228 1 26 Zn 0.49448943 0.82837856 0.28357634 1 27 Zn 0.99409989 0.49516089 0.28352553 1 28 Zn 0.49455809 0.49474914 0.28350499 1 29 Zn 0.99417855 0.16159283 0.28338387 1 30 Zn 0.18596251 0.16110145 0.28661758 2 31 O 0.68651309 0.82865707 0.28827517 2 32 O 0.18646700 0.82866659 0.28642659 2 33 O 0.68732247 0.49484482 0.28737128 2 34 O 0.18583245 0.49547240 0.28655660 2 35 O 0.68682468 0.16302384 0.28650715 2 36 O 0.24337090 0.99490648 0.25175440 1 37 Zn 0.43533859 0.99522567 0.25180854 2 38 O 0.74229354 0.66268721 0.25201573 1 39 Zn 0.93421291 0.66160793 0.25191054 2 40 O 0.24318859 0.66183111 0.25180983 1 41 Zn 0.43523443 0.66163628 0.25181932 2 42 O 0.74379950 0.32897266 0.25180006 1 43 Zn 0.93539276 0.32852325 0.25185028 2 44 O 0.24252609 0.32825044 0.25194498 1 45 Zn 0.43443456 0.32863623 0.25182573 2 46 O 0.74240095 0.99402725 0.25196262 1 47 Zn 0.93419656 0.99529131 0.25187522 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 0.65916321 0.32653044 0.44510346 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 0.0204 D Electric field for dipole correction = -0.000000 -0.000000 -0.000010 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6806 -92230.8254 -92230.8347 0.0399 -3.5216 Dipole moment in unit cell = 0.0000 0.0000 9.4250 D Electric field for dipole correction = -0.000000 -0.000000 -0.004543 Ry/Bohr/e siesta: 2 -92236.1829 -92230.2359 -92230.2447 1.3530 -3.4838 Dipole moment in unit cell = 0.0000 0.0000 0.3090 D Electric field for dipole correction = -0.000000 -0.000000 -0.000149 Ry/Bohr/e siesta: 3 -92230.6639 -92230.8150 -92230.9395 0.0288 -3.5230 Dipole moment in unit cell = 0.0000 0.0000 0.7152 D Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e siesta: 4 -92230.6537 -92230.7975 -92230.8063 0.0272 -3.5354 Dipole moment in unit cell = 0.0000 0.0000 0.7341 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 5 -92230.6534 -92230.7942 -92230.8033 0.0267 -3.5356 Dipole moment in unit cell = 0.0000 0.0000 0.7221 D Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e siesta: 6 -92230.6529 -92230.7012 -92230.7103 0.0103 -3.5140 Dipole moment in unit cell = 0.0000 0.0000 0.6384 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 7 -92230.6529 -92230.6975 -92230.7068 0.0093 -3.5117 Dipole moment in unit cell = 0.0000 0.0000 0.7701 D Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e siesta: 8 -92230.6514 -92230.6560 -92230.6652 0.0028 -3.5306 Dipole moment in unit cell = 0.0000 0.0000 0.7189 D Electric field for dipole correction = -0.000000 -0.000000 -0.000346 Ry/Bohr/e siesta: 9 -92230.6514 -92230.6557 -92230.6648 0.0022 -3.5281 Dipole moment in unit cell = 0.0000 0.0000 0.6958 D Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e siesta: 10 -92230.6511 -92230.6503 -92230.6594 0.0007 -3.5275 Dipole moment in unit cell = 0.0000 0.0000 0.7051 D Electric field for dipole correction = -0.000000 -0.000000 -0.000340 Ry/Bohr/e siesta: 11 -92230.6511 -92230.6499 -92230.6590 0.0007 -3.5279 Dipole moment in unit cell = 0.0000 0.0000 0.7122 D Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e siesta: 12 -92230.6512 -92230.6499 -92230.6591 0.0003 -3.5276 Dipole moment in unit cell = 0.0000 0.0000 0.7105 D Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e siesta: E_KS(eV) = -92230.6501 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.054823 -4.677018 -1.584801 ---------------------------------------- Max 1.385672 Res 0.346243 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.196357 constrained Stress-tensor-Voigt (kbar): -24.73 -33.83 -17.23 -0.09 -0.38 1.01 (Free)E + p*V (eV/cell) -92182.7209 Target enthalpy (eV/cell) -92230.6592 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 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.181 0.226 2 11.218 0.459 0.217 1.979 1.980 1.973 1.977 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.178 0.222 3 11.255 0.489 0.214 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.229 4 11.292 0.536 0.205 1.980 1.970 1.972 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.236 0.204 0.206 5 11.225 0.466 0.213 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.225 6 11.218 0.459 0.217 1.978 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.223 13 11.214 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.222 15 11.222 0.383 0.221 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.223 17 11.214 0.366 0.229 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.199 0.380 0.223 1.983 1.974 1.974 1.980 1.974 0.003 0.006 0.007 0.005 0.006 0.222 0.238 0.222 21 11.213 0.346 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.222 23 11.192 0.374 0.224 1.983 1.975 1.974 1.980 1.974 0.004 0.006 0.007 0.005 0.006 0.220 0.238 0.222 25 11.186 0.360 0.230 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 26 11.196 0.362 0.228 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.197 0.363 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.227 0.230 28 11.197 0.363 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 29 11.188 0.363 0.228 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.234 0.224 0.226 30 11.196 0.361 0.230 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 37 11.195 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.204 0.394 0.207 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.195 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.191 0.376 0.216 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.201 0.390 0.209 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.232 0.226 49 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 51 11.168 0.324 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 52 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 53 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.168 0.324 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 0.226 61 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 0.228 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 0.229 0.228 0.229 65 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 11.192 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 11.209 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 11.209 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 6.783 1.895 -0.051 1.701 1.846 1.663 -0.084 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.887 -0.047 1.704 1.847 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.855 -0.039 1.748 1.809 1.682 -0.096 -0.113 -0.091 0.006 0.004 0.008 0.005 0.006 10 6.772 1.897 -0.053 1.704 1.865 1.624 -0.084 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.785 1.892 -0.050 1.700 1.854 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.774 1.889 -0.048 1.706 1.839 1.649 -0.083 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.872 -0.051 1.732 1.730 1.810 -0.096 -0.101 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.814 1.871 -0.050 1.726 1.754 1.787 -0.096 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.049 1.731 1.745 1.789 -0.095 -0.102 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.803 1.871 -0.048 1.729 1.755 1.768 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.818 1.872 -0.051 1.730 1.731 1.811 -0.095 -0.101 -0.115 0.009 0.007 0.006 0.008 0.006 24 6.804 1.870 -0.048 1.730 1.754 1.770 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.768 1.743 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.796 1.862 -0.042 1.760 1.733 1.758 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.807 1.861 -0.043 1.766 1.745 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.811 1.862 -0.044 1.773 1.731 1.769 -0.106 -0.102 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.816 1.862 -0.045 1.773 1.736 1.770 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.829 1.859 -0.045 1.761 1.763 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.828 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.830 1.859 -0.045 1.762 1.763 1.775 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.859 -0.045 1.761 1.764 1.774 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.828 1.858 -0.045 1.762 1.762 1.773 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.833 1.857 -0.045 1.768 1.759 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.831 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 1.857 -0.045 1.768 1.756 1.780 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.755 1.781 -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 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 6.843 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 72 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 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 1.813 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 1.876 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 2.553 1.642 0.010 0.114 0.390 0.162 0.012 0.023 0.024 0.006 0.046 0.053 0.055 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 13. Mean atomic displacement = 0.0131 * Maximum dynamic memory allocated = 892 MB siesta: ============================== Begin CG move = 33 ============================== outcoor: Atomic coordinates (fractional): 1.00540426 0.66191418 0.37366135 1 1 Zn 0.50556265 0.66323103 0.37523783 1 2 Zn 1.01876052 0.32824049 0.37347469 1 3 Zn 0.46409365 0.32811955 0.38111038 1 4 Zn 1.00514572 0.99482801 0.37367160 1 5 Zn 0.50610900 0.99371837 0.37500399 1 6 Zn 0.68520321 0.66124363 0.38939413 2 7 O 0.18412241 0.66258463 0.38676674 2 8 O 0.67029591 0.33002685 0.38650527 2 9 O 0.20092564 0.32670062 0.38476064 2 10 O 0.68635277 1.00115089 0.38778135 2 11 O 0.18337926 0.99085831 0.38739942 2 12 O 0.23572760 0.15176865 0.35254583 1 13 Zn 0.43082685 0.15835808 0.34888241 2 14 O 0.73536802 0.82933306 0.35578691 1 15 Zn 0.92803370 0.82817767 0.34876543 2 16 O 0.23552481 0.82757683 0.35281873 1 17 Zn 0.43060202 0.82861388 0.34890471 2 18 O 0.73635363 0.50463887 0.35229541 1 19 Zn 0.93046749 0.49136469 0.34966523 2 20 O 0.23587503 0.50124101 0.35246578 1 21 Zn 0.43140561 0.49811146 0.34900551 2 22 O 0.73638828 0.16012011 0.35163531 1 23 Zn 0.93076712 0.16549666 0.34937592 2 24 O 0.49401042 0.16218356 0.28370095 1 25 Zn 0.99412011 0.82829085 0.28343397 1 26 Zn 0.49436898 0.82828373 0.28355493 1 27 Zn 0.99434494 0.49499651 0.28345998 1 28 Zn 0.49429406 0.49457446 0.28375636 1 29 Zn 0.99445987 0.16164165 0.28330649 1 30 Zn 0.18616551 0.16105358 0.28655180 2 31 O 0.68678783 0.82860332 0.28809323 2 32 O 0.18642821 0.82858989 0.28640949 2 33 O 0.68740285 0.49491745 0.28768140 2 34 O 0.18611916 0.49543085 0.28649350 2 35 O 0.68676571 0.16306227 0.28675015 2 36 O 0.24350975 0.99495287 0.25169315 1 37 Zn 0.43564448 0.99525150 0.25179368 2 38 O 0.74195704 0.66237018 0.25203181 1 39 Zn 0.93416331 0.66149132 0.25187178 2 40 O 0.24331783 0.66167620 0.25174598 1 41 Zn 0.43555709 0.66149600 0.25183289 2 42 O 0.74356587 0.32904010 0.25170395 1 43 Zn 0.93541661 0.32856116 0.25178940 2 44 O 0.24274483 0.32828417 0.25189777 1 45 Zn 0.43491746 0.32868905 0.25187745 2 46 O 0.74206405 0.99432557 0.25198726 1 47 Zn 0.93419225 0.99525206 0.25182011 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 0.66123749 0.32598177 0.44578358 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 1.1930 D Electric field for dipole correction = -0.000000 -0.000000 -0.000575 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6743 -92230.4527 -92230.4619 0.0520 -3.5808 Dipole moment in unit cell = -0.0000 -0.0000 -6.2367 D Electric field for dipole correction = 0.000000 0.000000 0.003006 Ry/Bohr/e siesta: 2 -92232.3428 -92230.3933 -92230.4058 0.1183 -4.1701 Dipole moment in unit cell = 0.0000 0.0000 0.3763 D Electric field for dipole correction = -0.000000 -0.000000 -0.000181 Ry/Bohr/e siesta: 3 -92230.6645 -92230.4765 -92230.4851 0.0206 -3.5223 Dipole moment in unit cell = 0.0000 0.0000 0.7311 D Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e siesta: 4 -92230.6604 -92230.4693 -92230.4783 0.0189 -3.5395 Dipole moment in unit cell = 0.0000 0.0000 0.6173 D Electric field for dipole correction = -0.000000 -0.000000 -0.000298 Ry/Bohr/e siesta: 5 -92230.6602 -92230.4758 -92230.4856 0.0181 -3.5329 Dipole moment in unit cell = 0.0000 0.0000 0.6721 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: 6 -92230.6602 -92230.5834 -92230.5928 0.0073 -3.5427 Dipole moment in unit cell = 0.0000 0.0000 0.7248 D Electric field for dipole correction = -0.000000 -0.000000 -0.000349 Ry/Bohr/e siesta: 7 -92230.6601 -92230.5962 -92230.6054 0.0061 -3.5456 Dipole moment in unit cell = 0.0000 0.0000 0.6926 D Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e siesta: 8 -92230.6590 -92230.6434 -92230.6527 0.0019 -3.5355 Dipole moment in unit cell = 0.0000 0.0000 0.6592 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 9 -92230.6591 -92230.6466 -92230.6561 0.0015 -3.5335 Dipole moment in unit cell = 0.0000 0.0000 0.6770 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 10 -92230.6590 -92230.6564 -92230.6658 0.0008 -3.5354 Dipole moment in unit cell = 0.0000 0.0000 0.6769 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 11 -92230.6590 -92230.6568 -92230.6662 0.0007 -3.5354 Dipole moment in unit cell = 0.0000 0.0000 0.6672 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 12 -92230.6590 -92230.6585 -92230.6679 0.0003 -3.5357 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: E_KS(eV) = -92230.6586 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.974256 -4.708393 -1.403271 ---------------------------------------- Max 1.386777 Res 0.346001 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.219357 constrained Stress-tensor-Voigt (kbar): -24.43 -33.18 -16.90 -0.06 -0.42 1.01 (Free)E + p*V (eV/cell) -92183.5387 Target enthalpy (eV/cell) -92230.6680 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 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.181 0.226 2 11.220 0.462 0.215 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.178 0.222 3 11.255 0.490 0.213 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.229 4 11.302 0.552 0.197 1.981 1.970 1.973 1.980 1.974 0.007 0.007 0.005 0.003 0.009 0.234 0.205 0.205 5 11.224 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.181 0.225 6 11.219 0.461 0.215 1.979 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.223 13 11.214 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.223 15 11.223 0.385 0.220 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.223 17 11.214 0.365 0.229 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.199 0.381 0.223 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.221 21 11.212 0.347 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.223 23 11.192 0.375 0.223 1.983 1.975 1.974 1.980 1.974 0.004 0.006 0.007 0.005 0.006 0.221 0.238 0.221 25 11.186 0.363 0.228 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.224 0.226 26 11.195 0.361 0.228 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.197 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.227 0.230 28 11.196 0.362 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 29 11.188 0.366 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.224 0.225 30 11.196 0.361 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 37 11.195 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.203 0.393 0.207 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.195 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.192 0.379 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.200 0.391 0.208 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.226 49 11.168 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 0.228 0.226 50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 51 11.168 0.324 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 52 11.167 0.322 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 53 11.169 0.324 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 54 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 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 0.228 0.229 63 11.155 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 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 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 0.244 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 11.192 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 11.209 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 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 11.208 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.896 -0.051 1.702 1.844 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.887 -0.047 1.705 1.845 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.780 1.854 -0.038 1.746 1.805 1.681 -0.095 -0.112 -0.091 0.006 0.004 0.008 0.005 0.006 10 6.772 1.897 -0.052 1.704 1.865 1.623 -0.084 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.784 1.892 -0.050 1.700 1.854 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.775 1.889 -0.048 1.707 1.839 1.649 -0.083 -0.135 -0.075 0.007 0.006 0.007 0.007 0.005 14 6.816 1.873 -0.051 1.735 1.727 1.809 -0.097 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.813 1.870 -0.049 1.727 1.754 1.787 -0.096 -0.103 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.732 1.742 1.788 -0.095 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.802 1.870 -0.048 1.729 1.754 1.768 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.816 1.873 -0.051 1.733 1.727 1.809 -0.096 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 24 6.803 1.870 -0.048 1.730 1.754 1.769 -0.095 -0.103 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.797 1.862 -0.042 1.760 1.733 1.759 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.807 1.861 -0.043 1.766 1.745 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.811 1.862 -0.044 1.774 1.729 1.770 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.809 1.862 -0.044 1.767 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.044 1.772 1.735 1.770 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.828 1.859 -0.045 1.761 1.762 1.774 -0.104 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.827 1.858 -0.044 1.761 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.828 1.859 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.830 1.859 -0.045 1.762 1.763 1.774 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.859 -0.045 1.761 1.763 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.828 1.858 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.833 1.857 -0.045 1.768 1.759 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.833 1.857 -0.045 1.769 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.755 1.781 -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 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 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 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 1.762 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 1.876 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 2.557 1.643 0.010 0.113 0.391 0.166 0.012 0.024 0.024 0.006 0.046 0.053 0.055 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 893 MB siesta: ============================== Begin CG move = 34 ============================== outcoor: Atomic coordinates (fractional): 1.00537827 0.66192507 0.37366932 1 1 Zn 0.50560225 0.66321837 0.37515917 1 2 Zn 1.01873761 0.32823498 0.37347840 1 3 Zn 0.46415500 0.32811996 0.38091332 1 4 Zn 1.00509627 0.99481734 0.37367765 1 5 Zn 0.50614686 0.99369704 0.37495109 1 6 Zn 0.68522632 0.66119715 0.38935536 2 7 O 0.18418077 0.66254640 0.38674753 2 8 O 0.67022107 0.32999621 0.38642848 2 9 O 0.20084184 0.32662409 0.38478297 2 10 O 0.68634712 1.00119517 0.38776866 2 11 O 0.18343943 0.99086816 0.38740922 2 12 O 0.23566232 0.15171940 0.35254229 1 13 Zn 0.43081927 0.15831184 0.34883987 2 14 O 0.73536676 0.82935013 0.35582787 1 15 Zn 0.92803581 0.82818997 0.34879104 2 16 O 0.23554576 0.82756843 0.35283289 1 17 Zn 0.43063006 0.82859785 0.34890322 2 18 O 0.73636162 0.50457384 0.35229148 1 19 Zn 0.93047186 0.49137484 0.34968284 2 20 O 0.23579741 0.50110834 0.35246840 1 21 Zn 0.43137634 0.49816303 0.34896231 2 22 O 0.73639864 0.16004639 0.35157443 1 23 Zn 0.93076138 0.16548251 0.34938330 2 24 O 0.49404057 0.16215560 0.28366862 1 25 Zn 0.99410299 0.82830508 0.28345272 1 26 Zn 0.49438659 0.82829759 0.28355806 1 27 Zn 0.99430913 0.49502054 0.28346956 1 28 Zn 0.49433265 0.49459999 0.28371962 1 29 Zn 0.99441876 0.16163452 0.28331780 1 30 Zn 0.18613584 0.16106058 0.28656142 2 31 O 0.68674768 0.82861118 0.28811982 2 32 O 0.18643388 0.82860110 0.28641199 2 33 O 0.68739110 0.49490684 0.28763607 2 34 O 0.18607725 0.49543692 0.28650272 2 35 O 0.68677433 0.16305666 0.28671463 2 36 O 0.24348946 0.99494609 0.25170210 1 37 Zn 0.43559978 0.99524772 0.25179585 2 38 O 0.74200622 0.66241651 0.25202946 1 39 Zn 0.93417056 0.66150836 0.25187744 2 40 O 0.24329894 0.66169884 0.25175531 1 41 Zn 0.43550993 0.66151650 0.25183091 2 42 O 0.74360002 0.32903024 0.25171800 1 43 Zn 0.93541312 0.32855562 0.25179830 2 44 O 0.24271286 0.32827924 0.25190467 1 45 Zn 0.43484689 0.32868133 0.25186989 2 46 O 0.74211328 0.99428197 0.25198366 1 47 Zn 0.93419288 0.99525780 0.25182816 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 0.66093433 0.32606195 0.44568418 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 0.6004 D Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6601 -92230.6885 -92230.6979 0.0131 -3.5309 Dipole moment in unit cell = 0.0000 0.0000 1.6827 D Electric field for dipole correction = -0.000000 -0.000000 -0.000811 Ry/Bohr/e siesta: 2 -92230.7003 -92230.6522 -92230.6614 0.0650 -3.6332 Dipole moment in unit cell = 0.0000 0.0000 0.6967 D Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e siesta: 3 -92230.6595 -92230.6854 -92230.7009 0.0118 -3.5359 Dipole moment in unit cell = 0.0000 0.0000 0.6915 D Electric field for dipole correction = -0.000000 -0.000000 -0.000333 Ry/Bohr/e siesta: 4 -92230.6595 -92230.6854 -92230.6948 0.0118 -3.5356 Dipole moment in unit cell = 0.0000 0.0000 0.6600 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 5 -92230.6595 -92230.6638 -92230.6731 0.0020 -3.5319 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: 6 -92230.6595 -92230.6637 -92230.6732 0.0020 -3.5317 Dipole moment in unit cell = 0.0000 0.0000 0.6772 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 7 -92230.6594 -92230.6597 -92230.6691 0.0003 -3.5348 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: E_KS(eV) = -92230.6597 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.984080 -4.691624 -1.474896 ---------------------------------------- Max 1.386603 Res 0.345834 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.199356 constrained Stress-tensor-Voigt (kbar): -24.48 -33.26 -16.95 -0.07 -0.41 1.01 (Free)E + p*V (eV/cell) -92183.4290 Target enthalpy (eV/cell) -92230.6691 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 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.181 0.226 2 11.219 0.462 0.215 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.237 0.178 0.222 3 11.255 0.490 0.213 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.229 4 11.300 0.550 0.198 1.981 1.970 1.973 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.235 0.205 0.206 5 11.224 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.181 0.225 6 11.219 0.461 0.216 1.979 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.223 13 11.214 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.223 15 11.223 0.385 0.220 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.223 17 11.214 0.365 0.229 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.199 0.380 0.223 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.221 21 11.213 0.347 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.223 23 11.192 0.375 0.223 1.983 1.975 1.974 1.980 1.974 0.004 0.006 0.007 0.005 0.006 0.221 0.238 0.221 25 11.186 0.362 0.228 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 26 11.195 0.361 0.228 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.197 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.227 0.230 28 11.197 0.362 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 29 11.188 0.365 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.224 0.225 30 11.196 0.361 0.229 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.230 37 11.195 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.204 0.394 0.207 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.195 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.192 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.200 0.391 0.208 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.226 49 11.168 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 51 11.168 0.324 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 52 11.168 0.322 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 53 11.169 0.324 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 54 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 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 0.228 0.229 63 11.155 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.229 0.228 0.229 65 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 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 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 0.244 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 11.192 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 11.209 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 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 11.208 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.896 -0.051 1.702 1.844 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.887 -0.047 1.705 1.845 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.781 1.854 -0.038 1.746 1.806 1.681 -0.095 -0.112 -0.091 0.006 0.004 0.008 0.005 0.006 10 6.772 1.897 -0.052 1.704 1.865 1.623 -0.084 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.785 1.892 -0.050 1.700 1.854 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.775 1.889 -0.048 1.707 1.839 1.649 -0.083 -0.135 -0.075 0.007 0.006 0.007 0.007 0.005 14 6.816 1.872 -0.051 1.734 1.727 1.809 -0.097 -0.100 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.813 1.870 -0.050 1.727 1.754 1.787 -0.096 -0.103 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.732 1.743 1.788 -0.095 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.802 1.871 -0.048 1.729 1.754 1.768 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.816 1.872 -0.051 1.732 1.728 1.810 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.803 1.870 -0.048 1.730 1.754 1.769 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.797 1.862 -0.042 1.760 1.733 1.759 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 33 6.807 1.861 -0.043 1.766 1.745 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.811 1.862 -0.044 1.774 1.729 1.770 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.044 1.772 1.735 1.770 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.828 1.859 -0.045 1.761 1.762 1.774 -0.104 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.827 1.858 -0.044 1.761 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.828 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.830 1.859 -0.045 1.762 1.763 1.774 -0.104 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.859 -0.045 1.761 1.763 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.828 1.858 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.833 1.857 -0.045 1.768 1.759 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.768 1.754 1.781 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.833 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 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 59 6.832 1.857 -0.045 1.767 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.755 1.781 -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 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 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 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 1.762 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 1.876 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 2.556 1.642 0.010 0.113 0.391 0.165 0.012 0.024 0.024 0.006 0.046 0.053 0.055 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 14. Mean atomic displacement = 0.0112 * Maximum dynamic memory allocated = 894 MB siesta: ============================== Begin CG move = 35 ============================== outcoor: Atomic coordinates (fractional): 1.00527281 0.66162657 0.37366553 1 1 Zn 0.50500130 0.66275996 0.37595736 1 2 Zn 1.01893600 0.32825227 0.37345933 1 3 Zn 0.46399519 0.32803493 0.38121515 1 4 Zn 1.00490439 0.99491225 0.37364141 1 5 Zn 0.50555525 0.99409608 0.37545148 1 6 Zn 0.68515220 0.66098746 0.38955003 2 7 O 0.18407306 0.66270001 0.38686490 2 8 O 0.67079966 0.33044428 0.38702350 2 9 O 0.20127065 0.32730384 0.38468707 2 10 O 0.68614490 1.00075404 0.38796518 2 11 O 0.18356047 0.99161728 0.38718726 2 12 O 0.23609345 0.15200497 0.35241706 1 13 Zn 0.43163113 0.15910029 0.34897466 2 14 O 0.73536222 0.82909186 0.35560310 1 15 Zn 0.92829266 0.82811323 0.34874676 2 16 O 0.23580967 0.82778584 0.35280252 1 17 Zn 0.43105252 0.82848517 0.34914740 2 18 O 0.73616394 0.50429977 0.35232602 1 19 Zn 0.93040028 0.49137152 0.34977001 2 20 O 0.23629111 0.50201307 0.35230322 1 21 Zn 0.43225866 0.49764034 0.34907715 2 22 O 0.73616246 0.16083897 0.35201075 1 23 Zn 0.93093924 0.16561237 0.34958824 2 24 O 0.49437629 0.16216983 0.28375871 1 25 Zn 0.99436401 0.82823488 0.28333778 1 26 Zn 0.49466419 0.82823238 0.28354514 1 27 Zn 0.99432556 0.49491202 0.28345980 1 28 Zn 0.49443444 0.49447758 0.28383961 1 29 Zn 0.99444683 0.16155440 0.28337284 1 30 Zn 0.18626377 0.16110323 0.28647042 2 31 O 0.68683020 0.82841805 0.28816085 2 32 O 0.18619224 0.82840565 0.28651992 2 33 O 0.68695412 0.49491611 0.28750175 2 34 O 0.18618700 0.49539262 0.28642488 2 35 O 0.68657887 0.16303374 0.28687335 2 36 O 0.24342354 0.99485958 0.25181077 1 37 Zn 0.43596922 0.99532964 0.25189284 2 38 O 0.74162772 0.66232504 0.25202325 1 39 Zn 0.93425196 0.66141705 0.25189606 2 40 O 0.24330340 0.66171112 0.25181651 1 41 Zn 0.43592516 0.66130080 0.25192946 2 42 O 0.74330097 0.32885468 0.25177852 1 43 Zn 0.93521000 0.32853658 0.25179874 2 44 O 0.24278543 0.32822779 0.25192981 1 45 Zn 0.43551067 0.32858832 0.25192293 2 46 O 0.74175193 0.99444009 0.25201916 1 47 Zn 0.93431672 0.99513495 0.25186160 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 0.66253456 0.32557868 0.44613770 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 0.9482 D Electric field for dipole correction = -0.000000 -0.000000 -0.000457 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6792 -92230.5547 -92230.5641 0.0291 -3.5487 Dipole moment in unit cell = -0.0000 -0.0000 -2.3795 D Electric field for dipole correction = 0.000000 0.000000 0.001147 Ry/Bohr/e siesta: 2 -92231.0957 -92230.6280 -92230.6377 0.0879 -3.6790 Dipole moment in unit cell = 0.0000 0.0000 0.6661 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: 3 -92230.6765 -92230.5663 -92230.5750 0.0267 -3.5318 Dipole moment in unit cell = 0.0000 0.0000 0.6741 D Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e siesta: 4 -92230.6764 -92230.5669 -92230.5761 0.0265 -3.5323 Dipole moment in unit cell = 0.0000 0.0000 0.6240 D Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e siesta: 5 -92230.6758 -92230.6384 -92230.6476 0.0088 -3.5363 Dipole moment in unit cell = 0.0000 0.0000 0.6894 D Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e siesta: 6 -92230.6754 -92230.6403 -92230.6496 0.0083 -3.5399 Dipole moment in unit cell = 0.0000 0.0000 0.6481 D Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e siesta: 7 -92230.6752 -92230.6643 -92230.6737 0.0024 -3.5341 Dipole moment in unit cell = 0.0000 0.0000 0.6872 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 8 -92230.6750 -92230.6670 -92230.6762 0.0017 -3.5361 Dipole moment in unit cell = 0.0000 0.0000 0.6809 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 9 -92230.6748 -92230.6738 -92230.6830 0.0003 -3.5359 Dipole moment in unit cell = 0.0000 0.0000 0.6786 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: E_KS(eV) = -92230.6739 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.896643 -4.614964 -1.258748 ---------------------------------------- Max 1.386802 Res 0.346260 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.247069 constrained Stress-tensor-Voigt (kbar): -24.11 -33.20 -16.72 -0.08 -0.46 1.03 (Free)E + p*V (eV/cell) -92183.8591 Target enthalpy (eV/cell) -92230.6831 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 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.181 0.226 2 11.221 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.222 3 11.255 0.490 0.213 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.229 4 11.298 0.549 0.197 1.981 1.969 1.973 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.235 0.204 0.206 5 11.222 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.225 6 11.221 0.464 0.214 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.224 13 11.215 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.222 15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.222 17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.201 0.384 0.221 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.221 21 11.214 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.223 23 11.195 0.380 0.220 1.983 1.975 1.974 1.980 1.974 0.004 0.006 0.007 0.005 0.006 0.221 0.237 0.221 25 11.185 0.360 0.229 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 26 11.193 0.359 0.229 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.197 0.367 0.226 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.227 0.230 28 11.197 0.363 0.228 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 29 11.185 0.362 0.228 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.233 0.224 0.225 30 11.197 0.363 0.228 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 37 11.196 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.203 0.393 0.207 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.196 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.192 0.379 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.201 0.392 0.207 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.225 49 11.168 0.324 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 50 11.168 0.325 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 0.226 51 11.169 0.324 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 52 11.168 0.323 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 53 11.169 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.168 0.324 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 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 0.228 0.229 63 11.155 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 0.228 0.229 65 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 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 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 0.244 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 11.192 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 11.209 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 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 11.208 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.896 -0.051 1.703 1.843 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.047 1.706 1.843 1.649 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.783 1.854 -0.038 1.746 1.807 1.682 -0.095 -0.113 -0.090 0.006 0.003 0.008 0.005 0.006 10 6.771 1.897 -0.052 1.705 1.865 1.622 -0.084 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.783 1.892 -0.050 1.699 1.854 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.776 1.889 -0.047 1.706 1.841 1.650 -0.083 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.817 1.873 -0.051 1.735 1.726 1.811 -0.096 -0.100 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.813 1.870 -0.049 1.726 1.754 1.787 -0.096 -0.103 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.871 -0.049 1.732 1.740 1.789 -0.095 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.802 1.870 -0.048 1.729 1.755 1.768 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.816 1.873 -0.051 1.734 1.725 1.811 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.803 1.870 -0.048 1.729 1.754 1.769 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.767 1.745 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.798 1.862 -0.042 1.760 1.733 1.760 -0.102 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.808 1.861 -0.044 1.766 1.745 1.757 -0.104 -0.106 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.774 1.730 1.771 -0.106 -0.102 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.810 1.862 -0.044 1.767 1.745 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.044 1.772 1.734 1.770 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.828 1.859 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.827 1.858 -0.044 1.761 1.761 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.827 1.859 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.830 1.858 -0.045 1.762 1.763 1.774 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.827 1.858 -0.044 1.761 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.832 1.857 -0.045 1.768 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.755 1.781 -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 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 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 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 1.876 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 2.553 1.643 0.010 0.114 0.391 0.163 0.012 0.023 0.023 0.006 0.046 0.053 0.055 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 895 MB siesta: ============================== Begin CG move = 36 ============================== outcoor: Atomic coordinates (fractional): 1.00510406 0.66114896 0.37365946 1 1 Zn 0.50403978 0.66202649 0.37723447 1 2 Zn 1.01925341 0.32827993 0.37342882 1 3 Zn 0.46373950 0.32789890 0.38169808 1 4 Zn 1.00459739 0.99506411 0.37358344 1 5 Zn 0.50460867 0.99473454 0.37625210 1 6 Zn 0.68503361 0.66065196 0.38986150 2 7 O 0.18390072 0.66294580 0.38705269 2 8 O 0.67172539 0.33116120 0.38797553 2 9 O 0.20195673 0.32839145 0.38453363 2 10 O 0.68582134 1.00004824 0.38827960 2 11 O 0.18375414 0.99281588 0.38683213 2 12 O 0.23678326 0.15246188 0.35221669 1 13 Zn 0.43293010 0.16036180 0.34919033 2 14 O 0.73535496 0.82867863 0.35524346 1 15 Zn 0.92870362 0.82799045 0.34867591 2 16 O 0.23623194 0.82813369 0.35275392 1 17 Zn 0.43172844 0.82830488 0.34953808 2 18 O 0.73584766 0.50386126 0.35238129 1 19 Zn 0.93028577 0.49136620 0.34990948 2 20 O 0.23708103 0.50346063 0.35203893 1 21 Zn 0.43367038 0.49680403 0.34926089 2 22 O 0.73578456 0.16210709 0.35270885 1 23 Zn 0.93122380 0.16582014 0.34991614 2 24 O 0.49491344 0.16219262 0.28390287 1 25 Zn 0.99478165 0.82812257 0.28315388 1 26 Zn 0.49510836 0.82812803 0.28352447 1 27 Zn 0.99435185 0.49473839 0.28344420 1 28 Zn 0.49459731 0.49428172 0.28403159 1 29 Zn 0.99449175 0.16142621 0.28346091 1 30 Zn 0.18646846 0.16117148 0.28632483 2 31 O 0.68696223 0.82810904 0.28822648 2 32 O 0.18580562 0.82809293 0.28669262 2 33 O 0.68625495 0.49493095 0.28728684 2 34 O 0.18636261 0.49532174 0.28630034 2 35 O 0.68626614 0.16299707 0.28712730 2 36 O 0.24331806 0.99472116 0.25198465 1 37 Zn 0.43656032 0.99546072 0.25204801 2 38 O 0.74102212 0.66217869 0.25201333 1 39 Zn 0.93438220 0.66127094 0.25192585 2 40 O 0.24331053 0.66173077 0.25191443 1 41 Zn 0.43658952 0.66095567 0.25208715 2 42 O 0.74282250 0.32857377 0.25187535 1 43 Zn 0.93488502 0.32850612 0.25179946 2 44 O 0.24290155 0.32814546 0.25197003 1 45 Zn 0.43657273 0.32843952 0.25200779 2 46 O 0.74117377 0.99469308 0.25207596 1 47 Zn 0.93451485 0.99493840 0.25191511 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 0.66509492 0.32480543 0.44686334 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 1.1591 D Electric field for dipole correction = -0.000000 -0.000000 -0.000559 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6719 -92230.4655 -92230.4748 0.0312 -3.5645 Dipole moment in unit cell = -0.0000 -0.0000 -4.5222 D Electric field for dipole correction = 0.000000 0.000000 0.002180 Ry/Bohr/e siesta: 2 -92231.7000 -92230.5168 -92230.5268 0.1002 -3.9451 Dipole moment in unit cell = 0.0000 0.0000 0.5592 D Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e siesta: 3 -92230.6631 -92230.4882 -92230.4968 0.0279 -3.5281 Dipole moment in unit cell = 0.0000 0.0000 0.6441 D Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e siesta: 4 -92230.6623 -92230.4867 -92230.4956 0.0282 -3.5318 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: 5 -92230.6660 -92230.5279 -92230.5369 0.0244 -3.5238 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: 6 -92230.6604 -92230.6056 -92230.6145 0.0084 -3.5453 Dipole moment in unit cell = 0.0000 0.0000 0.6329 D Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e siesta: 7 -92230.6601 -92230.6088 -92230.6180 0.0079 -3.5411 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: 8 -92230.6591 -92230.6468 -92230.6560 0.0018 -3.5385 Dipole moment in unit cell = 0.0000 0.0000 0.6872 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 9 -92230.6589 -92230.6484 -92230.6576 0.0015 -3.5384 Dipole moment in unit cell = 0.0000 0.0000 0.6842 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: 10 -92230.6587 -92230.6567 -92230.6658 0.0005 -3.5389 Dipole moment in unit cell = 0.0000 0.0000 0.6763 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: E_KS(eV) = -92230.6575 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.906622 -4.658845 -1.614270 ---------------------------------------- Max 1.387300 Res 0.352078 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.342993 constrained Stress-tensor-Voigt (kbar): -23.36 -33.10 -16.31 -0.09 -0.51 0.99 (Free)E + p*V (eV/cell) -92184.6362 Target enthalpy (eV/cell) -92230.6667 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 0.463 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 2 11.223 0.472 0.209 1.980 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.222 3 11.255 0.489 0.213 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.236 0.181 0.230 4 11.295 0.548 0.196 1.981 1.969 1.973 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.235 0.203 0.205 5 11.220 0.463 0.213 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.225 6 11.223 0.469 0.210 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.224 13 11.216 0.352 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.222 15 11.223 0.392 0.214 1.983 1.975 1.977 1.983 1.974 0.003 0.006 0.007 0.004 0.005 0.238 0.241 0.221 17 11.217 0.370 0.226 1.983 1.974 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.222 19 11.203 0.390 0.218 1.983 1.974 1.975 1.980 1.975 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.221 21 11.217 0.352 0.241 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.246 0.243 0.223 23 11.200 0.389 0.216 1.983 1.975 1.975 1.981 1.974 0.004 0.006 0.007 0.005 0.006 0.222 0.237 0.220 25 11.182 0.357 0.231 1.981 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 26 11.191 0.356 0.231 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.229 27 11.198 0.371 0.224 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.227 0.229 28 11.198 0.365 0.228 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 29 11.181 0.356 0.231 1.981 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.224 0.225 30 11.199 0.367 0.227 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 37 11.198 0.385 0.212 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.201 0.392 0.208 1.982 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.226 41 11.197 0.384 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.192 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.196 0.385 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.396 0.206 1.982 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.225 49 11.169 0.325 0.244 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.169 0.325 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 0.226 51 11.169 0.325 0.244 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.168 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 0.228 0.226 53 11.168 0.324 0.245 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 11.169 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 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 0.228 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 11.155 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 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 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 0.244 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 11.192 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 11.209 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 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 11.208 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.778 1.896 -0.051 1.705 1.840 1.659 -0.085 -0.138 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.775 1.889 -0.047 1.707 1.841 1.649 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.786 1.855 -0.038 1.747 1.810 1.684 -0.095 -0.115 -0.090 0.006 0.003 0.008 0.005 0.006 10 6.769 1.896 -0.052 1.705 1.864 1.621 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.780 1.892 -0.049 1.698 1.854 1.659 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.047 1.706 1.843 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.736 1.724 1.813 -0.096 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.870 -0.049 1.724 1.754 1.787 -0.095 -0.103 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.806 1.871 -0.048 1.730 1.736 1.789 -0.095 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.802 1.870 -0.048 1.729 1.756 1.767 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.816 1.873 -0.051 1.736 1.721 1.813 -0.097 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.803 1.871 -0.048 1.727 1.755 1.770 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.810 1.862 -0.045 1.767 1.746 1.759 -0.104 -0.106 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.762 1.733 1.762 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.809 1.861 -0.044 1.767 1.746 1.758 -0.104 -0.106 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.044 1.773 1.731 1.772 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.810 1.862 -0.045 1.767 1.746 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.813 1.862 -0.044 1.771 1.734 1.770 -0.106 -0.103 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.826 1.859 -0.045 1.760 1.760 1.774 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.826 1.858 -0.044 1.759 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.827 1.859 -0.045 1.760 1.760 1.774 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 44 6.829 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.761 1.760 1.776 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.826 1.858 -0.044 1.759 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.831 1.857 -0.044 1.767 1.758 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.768 1.754 1.782 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.767 1.758 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.006 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 6.832 1.857 -0.045 1.768 1.754 1.781 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 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 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 1.876 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 2.549 1.643 0.010 0.114 0.391 0.160 0.012 0.022 0.023 0.006 0.046 0.053 0.055 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 896 MB siesta: ============================== Begin CG move = 37 ============================== outcoor: Atomic coordinates (fractional): 1.00523626 0.66152314 0.37366421 1 1 Zn 0.50479307 0.66260112 0.37623394 1 2 Zn 1.01900474 0.32825826 0.37345272 1 3 Zn 0.46393982 0.32800547 0.38131973 1 4 Zn 1.00483791 0.99494514 0.37362886 1 5 Zn 0.50535025 0.99423435 0.37562487 1 6 Zn 0.68512652 0.66091480 0.38961748 2 7 O 0.18403573 0.66275324 0.38690557 2 8 O 0.67100014 0.33059954 0.38722968 2 9 O 0.20141923 0.32753938 0.38465384 2 10 O 0.68607483 1.00060119 0.38803327 2 11 O 0.18360242 0.99187686 0.38711035 2 12 O 0.23624284 0.15210392 0.35237367 1 13 Zn 0.43191244 0.15937348 0.34902136 2 14 O 0.73536065 0.82900237 0.35552521 1 15 Zn 0.92838166 0.82808664 0.34873142 2 16 O 0.23590112 0.82786117 0.35279199 1 17 Zn 0.43119890 0.82844612 0.34923201 2 18 O 0.73609545 0.50420481 0.35233799 1 19 Zn 0.93037548 0.49137036 0.34980021 2 20 O 0.23646218 0.50232656 0.35224598 1 21 Zn 0.43256439 0.49745922 0.34911694 2 22 O 0.73608062 0.16111360 0.35216193 1 23 Zn 0.93100086 0.16565736 0.34965925 2 24 O 0.49449262 0.16217477 0.28378993 1 25 Zn 0.99445446 0.82821056 0.28329796 1 26 Zn 0.49476038 0.82820978 0.28354066 1 27 Zn 0.99433125 0.49487442 0.28345642 1 28 Zn 0.49446971 0.49443516 0.28388119 1 29 Zn 0.99445656 0.16152664 0.28339192 1 30 Zn 0.18630810 0.16111801 0.28643889 2 31 O 0.68685879 0.82835113 0.28817506 2 32 O 0.18610851 0.82833793 0.28655732 2 33 O 0.68680270 0.49491932 0.28745521 2 34 O 0.18622503 0.49537727 0.28639791 2 35 O 0.68651115 0.16302580 0.28692835 2 36 O 0.24340069 0.99482960 0.25184843 1 37 Zn 0.43609723 0.99535803 0.25192644 2 38 O 0.74149657 0.66229335 0.25202110 1 39 Zn 0.93428016 0.66138541 0.25190251 2 40 O 0.24330495 0.66171538 0.25183772 1 41 Zn 0.43606904 0.66122606 0.25196361 2 42 O 0.74319735 0.32879385 0.25179949 1 43 Zn 0.93513962 0.32852998 0.25179890 2 44 O 0.24281058 0.32820996 0.25193852 1 45 Zn 0.43574067 0.32855610 0.25194130 2 46 O 0.74162673 0.99449488 0.25203146 1 47 Zn 0.93435963 0.99509239 0.25187319 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 0.66308904 0.32541122 0.44629485 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 0.3508 D Electric field for dipole correction = -0.000000 -0.000000 -0.000169 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6854 -92230.8196 -92230.8288 0.0178 -3.5276 Dipole moment in unit cell = 0.0000 0.0000 4.6269 D Electric field for dipole correction = -0.000000 -0.000000 -0.002230 Ry/Bohr/e siesta: 2 -92231.2893 -92230.5850 -92230.5940 0.3408 -3.9985 Dipole moment in unit cell = 0.0000 0.0000 0.5671 D Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e siesta: 3 -92230.6799 -92230.8105 -92230.8379 0.0168 -3.5357 Dipole moment in unit cell = 0.0000 0.0000 0.6593 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 4 -92230.6787 -92230.8052 -92230.8144 0.0162 -3.5401 Dipole moment in unit cell = 0.0000 0.0000 0.7076 D Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e siesta: 5 -92230.6770 -92230.7757 -92230.7850 0.0124 -3.5395 Dipole moment in unit cell = 0.0000 0.0000 0.6909 D Electric field for dipole correction = -0.000000 -0.000000 -0.000333 Ry/Bohr/e siesta: 6 -92230.6776 -92230.7175 -92230.7268 0.0052 -3.5322 Dipole moment in unit cell = 0.0000 0.0000 0.6457 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 7 -92230.6770 -92230.6871 -92230.6963 0.0031 -3.5347 Dipole moment in unit cell = 0.0000 0.0000 0.6832 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: 8 -92230.6768 -92230.6848 -92230.6940 0.0014 -3.5371 Dipole moment in unit cell = 0.0000 0.0000 0.6824 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: 9 -92230.6765 -92230.6774 -92230.6866 0.0004 -3.5366 Dipole moment in unit cell = 0.0000 0.0000 0.6760 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: E_KS(eV) = -92230.6768 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.894116 -4.606153 -1.289221 ---------------------------------------- Max 1.387273 Res 0.346889 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.235523 constrained Stress-tensor-Voigt (kbar): -23.95 -33.20 -16.63 -0.08 -0.46 1.02 (Free)E + p*V (eV/cell) -92184.0213 Target enthalpy (eV/cell) -92230.6861 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 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.181 0.226 2 11.221 0.467 0.212 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.222 3 11.255 0.490 0.213 1.977 1.982 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.230 4 11.297 0.549 0.197 1.981 1.969 1.973 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.235 0.204 0.205 5 11.222 0.464 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.225 6 11.221 0.465 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.224 13 11.215 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.222 15 11.223 0.389 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.222 17 11.216 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.222 19 11.201 0.385 0.220 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.221 21 11.215 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.223 23 11.196 0.382 0.219 1.983 1.975 1.974 1.980 1.974 0.004 0.006 0.007 0.005 0.006 0.221 0.237 0.220 25 11.184 0.359 0.230 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 26 11.193 0.359 0.230 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.198 0.368 0.225 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.227 0.230 28 11.197 0.364 0.228 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 29 11.184 0.361 0.229 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.225 30 11.197 0.364 0.228 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 37 11.197 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.202 0.392 0.208 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.197 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.192 0.379 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.195 0.384 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.201 0.393 0.207 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.225 49 11.169 0.324 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 50 11.168 0.325 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 0.226 51 11.169 0.324 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 52 11.168 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 0.228 0.226 53 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.168 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 61 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 0.228 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 11.155 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 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 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 0.244 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 11.192 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 11.209 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 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 11.208 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.896 -0.051 1.703 1.842 1.660 -0.085 -0.138 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.776 1.888 -0.047 1.706 1.843 1.649 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.784 1.855 -0.038 1.746 1.808 1.683 -0.095 -0.113 -0.090 0.006 0.003 0.008 0.005 0.006 10 6.770 1.896 -0.052 1.705 1.865 1.622 -0.084 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.892 -0.050 1.699 1.854 1.660 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.776 1.888 -0.047 1.706 1.841 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.817 1.873 -0.051 1.735 1.726 1.811 -0.096 -0.100 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.813 1.870 -0.049 1.725 1.754 1.787 -0.095 -0.103 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.809 1.871 -0.049 1.731 1.739 1.788 -0.095 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.802 1.871 -0.048 1.729 1.755 1.767 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.816 1.873 -0.051 1.734 1.725 1.812 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.803 1.871 -0.048 1.728 1.754 1.769 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.810 1.862 -0.044 1.767 1.745 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.799 1.862 -0.043 1.761 1.733 1.761 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.808 1.861 -0.044 1.767 1.746 1.757 -0.104 -0.106 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.773 1.730 1.771 -0.106 -0.102 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.810 1.862 -0.045 1.767 1.745 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.044 1.772 1.734 1.770 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.827 1.858 -0.044 1.760 1.761 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.858 -0.045 1.762 1.763 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.827 1.858 -0.044 1.760 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.767 1.758 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.768 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.755 1.781 -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 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 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 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 1.876 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.876 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 1.876 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 2.553 1.643 0.010 0.114 0.391 0.162 0.012 0.023 0.023 0.006 0.046 0.053 0.055 0.015 mulliken: Qtot = 867.000 cgvc: Finished line minimization 15. Mean atomic displacement = 0.0151 * Maximum dynamic memory allocated = 896 MB siesta: ============================== Begin CG move = 38 ============================== outcoor: Atomic coordinates (fractional): 1.00517936 0.66162847 0.37372266 1 1 Zn 0.50465615 0.66231483 0.37756980 1 2 Zn 1.01994062 0.32846730 0.37352237 1 3 Zn 0.46443382 0.32835458 0.38133611 1 4 Zn 1.00481566 0.99458522 0.37366280 1 5 Zn 0.50524006 0.99428322 0.37675295 1 6 Zn 0.68519233 0.66045094 0.38970702 2 7 O 0.18428399 0.66315731 0.38696382 2 8 O 0.67166429 0.33137020 0.38771078 2 9 O 0.20192145 0.32829507 0.38446709 2 10 O 0.68578479 1.00021083 0.38816005 2 11 O 0.18393323 0.99292864 0.38680266 2 12 O 0.23648359 0.15281225 0.35227091 1 13 Zn 0.43313851 0.15982952 0.34903636 2 14 O 0.73516467 0.82872215 0.35576715 1 15 Zn 0.92874197 0.82797559 0.34875571 2 16 O 0.23611795 0.82797826 0.35297473 1 17 Zn 0.43225000 0.82803083 0.34967245 2 18 O 0.73564774 0.50405416 0.35234310 1 19 Zn 0.93007074 0.49117802 0.34990979 2 20 O 0.23676491 0.50372638 0.35220057 1 21 Zn 0.43379503 0.49726964 0.34922127 2 22 O 0.73577715 0.16092540 0.35245373 1 23 Zn 0.93082551 0.16595557 0.34989447 2 24 O 0.49447007 0.16206462 0.28381875 1 25 Zn 0.99405927 0.82812898 0.28335810 1 26 Zn 0.49482679 0.82818552 0.28372753 1 27 Zn 0.99410063 0.49488075 0.28351663 1 28 Zn 0.49441727 0.49443482 0.28396812 1 29 Zn 0.99413738 0.16153647 0.28349289 1 30 Zn 0.18633728 0.16123637 0.28637498 2 31 O 0.68697978 0.82821713 0.28824417 2 32 O 0.18623350 0.82815373 0.28667085 2 33 O 0.68663936 0.49478720 0.28725094 2 34 O 0.18623128 0.49533667 0.28633480 2 35 O 0.68685939 0.16297470 0.28725456 2 36 O 0.24354550 0.99450972 0.25184056 1 37 Zn 0.43616897 0.99537402 0.25206488 2 38 O 0.74117107 0.66234432 0.25198545 1 39 Zn 0.93410691 0.66119609 0.25192712 2 40 O 0.24357489 0.66189047 0.25181006 1 41 Zn 0.43616676 0.66109559 0.25205796 2 42 O 0.74291578 0.32851829 0.25185201 1 43 Zn 0.93482140 0.32828287 0.25188065 2 44 O 0.24341617 0.32816962 0.25189542 1 45 Zn 0.43594985 0.32835524 0.25196813 2 46 O 0.74129716 0.99447173 0.25210312 1 47 Zn 0.93419788 0.99515085 0.25193683 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 0.66493205 0.32476657 0.44697289 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 1.3395 D Electric field for dipole correction = -0.000000 -0.000000 -0.000646 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6993 -92230.5028 -92230.5121 0.0314 -3.5513 Dipole moment in unit cell = -0.0000 -0.0000 -5.3624 D Electric field for dipole correction = 0.000000 0.000000 0.002584 Ry/Bohr/e siesta: 2 -92232.0248 -92230.4837 -92230.4944 0.1066 -4.0556 Dipole moment in unit cell = 0.0000 0.0000 0.5886 D Electric field for dipole correction = -0.000000 -0.000000 -0.000284 Ry/Bohr/e siesta: 3 -92230.6888 -92230.5250 -92230.5336 0.0280 -3.5102 Dipole moment in unit cell = 0.0000 0.0000 0.7543 D Electric field for dipole correction = -0.000000 -0.000000 -0.000364 Ry/Bohr/e siesta: 4 -92230.6866 -92230.5221 -92230.5310 0.0285 -3.5160 Dipole moment in unit cell = 0.0000 0.0000 0.5563 D Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e siesta: 5 -92230.6887 -92230.5354 -92230.5445 0.0261 -3.5121 Dipole moment in unit cell = 0.0000 0.0000 0.7597 D Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e siesta: 6 -92230.6859 -92230.6146 -92230.6236 0.0118 -3.5438 Dipole moment in unit cell = 0.0000 0.0000 0.8599 D Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e siesta: 7 -92230.6850 -92230.6357 -92230.6448 0.0080 -3.5459 Dipole moment in unit cell = 0.0000 0.0000 0.7321 D Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e siesta: 8 -92230.6841 -92230.6664 -92230.6756 0.0027 -3.5298 Dipole moment in unit cell = 0.0000 0.0000 0.7479 D Electric field for dipole correction = -0.000000 -0.000000 -0.000360 Ry/Bohr/e siesta: 9 -92230.6839 -92230.6704 -92230.6796 0.0020 -3.5294 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: 10 -92230.6836 -92230.6797 -92230.6888 0.0011 -3.5292 Dipole moment in unit cell = 0.0000 0.0000 0.7713 D Electric field for dipole correction = -0.000000 -0.000000 -0.000372 Ry/Bohr/e siesta: 11 -92230.6836 -92230.6819 -92230.6911 0.0005 -3.5294 Dipole moment in unit cell = 0.0000 0.0000 0.7649 D Electric field for dipole correction = -0.000000 -0.000000 -0.000369 Ry/Bohr/e siesta: E_KS(eV) = -92230.6821 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.122870 -4.612151 -2.110013 ---------------------------------------- Max 1.387540 Res 0.346918 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.280648 constrained Stress-tensor-Voigt (kbar): -23.47 -33.02 -16.12 -0.07 -0.39 1.07 (Free)E + p*V (eV/cell) -92184.7651 Target enthalpy (eV/cell) -92230.6913 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 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 2 11.223 0.471 0.209 1.980 1.979 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.222 3 11.256 0.490 0.213 1.977 1.983 1.972 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.230 4 11.295 0.548 0.196 1.981 1.969 1.973 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.236 0.202 0.206 5 11.223 0.465 0.213 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.223 0.470 0.210 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.223 13 11.214 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.222 15 11.222 0.391 0.216 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.221 17 11.217 0.370 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.222 19 11.200 0.386 0.219 1.983 1.974 1.975 1.980 1.975 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.221 21 11.216 0.352 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 23 11.196 0.383 0.219 1.983 1.975 1.974 1.981 1.974 0.004 0.006 0.007 0.005 0.006 0.220 0.237 0.220 25 11.183 0.359 0.230 1.981 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.224 0.226 26 11.193 0.360 0.229 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.198 0.373 0.223 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.229 28 11.198 0.366 0.227 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 29 11.183 0.360 0.229 1.981 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.224 0.225 30 11.198 0.366 0.227 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 37 11.197 0.384 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.201 0.391 0.208 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.192 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.195 0.383 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.394 0.206 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.225 49 11.169 0.325 0.244 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 50 11.168 0.325 0.244 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 11.169 0.325 0.244 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 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.168 0.324 0.245 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 11.168 0.325 0.244 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 61 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 0.228 0.229 63 11.155 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 0.228 0.229 65 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 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 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 0.244 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 11.192 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 11.209 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 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 0.169 0.229 95 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.783 1.895 -0.051 1.706 1.844 1.662 -0.086 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.707 1.843 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.780 1.853 -0.037 1.746 1.804 1.682 -0.095 -0.112 -0.090 0.006 0.003 0.008 0.005 0.006 10 6.772 1.896 -0.052 1.706 1.866 1.622 -0.085 -0.135 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.785 1.891 -0.050 1.699 1.857 1.662 -0.086 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.887 -0.047 1.706 1.845 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.815 1.873 -0.051 1.735 1.721 1.813 -0.096 -0.099 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.725 1.753 1.788 -0.095 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.805 1.871 -0.048 1.731 1.733 1.790 -0.095 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.800 1.870 -0.048 1.728 1.754 1.766 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.815 1.873 -0.051 1.735 1.720 1.813 -0.096 -0.099 -0.116 0.008 0.006 0.006 0.008 0.006 24 6.801 1.870 -0.048 1.727 1.754 1.768 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.767 1.745 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.760 1.733 1.761 -0.102 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.807 1.861 -0.043 1.766 1.744 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.044 1.773 1.731 1.772 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.813 1.862 -0.044 1.771 1.732 1.771 -0.106 -0.102 -0.105 0.007 0.006 0.006 0.008 0.006 38 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.826 1.858 -0.044 1.760 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.859 -0.045 1.762 1.762 1.775 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.826 1.858 -0.044 1.760 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.767 1.758 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.758 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.754 1.781 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 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 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 1.876 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 2.557 1.651 0.010 0.113 0.392 0.160 0.012 0.023 0.022 0.006 0.046 0.053 0.055 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 897 MB siesta: ============================== Begin CG move = 39 ============================== outcoor: Atomic coordinates (fractional): 1.00519963 0.66159095 0.37370184 1 1 Zn 0.50470492 0.66241680 0.37709398 1 2 Zn 1.01960727 0.32839284 0.37349756 1 3 Zn 0.46425786 0.32823023 0.38133027 1 4 Zn 1.00482359 0.99471342 0.37365071 1 5 Zn 0.50527931 0.99426581 0.37635114 1 6 Zn 0.68516889 0.66061616 0.38967513 2 7 O 0.18419556 0.66301339 0.38694307 2 8 O 0.67142772 0.33109570 0.38753942 2 9 O 0.20174256 0.32802591 0.38453361 2 10 O 0.68588810 1.00034987 0.38811489 2 11 O 0.18381540 0.99255401 0.38691226 2 12 O 0.23639783 0.15255995 0.35230751 1 13 Zn 0.43270180 0.15966708 0.34903102 2 14 O 0.73523448 0.82882196 0.35568098 1 15 Zn 0.92861363 0.82801515 0.34874705 2 16 O 0.23604072 0.82793656 0.35290964 1 17 Zn 0.43187561 0.82817875 0.34951557 2 18 O 0.73580721 0.50410782 0.35234128 1 19 Zn 0.93017928 0.49124653 0.34987076 2 20 O 0.23665708 0.50322778 0.35221675 1 21 Zn 0.43335669 0.49733717 0.34918411 2 22 O 0.73588524 0.16099243 0.35234979 1 23 Zn 0.93088797 0.16584935 0.34981069 2 24 O 0.49447810 0.16210385 0.28380849 1 25 Zn 0.99420003 0.82815804 0.28333668 1 26 Zn 0.49480314 0.82819416 0.28366097 1 27 Zn 0.99418277 0.49487850 0.28349518 1 28 Zn 0.49443595 0.49443494 0.28393716 1 29 Zn 0.99425107 0.16153297 0.28345692 1 30 Zn 0.18632689 0.16119421 0.28639774 2 31 O 0.68693668 0.82826486 0.28821955 2 32 O 0.18618898 0.82821934 0.28663041 2 33 O 0.68669754 0.49483426 0.28732370 2 34 O 0.18622905 0.49535113 0.28635728 2 35 O 0.68673535 0.16299290 0.28713837 2 36 O 0.24349392 0.99462366 0.25184336 1 37 Zn 0.43614341 0.99536832 0.25201557 2 38 O 0.74128701 0.66232617 0.25199815 1 39 Zn 0.93416862 0.66126352 0.25191836 2 40 O 0.24347874 0.66182811 0.25181991 1 41 Zn 0.43613195 0.66114206 0.25202435 2 42 O 0.74301607 0.32861644 0.25183330 1 43 Zn 0.93493475 0.32837089 0.25185153 2 44 O 0.24320047 0.32818399 0.25191077 1 45 Zn 0.43587534 0.32842678 0.25195858 2 46 O 0.74141455 0.99447997 0.25207759 1 47 Zn 0.93425549 0.99513002 0.25191416 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 0.66427559 0.32499619 0.44673138 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 0.5414 D Electric field for dipole correction = -0.000000 -0.000000 -0.000261 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6893 -92230.7473 -92230.7564 0.0178 -3.5292 Dipole moment in unit cell = 0.0000 0.0000 2.9179 D Electric field for dipole correction = -0.000000 -0.000000 -0.001406 Ry/Bohr/e siesta: 2 -92230.8598 -92230.6566 -92230.6656 0.1146 -3.7731 Dipole moment in unit cell = 0.0000 0.0000 0.7701 D Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e siesta: 3 -92230.6868 -92230.7403 -92230.7621 0.0159 -3.5383 Dipole moment in unit cell = 0.0000 0.0000 0.7351 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 4 -92230.6870 -92230.7410 -92230.7502 0.0161 -3.5365 Dipole moment in unit cell = 0.0000 0.0000 0.7872 D Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e siesta: 5 -92230.6868 -92230.7082 -92230.7174 0.0065 -3.5282 Dipole moment in unit cell = 0.0000 0.0000 0.7358 D Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e siesta: 6 -92230.6871 -92230.7058 -92230.7151 0.0057 -3.5248 Dipole moment in unit cell = 0.0000 0.0000 0.7808 D Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e siesta: 7 -92230.6865 -92230.6915 -92230.7008 0.0018 -3.5327 Dipole moment in unit cell = 0.0000 0.0000 0.7439 D Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e siesta: 8 -92230.6866 -92230.6895 -92230.6988 0.0010 -3.5311 Dipole moment in unit cell = 0.0000 0.0000 0.7289 D Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e siesta: 9 -92230.6866 -92230.6869 -92230.6961 0.0003 -3.5313 Dipole moment in unit cell = 0.0000 0.0000 0.7319 D Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e siesta: E_KS(eV) = -92230.6870 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.014583 -4.597114 -1.807470 ---------------------------------------- Max 1.387346 Res 0.346223 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.160563 constrained Stress-tensor-Voigt (kbar): -23.67 -33.09 -16.34 -0.07 -0.42 1.06 (Free)E + p*V (eV/cell) -92184.4600 Target enthalpy (eV/cell) -92230.6961 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 0.465 0.214 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 2 11.222 0.469 0.210 1.980 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.222 3 11.255 0.490 0.213 1.977 1.983 1.972 1.978 1.971 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.230 4 11.296 0.548 0.196 1.981 1.969 1.973 1.980 1.973 0.007 0.007 0.005 0.003 0.009 0.236 0.203 0.206 5 11.222 0.465 0.213 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.223 0.468 0.211 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.223 13 11.214 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.222 15 11.223 0.390 0.216 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.221 17 11.217 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.222 19 11.200 0.386 0.219 1.983 1.974 1.975 1.980 1.975 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.221 21 11.216 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.223 23 11.196 0.383 0.219 1.983 1.975 1.974 1.981 1.974 0.004 0.006 0.007 0.005 0.006 0.221 0.237 0.220 25 11.184 0.359 0.230 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.224 0.226 26 11.193 0.360 0.229 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.198 0.371 0.223 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.229 28 11.198 0.365 0.227 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 29 11.183 0.360 0.229 1.981 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.224 0.225 30 11.198 0.365 0.227 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.202 0.392 0.208 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.192 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.195 0.384 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.394 0.206 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.225 49 11.169 0.325 0.244 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 50 11.168 0.325 0.244 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 11.169 0.325 0.245 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 11.168 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 0.228 0.226 53 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 54 11.168 0.325 0.244 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 61 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 0.228 0.229 63 11.155 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 0.228 0.229 65 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 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 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 0.244 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 11.192 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 11.209 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 0.229 93 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 0.169 0.229 95 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.895 -0.051 1.705 1.844 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.706 1.843 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.781 1.854 -0.037 1.746 1.805 1.682 -0.095 -0.112 -0.090 0.006 0.003 0.008 0.005 0.006 10 6.771 1.896 -0.052 1.705 1.865 1.622 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.784 1.891 -0.050 1.699 1.856 1.661 -0.085 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.047 1.706 1.844 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.816 1.873 -0.051 1.735 1.722 1.812 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.725 1.753 1.788 -0.095 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.807 1.871 -0.048 1.731 1.735 1.789 -0.095 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.801 1.870 -0.048 1.729 1.755 1.766 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.816 1.873 -0.051 1.735 1.722 1.813 -0.096 -0.099 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.802 1.870 -0.048 1.728 1.754 1.768 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.767 1.745 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.798 1.862 -0.043 1.760 1.733 1.761 -0.102 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.807 1.861 -0.043 1.766 1.745 1.757 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.044 1.773 1.730 1.772 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.813 1.862 -0.044 1.772 1.733 1.771 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.826 1.858 -0.044 1.760 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.826 1.858 -0.044 1.760 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.767 1.758 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.755 1.781 -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 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 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 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 1.876 1.643 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 6.776 1.865 -0.038 1.712 1.876 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 1.876 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 2.556 1.648 0.010 0.114 0.392 0.161 0.012 0.023 0.022 0.006 0.046 0.053 0.055 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 16. Mean atomic displacement = 0.0097 * Maximum dynamic memory allocated = 899 MB siesta: ============================== Begin CG move = 40 ============================== outcoor: Atomic coordinates (fractional): 1.00535769 0.66160690 0.37375995 1 1 Zn 0.50474569 0.66263030 0.37689952 1 2 Zn 1.02074622 0.32853864 0.37351368 1 3 Zn 0.46505700 0.32840559 0.38099845 1 4 Zn 1.00512293 0.99481548 0.37370650 1 5 Zn 0.50500682 0.99389880 0.37693595 1 6 Zn 0.68583514 0.66045688 0.38966484 2 7 O 0.18442698 0.66349618 0.38697840 2 8 O 0.67150319 0.33121640 0.38754893 2 9 O 0.20232637 0.32829810 0.38443638 2 10 O 0.68641320 1.00038548 0.38816577 2 11 O 0.18401845 0.99273228 0.38688248 2 12 O 0.23661580 0.15321253 0.35227045 1 13 Zn 0.43314218 0.15844014 0.34904534 2 14 O 0.73518545 0.82889730 0.35609964 1 15 Zn 0.92833540 0.82798655 0.34887914 2 16 O 0.23634715 0.82808905 0.35303653 1 17 Zn 0.43271673 0.82790536 0.34993063 2 18 O 0.73573394 0.50418117 0.35218177 1 19 Zn 0.93000915 0.49118180 0.34992703 2 20 O 0.23678890 0.50338404 0.35229560 1 21 Zn 0.43351781 0.49873232 0.34925053 2 22 O 0.73588952 0.15998235 0.35200918 1 23 Zn 0.93059225 0.16597082 0.34989487 2 24 O 0.49434107 0.16194732 0.28378963 1 25 Zn 0.99385973 0.82811652 0.28345461 1 26 Zn 0.49444463 0.82814484 0.28402606 1 27 Zn 0.99414244 0.49486179 0.28357042 1 28 Zn 0.49431558 0.49454629 0.28388507 1 29 Zn 0.99407202 0.16163772 0.28353504 1 30 Zn 0.18612377 0.16120896 0.28641424 2 31 O 0.68703919 0.82838616 0.28832862 2 32 O 0.18654175 0.82827272 0.28665841 2 33 O 0.68720542 0.49469303 0.28734002 2 34 O 0.18610673 0.49543351 0.28641402 2 35 O 0.68730660 0.16287566 0.28730120 2 36 O 0.24360833 0.99455457 0.25174056 1 37 Zn 0.43578480 0.99504538 0.25199505 2 38 O 0.74125690 0.66247461 0.25202903 1 39 Zn 0.93380455 0.66124976 0.25190775 2 40 O 0.24369034 0.66192030 0.25172929 1 41 Zn 0.43576217 0.66147721 0.25197802 2 42 O 0.74308734 0.32846737 0.25180031 1 43 Zn 0.93488416 0.32822857 0.25191011 2 44 O 0.24369890 0.32821628 0.25186378 1 45 Zn 0.43539192 0.32840497 0.25190429 2 46 O 0.74135479 0.99426909 0.25211419 1 47 Zn 0.93385465 0.99529186 0.25193082 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 0.66491377 0.32474920 0.44690189 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 0.7829 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6959 -92230.6555 -92230.6647 0.0142 -3.5319 Dipole moment in unit cell = 0.0000 0.0000 0.4418 D Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e siesta: 2 -92230.7068 -92230.6891 -92230.6982 0.0239 -3.5065 Dipole moment in unit cell = 0.0000 0.0000 0.6846 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: 3 -92230.6938 -92230.6681 -92230.6771 0.0095 -3.5231 Dipole moment in unit cell = 0.0000 0.0000 0.7253 D Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e siesta: 4 -92230.6935 -92230.6753 -92230.6843 0.0066 -3.5240 Dipole moment in unit cell = 0.0000 0.0000 0.7876 D Electric field for dipole correction = -0.000000 -0.000000 -0.000380 Ry/Bohr/e siesta: 5 -92230.6936 -92230.6801 -92230.6892 0.0046 -3.5270 Dipole moment in unit cell = 0.0000 0.0000 0.7657 D Electric field for dipole correction = -0.000000 -0.000000 -0.000369 Ry/Bohr/e siesta: 6 -92230.6932 -92230.6887 -92230.6978 0.0015 -3.5294 Dipole moment in unit cell = 0.0000 0.0000 0.7566 D Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e siesta: 7 -92230.6932 -92230.6893 -92230.6984 0.0015 -3.5290 Dipole moment in unit cell = 0.0000 0.0000 0.7559 D Electric field for dipole correction = -0.000000 -0.000000 -0.000364 Ry/Bohr/e siesta: 8 -92230.6931 -92230.6922 -92230.7013 0.0005 -3.5285 Dipole moment in unit cell = 0.0000 0.0000 0.7561 D Electric field for dipole correction = -0.000000 -0.000000 -0.000364 Ry/Bohr/e siesta: E_KS(eV) = -92230.6923 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.055904 -4.597471 -1.986678 ---------------------------------------- Max 1.387567 Res 0.346492 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.201818 constrained Stress-tensor-Voigt (kbar): -23.60 -32.98 -16.22 -0.06 -0.37 1.06 (Free)E + p*V (eV/cell) -92184.6583 Target enthalpy (eV/cell) -92230.7014 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 0.466 0.213 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.218 0.463 0.213 1.979 1.979 1.974 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.236 0.178 0.223 3 11.256 0.491 0.213 1.977 1.983 1.972 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.229 4 11.296 0.552 0.194 1.981 1.970 1.973 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.235 0.200 0.206 5 11.224 0.467 0.213 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.221 0.468 0.210 1.979 1.979 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.223 13 11.214 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.222 15 11.222 0.388 0.217 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.221 17 11.217 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.199 0.384 0.220 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.007 0.005 0.006 0.221 0.238 0.221 21 11.215 0.350 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 23 11.193 0.380 0.220 1.983 1.975 1.974 1.980 1.974 0.004 0.007 0.007 0.005 0.006 0.220 0.237 0.220 25 11.186 0.364 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.224 0.225 26 11.196 0.364 0.227 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.199 0.374 0.222 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.230 28 11.199 0.367 0.226 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 29 11.187 0.365 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.224 0.226 30 11.198 0.365 0.227 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 37 11.197 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.201 0.391 0.208 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.197 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.191 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.230 0.225 45 11.195 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.393 0.207 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.226 49 11.169 0.325 0.244 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 50 11.168 0.326 0.244 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 11.169 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 0.228 0.225 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.168 0.324 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 54 11.168 0.326 0.244 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 61 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 0.228 0.229 63 11.155 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 0.228 0.229 65 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 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 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 0.244 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 11.192 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 11.209 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 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 11.208 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.895 -0.051 1.704 1.844 1.663 -0.085 -0.139 -0.080 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.706 1.844 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.778 1.853 -0.036 1.746 1.802 1.679 -0.095 -0.111 -0.089 0.006 0.003 0.008 0.005 0.006 10 6.774 1.896 -0.052 1.706 1.866 1.623 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.785 1.891 -0.050 1.699 1.856 1.662 -0.085 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.047 1.706 1.845 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.815 1.873 -0.051 1.734 1.722 1.813 -0.096 -0.099 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.812 1.871 -0.049 1.725 1.753 1.787 -0.095 -0.103 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.871 -0.049 1.732 1.735 1.792 -0.095 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.800 1.870 -0.048 1.729 1.754 1.765 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.817 1.873 -0.051 1.734 1.724 1.813 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.800 1.870 -0.048 1.728 1.754 1.767 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.797 1.863 -0.042 1.759 1.733 1.760 -0.102 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.766 1.743 1.756 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.044 1.773 1.730 1.772 -0.106 -0.102 -0.106 0.007 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.743 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.044 1.773 1.732 1.772 -0.106 -0.101 -0.106 0.007 0.006 0.006 0.008 0.006 38 6.827 1.859 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.826 1.858 -0.044 1.760 1.761 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.827 1.859 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.860 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.826 1.858 -0.044 1.760 1.761 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.755 1.781 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 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 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 1.876 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 2.557 1.653 0.010 0.114 0.393 0.158 0.012 0.023 0.022 0.006 0.046 0.053 0.054 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 899 MB siesta: ============================== Begin CG move = 41 ============================== outcoor: Atomic coordinates (fractional): 1.00531187 0.66160228 0.37374310 1 1 Zn 0.50473387 0.66256840 0.37695589 1 2 Zn 1.02041603 0.32849638 0.37350901 1 3 Zn 0.46482533 0.32835475 0.38109465 1 4 Zn 1.00503615 0.99478589 0.37369032 1 5 Zn 0.50508582 0.99400520 0.37676641 1 6 Zn 0.68564199 0.66050305 0.38966782 2 7 O 0.18435989 0.66335622 0.38696816 2 8 O 0.67148131 0.33118141 0.38754617 2 9 O 0.20215713 0.32821919 0.38446457 2 10 O 0.68626097 1.00037516 0.38815102 2 11 O 0.18395958 0.99268060 0.38689111 2 12 O 0.23655261 0.15302335 0.35228120 1 13 Zn 0.43301452 0.15879583 0.34904119 2 14 O 0.73519966 0.82887546 0.35597827 1 15 Zn 0.92841606 0.82799484 0.34884085 2 16 O 0.23625832 0.82804484 0.35299974 1 17 Zn 0.43247289 0.82798462 0.34981031 2 18 O 0.73575518 0.50415991 0.35222801 1 19 Zn 0.93005847 0.49120057 0.34991071 2 20 O 0.23675068 0.50333874 0.35227274 1 21 Zn 0.43347110 0.49832786 0.34923128 2 22 O 0.73588828 0.16027517 0.35210793 1 23 Zn 0.93067798 0.16593560 0.34987047 2 24 O 0.49438080 0.16199270 0.28379510 1 25 Zn 0.99395838 0.82812855 0.28342042 1 26 Zn 0.49454856 0.82815914 0.28392022 1 27 Zn 0.99415414 0.49486663 0.28354861 1 28 Zn 0.49435047 0.49451401 0.28390017 1 29 Zn 0.99412393 0.16160735 0.28351239 1 30 Zn 0.18618266 0.16120468 0.28640946 2 31 O 0.68700948 0.82835100 0.28829701 2 32 O 0.18643948 0.82825724 0.28665030 2 33 O 0.68705819 0.49473397 0.28733529 2 34 O 0.18614219 0.49540963 0.28639757 2 35 O 0.68714099 0.16290965 0.28725400 2 36 O 0.24357516 0.99457460 0.25177036 1 37 Zn 0.43588876 0.99513900 0.25200100 2 38 O 0.74126563 0.66243158 0.25202008 1 39 Zn 0.93391009 0.66125375 0.25191083 2 40 O 0.24362899 0.66189357 0.25175556 1 41 Zn 0.43586937 0.66138005 0.25199145 2 42 O 0.74306668 0.32851058 0.25180987 1 43 Zn 0.93489883 0.32826983 0.25189313 2 44 O 0.24355440 0.32820692 0.25187740 1 45 Zn 0.43553207 0.32841129 0.25192003 2 46 O 0.74137211 0.99433022 0.25210358 1 47 Zn 0.93397086 0.99524494 0.25192599 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 0.66472876 0.32482080 0.44685246 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 0.7450 D Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.6947 -92230.7035 -92230.7126 0.0025 -3.5286 Dipole moment in unit cell = 0.0000 0.0000 0.8125 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: 2 -92230.6951 -92230.6938 -92230.7029 0.0044 -3.5352 Dipole moment in unit cell = 0.0000 0.0000 0.7699 D Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e siesta: 3 -92230.6943 -92230.6996 -92230.7088 0.0013 -3.5311 Dipole moment in unit cell = 0.0000 0.0000 0.7427 D Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e siesta: 4 -92230.6944 -92230.6975 -92230.7066 0.0011 -3.5294 Dipole moment in unit cell = 0.0000 0.0000 0.7450 D Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e siesta: 5 -92230.6943 -92230.6974 -92230.7065 0.0010 -3.5295 Dipole moment in unit cell = 0.0000 0.0000 0.7516 D Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e siesta: 6 -92230.6942 -92230.6952 -92230.7043 0.0005 -3.5289 Dipole moment in unit cell = 0.0000 0.0000 0.7581 D Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e siesta: E_KS(eV) = -92230.6946 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.095928 -4.618894 -1.982360 ---------------------------------------- Max 1.387262 Res 0.345663 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.163933 constrained Stress-tensor-Voigt (kbar): -23.58 -33.01 -16.26 -0.07 -0.37 1.07 (Free)E + p*V (eV/cell) -92184.6294 Target enthalpy (eV/cell) -92230.7038 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 0.466 0.213 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.220 0.465 0.212 1.979 1.979 1.974 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.236 0.178 0.222 3 11.256 0.491 0.213 1.977 1.983 1.972 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.230 4 11.296 0.551 0.195 1.981 1.970 1.973 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.235 0.201 0.206 5 11.223 0.466 0.213 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.221 0.468 0.211 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.223 13 11.214 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.222 15 11.222 0.389 0.217 1.983 1.975 1.978 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.221 17 11.217 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.199 0.384 0.220 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.221 21 11.215 0.350 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 23 11.194 0.381 0.220 1.983 1.975 1.974 1.980 1.974 0.004 0.006 0.007 0.005 0.006 0.220 0.237 0.220 25 11.186 0.363 0.228 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.224 0.225 26 11.195 0.363 0.227 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.199 0.373 0.222 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.230 28 11.198 0.366 0.227 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 29 11.186 0.364 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.224 0.225 30 11.198 0.365 0.227 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.202 0.391 0.208 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.197 0.382 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.192 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.195 0.383 0.213 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.201 0.393 0.207 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.226 49 11.169 0.325 0.244 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 50 11.168 0.325 0.244 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 11.169 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 0.228 0.225 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.169 0.324 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 54 11.168 0.325 0.244 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 61 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 0.228 0.229 63 11.155 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 0.228 0.229 65 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 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 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 0.244 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 11.192 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 11.209 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 0.478 0.192 1.981 1.977 1.976 1.984 1.973 0.007 0.004 0.002 0.003 0.008 0.224 0.169 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 11.208 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.895 -0.051 1.704 1.844 1.662 -0.085 -0.139 -0.080 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.706 1.844 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.779 1.853 -0.037 1.746 1.803 1.680 -0.095 -0.112 -0.089 0.006 0.003 0.008 0.005 0.006 10 6.773 1.896 -0.052 1.706 1.866 1.623 -0.085 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.785 1.891 -0.050 1.699 1.856 1.662 -0.085 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.047 1.706 1.845 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.815 1.873 -0.051 1.734 1.722 1.812 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.813 1.871 -0.049 1.725 1.753 1.787 -0.095 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.809 1.871 -0.049 1.732 1.735 1.792 -0.095 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.800 1.870 -0.048 1.729 1.754 1.766 -0.095 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 22 6.817 1.873 -0.051 1.734 1.723 1.813 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.801 1.870 -0.048 1.728 1.754 1.767 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.767 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.797 1.862 -0.042 1.759 1.733 1.760 -0.102 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.806 1.861 -0.043 1.766 1.744 1.756 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.044 1.773 1.730 1.772 -0.106 -0.102 -0.106 0.007 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.744 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.044 1.772 1.732 1.772 -0.106 -0.102 -0.106 0.007 0.006 0.006 0.008 0.006 38 6.827 1.859 -0.045 1.760 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.826 1.858 -0.044 1.760 1.761 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.827 1.859 -0.045 1.761 1.761 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.830 1.860 -0.045 1.762 1.762 1.775 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.826 1.858 -0.044 1.760 1.761 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.755 1.781 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 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 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 1.876 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 2.556 1.651 0.010 0.114 0.393 0.159 0.012 0.023 0.022 0.006 0.046 0.053 0.055 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 17. Mean atomic displacement = 0.0069 * Maximum dynamic memory allocated = 900 MB siesta: ============================== Begin CG move = 42 ============================== outcoor: Atomic coordinates (fractional): 1.00532127 0.66155500 0.37375820 1 1 Zn 0.50582426 0.66269352 0.37684509 1 2 Zn 1.02143644 0.32846376 0.37340758 1 3 Zn 0.46523518 0.32825816 0.38054003 1 4 Zn 1.00500811 0.99489829 0.37367904 1 5 Zn 0.50547366 0.99389454 0.37697726 1 6 Zn 0.68581632 0.66027935 0.38966701 2 7 O 0.18450392 0.66357226 0.38701321 2 8 O 0.67131587 0.33096945 0.38756110 2 9 O 0.20309036 0.32837678 0.38448436 2 10 O 0.68639150 1.00058399 0.38826210 2 11 O 0.18429761 0.99295404 0.38690898 2 12 O 0.23665298 0.15300684 0.35225100 1 13 Zn 0.43324164 0.15801494 0.34909829 2 14 O 0.73536265 0.82889219 0.35602292 1 15 Zn 0.92828311 0.82809231 0.34898447 2 16 O 0.23655827 0.82822569 0.35300166 1 17 Zn 0.43271047 0.82828800 0.35008890 2 18 O 0.73589159 0.50414774 0.35222514 1 19 Zn 0.93024532 0.49108320 0.34999404 2 20 O 0.23680109 0.50359078 0.35227638 1 21 Zn 0.43327647 0.49887640 0.34918515 2 22 O 0.73600873 0.15992232 0.35206763 1 23 Zn 0.93079817 0.16617564 0.34996948 2 24 O 0.49455687 0.16174019 0.28374104 1 25 Zn 0.99409000 0.82820450 0.28347847 1 26 Zn 0.49449541 0.82818624 0.28417706 1 27 Zn 0.99408070 0.49484273 0.28359237 1 28 Zn 0.49452167 0.49469966 0.28379524 1 29 Zn 0.99414267 0.16154615 0.28357849 1 30 Zn 0.18607246 0.16123090 0.28641520 2 31 O 0.68685971 0.82841506 0.28845569 2 32 O 0.18656251 0.82832616 0.28668995 2 33 O 0.68716721 0.49459058 0.28730295 2 34 O 0.18613861 0.49547872 0.28645743 2 35 O 0.68716196 0.16284493 0.28716763 2 36 O 0.24342142 0.99463389 0.25175939 1 37 Zn 0.43581224 0.99483358 0.25200372 2 38 O 0.74113832 0.66261181 0.25204855 1 39 Zn 0.93377378 0.66128344 0.25191102 2 40 O 0.24347502 0.66189621 0.25176545 1 41 Zn 0.43580127 0.66168531 0.25199217 2 42 O 0.74323632 0.32841873 0.25178760 1 43 Zn 0.93494408 0.32830845 0.25189910 2 44 O 0.24335676 0.32826218 0.25189136 1 45 Zn 0.43550538 0.32841350 0.25193461 2 46 O 0.74123403 0.99412655 0.25210596 1 47 Zn 0.93380579 0.99528634 0.25193761 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 0.66524604 0.32456514 0.44677844 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 0.5525 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 -92230.7074 -92230.7299 -92230.7390 0.0224 -3.5212 Dipole moment in unit cell = 0.0000 0.0000 3.7626 D Electric field for dipole correction = -0.000000 -0.000000 -0.001813 Ry/Bohr/e siesta: 2 -92231.0599 -92230.6409 -92230.6496 0.1641 -3.9144 Dipole moment in unit cell = 0.0000 0.0000 0.9225 D Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e siesta: 3 -92230.7023 -92230.7252 -92230.7521 0.0125 -3.5338 Dipole moment in unit cell = 0.0000 0.0000 0.8887 D Electric field for dipole correction = -0.000000 -0.000000 -0.000428 Ry/Bohr/e siesta: 4 -92230.7022 -92230.7255 -92230.7344 0.0125 -3.5320 Dipole moment in unit cell = 0.0000 0.0000 0.8511 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 5 -92230.7015 -92230.7156 -92230.7245 0.0078 -3.5236 Dipole moment in unit cell = 0.0000 0.0000 0.7638 D Electric field for dipole correction = -0.000000 -0.000000 -0.000368 Ry/Bohr/e siesta: 6 -92230.7015 -92230.7156 -92230.7247 0.0077 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 0.8511 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 7 -92230.7014 -92230.7111 -92230.7201 0.0064 -3.5249 Dipole moment in unit cell = 0.0000 0.0000 0.7899 D Electric field for dipole correction = -0.000000 -0.000000 -0.000381 Ry/Bohr/e siesta: 8 -92230.7014 -92230.7039 -92230.7129 0.0018 -3.5258 Dipole moment in unit cell = 0.0000 0.0000 0.7826 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: 9 -92230.7012 -92230.7014 -92230.7103 0.0006 -3.5249 Dipole moment in unit cell = 0.0000 0.0000 0.7760 D Electric field for dipole correction = -0.000000 -0.000000 -0.000374 Ry/Bohr/e siesta: 10 -92230.7012 -92230.7011 -92230.7100 0.0008 -3.5246 Dipole moment in unit cell = 0.0000 0.0000 0.7827 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: 11 -92230.7011 -92230.7008 -92230.7097 0.0002 -3.5244 Dipole moment in unit cell = 0.0000 0.0000 0.7832 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: E_KS(eV) = -92230.7008 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.789944 -4.591346 -1.852471 ---------------------------------------- Max 1.386937 Res 0.345747 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.157260 constrained Stress-tensor-Voigt (kbar): -23.83 -33.05 -16.25 -0.10 -0.36 1.07 (Free)E + p*V (eV/cell) -92184.4586 Target enthalpy (eV/cell) -92230.7097 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 0.467 0.213 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 2 11.218 0.463 0.214 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.222 3 11.257 0.492 0.213 1.977 1.983 1.972 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.230 4 11.291 0.545 0.196 1.981 1.970 1.973 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.198 0.207 5 11.225 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.219 0.465 0.212 1.979 1.979 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.222 17 11.217 0.370 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.200 0.385 0.220 1.983 1.974 1.974 1.981 1.975 0.003 0.006 0.007 0.005 0.006 0.221 0.238 0.221 21 11.215 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 23 11.194 0.382 0.220 1.983 1.975 1.974 1.980 1.974 0.004 0.007 0.007 0.005 0.006 0.220 0.237 0.220 25 11.187 0.364 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 26 11.197 0.366 0.226 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.199 0.374 0.222 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.229 28 11.199 0.367 0.226 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 29 11.188 0.365 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 30 11.199 0.366 0.227 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.202 0.393 0.207 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.191 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.196 0.384 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.393 0.207 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.226 49 11.169 0.325 0.244 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 11.169 0.326 0.244 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 11.169 0.325 0.244 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.169 0.326 0.244 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 61 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 0.228 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 11.155 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 11.209 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 6.784 1.895 -0.051 1.705 1.844 1.663 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.047 1.706 1.843 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.781 1.854 -0.037 1.747 1.805 1.679 -0.095 -0.112 -0.089 0.006 0.003 0.008 0.005 0.006 10 6.773 1.897 -0.053 1.706 1.866 1.623 -0.085 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.785 1.891 -0.050 1.700 1.855 1.663 -0.085 -0.139 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.047 1.705 1.844 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.816 1.873 -0.051 1.733 1.723 1.813 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.813 1.871 -0.049 1.725 1.754 1.787 -0.095 -0.103 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.871 -0.049 1.732 1.736 1.791 -0.095 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.800 1.870 -0.048 1.728 1.755 1.765 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.816 1.873 -0.051 1.733 1.725 1.812 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.801 1.870 -0.048 1.728 1.755 1.766 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.797 1.863 -0.042 1.760 1.732 1.760 -0.102 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.806 1.861 -0.043 1.766 1.744 1.756 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.773 1.730 1.771 -0.106 -0.102 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.773 1.732 1.772 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.827 1.859 -0.045 1.761 1.760 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.825 1.858 -0.044 1.760 1.760 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.827 1.859 -0.045 1.761 1.760 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.858 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.826 1.858 -0.044 1.760 1.760 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.832 1.857 -0.045 1.768 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.754 1.781 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 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 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 -0.084 -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 2.553 1.653 0.010 0.114 0.393 0.154 0.012 0.023 0.022 0.006 0.046 0.052 0.054 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 901 MB siesta: ============================== Begin CG move = 43 ============================== outcoor: Atomic coordinates (fractional): 1.00533632 0.66147937 0.37378236 1 1 Zn 0.50756888 0.66289371 0.37666779 1 2 Zn 1.02306909 0.32841157 0.37324530 1 3 Zn 0.46589093 0.32810361 0.37965264 1 4 Zn 1.00496325 0.99507811 0.37366097 1 5 Zn 0.50609422 0.99371750 0.37731463 1 6 Zn 0.68609525 0.65992143 0.38966572 2 7 O 0.18473438 0.66391793 0.38708528 2 8 O 0.67105117 0.33063032 0.38758498 2 9 O 0.20458354 0.32862893 0.38451604 2 10 O 0.68660034 1.00091812 0.38843984 2 11 O 0.18483845 0.99339155 0.38693757 2 12 O 0.23681358 0.15298042 0.35220269 1 13 Zn 0.43360503 0.15676552 0.34918965 2 14 O 0.73562344 0.82891896 0.35609436 1 15 Zn 0.92807040 0.82824826 0.34921428 2 16 O 0.23703819 0.82851503 0.35300474 1 17 Zn 0.43309061 0.82877342 0.35053464 2 18 O 0.73610986 0.50412827 0.35222054 1 19 Zn 0.93054428 0.49089542 0.35012736 2 20 O 0.23688175 0.50399405 0.35228221 1 21 Zn 0.43296505 0.49975407 0.34911135 2 22 O 0.73620144 0.15935775 0.35200316 1 23 Zn 0.93099047 0.16655971 0.35012789 2 24 O 0.49483859 0.16133617 0.28365456 1 25 Zn 0.99430058 0.82832602 0.28357135 1 26 Zn 0.49441037 0.82822961 0.28458799 1 27 Zn 0.99396321 0.49480449 0.28366240 1 28 Zn 0.49479560 0.49499671 0.28362736 1 29 Zn 0.99417265 0.16144823 0.28368425 1 30 Zn 0.18589614 0.16127284 0.28642439 2 31 O 0.68662009 0.82851755 0.28870957 2 32 O 0.18675934 0.82843643 0.28675339 2 33 O 0.68734165 0.49436115 0.28725120 2 34 O 0.18613287 0.49558926 0.28655322 2 35 O 0.68719551 0.16274138 0.28702944 2 36 O 0.24317543 0.99472877 0.25174183 1 37 Zn 0.43568980 0.99434491 0.25200808 2 38 O 0.74093461 0.66290019 0.25209410 1 39 Zn 0.93355568 0.66133093 0.25191132 2 40 O 0.24322867 0.66190044 0.25178127 1 41 Zn 0.43569232 0.66217373 0.25199332 2 42 O 0.74350775 0.32827177 0.25175196 1 43 Zn 0.93501648 0.32837025 0.25190865 2 44 O 0.24304053 0.32835059 0.25191370 1 45 Zn 0.43546268 0.32841704 0.25195796 2 46 O 0.74101310 0.99380067 0.25210975 1 47 Zn 0.93354167 0.99535257 0.25195619 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 0.66607369 0.32415607 0.44666002 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 0.4668 D Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7086 -92230.7367 -92230.7456 0.0306 -3.5190 Dipole moment in unit cell = 0.0000 0.0000 5.0423 D Electric field for dipole correction = -0.000000 -0.000000 -0.002430 Ry/Bohr/e siesta: 2 -92231.5349 -92230.5761 -92230.5848 0.4362 -3.9800 Dipole moment in unit cell = 0.0000 0.0000 0.7450 D Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e siesta: 3 -92230.6995 -92230.7326 -92230.7509 0.0159 -3.5225 Dipole moment in unit cell = 0.0000 0.0000 0.9071 D Electric field for dipole correction = -0.000000 -0.000000 -0.000437 Ry/Bohr/e siesta: 4 -92230.6975 -92230.7294 -92230.7380 0.0143 -3.5264 Dipole moment in unit cell = 0.0000 0.0000 0.8829 D Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e siesta: 5 -92230.6963 -92230.7261 -92230.7347 0.0131 -3.5225 Dipole moment in unit cell = 0.0000 0.0000 0.8090 D Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e siesta: 6 -92230.6957 -92230.7139 -92230.7225 0.0087 -3.5102 Dipole moment in unit cell = 0.0000 0.0000 0.8665 D Electric field for dipole correction = -0.000000 -0.000000 -0.000418 Ry/Bohr/e siesta: 7 -92230.6954 -92230.7010 -92230.7098 0.0046 -3.5171 Dipole moment in unit cell = 0.0000 0.0000 0.8297 D Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e siesta: 8 -92230.6954 -92230.6980 -92230.7068 0.0024 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 0.8625 D Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e siesta: 9 -92230.6952 -92230.6961 -92230.7049 0.0022 -3.5206 Dipole moment in unit cell = 0.0000 0.0000 0.8178 D Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e siesta: 10 -92230.6952 -92230.6940 -92230.7027 0.0010 -3.5182 Dipole moment in unit cell = 0.0000 0.0000 0.8173 D Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e siesta: 11 -92230.6951 -92230.6940 -92230.7027 0.0007 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 0.8238 D Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e siesta: 12 -92230.6951 -92230.6940 -92230.7027 0.0003 -3.5177 Dipole moment in unit cell = 0.0000 0.0000 0.8259 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: E_KS(eV) = -92230.6944 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.335406 -4.585038 -1.446616 ---------------------------------------- Max 1.386304 Res 0.348588 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.450763 constrained Stress-tensor-Voigt (kbar): -24.12 -33.11 -16.23 -0.14 -0.37 1.10 (Free)E + p*V (eV/cell) -92184.2417 Target enthalpy (eV/cell) -92230.7031 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 0.469 0.212 1.978 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 2 11.217 0.459 0.217 1.979 1.980 1.973 1.977 1.971 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.222 3 11.260 0.493 0.214 1.977 1.983 1.972 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.230 4 11.282 0.537 0.198 1.981 1.970 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.237 0.194 0.207 5 11.226 0.470 0.211 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.179 0.226 6 11.215 0.460 0.214 1.979 1.979 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 15 11.221 0.386 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.222 17 11.217 0.371 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.200 0.386 0.220 1.983 1.974 1.974 1.981 1.975 0.003 0.007 0.007 0.005 0.005 0.220 0.238 0.221 21 11.214 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 23 11.195 0.383 0.220 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.007 0.005 0.006 0.219 0.237 0.220 25 11.189 0.367 0.226 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 26 11.200 0.370 0.224 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.200 0.374 0.222 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.234 0.226 0.229 28 11.201 0.369 0.226 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 29 11.190 0.367 0.226 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.200 0.367 0.227 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.204 0.395 0.207 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.226 41 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.190 0.377 0.216 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.393 0.207 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 49 11.169 0.326 0.244 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 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.169 0.326 0.244 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.169 0.325 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 54 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 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 0.228 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 11.155 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 0.228 0.229 67 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 69 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 0.228 0.229 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 0.191 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 0.191 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 0.479 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 6.786 1.895 -0.051 1.706 1.844 1.663 -0.086 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.776 1.888 -0.047 1.705 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.783 1.855 -0.037 1.749 1.808 1.678 -0.095 -0.114 -0.089 0.006 0.003 0.008 0.005 0.006 10 6.773 1.898 -0.053 1.706 1.866 1.622 -0.085 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.786 1.891 -0.050 1.700 1.854 1.664 -0.086 -0.139 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.776 1.888 -0.047 1.705 1.843 1.650 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.816 1.873 -0.051 1.731 1.725 1.814 -0.096 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.724 1.755 1.785 -0.095 -0.104 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.811 1.871 -0.049 1.733 1.737 1.791 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.799 1.871 -0.048 1.728 1.755 1.764 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.816 1.873 -0.051 1.731 1.728 1.811 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.800 1.870 -0.048 1.728 1.756 1.765 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.797 1.863 -0.043 1.761 1.731 1.761 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.806 1.861 -0.043 1.767 1.744 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.773 1.729 1.771 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.773 1.732 1.771 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.826 1.859 -0.045 1.761 1.759 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.824 1.858 -0.044 1.760 1.760 1.772 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.825 1.859 -0.045 1.761 1.759 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.104 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.827 1.859 -0.045 1.759 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.824 1.858 -0.044 1.760 1.760 1.772 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.857 -0.045 1.768 1.754 1.782 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 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 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.754 1.781 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 6.843 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 72 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 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 1.813 -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 1.815 -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 1.817 -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 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 90 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 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 -0.084 -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 2.547 1.656 0.010 0.114 0.393 0.147 0.012 0.022 0.021 0.006 0.046 0.052 0.054 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 902 MB siesta: ============================== Begin CG move = 44 ============================== outcoor: Atomic coordinates (fractional): 1.00532460 0.66153828 0.37376354 1 1 Zn 0.50621008 0.66273779 0.37680588 1 2 Zn 1.02179750 0.32845222 0.37337170 1 3 Zn 0.46538020 0.32822398 0.38034378 1 4 Zn 1.00499819 0.99493805 0.37367504 1 5 Zn 0.50561090 0.99385539 0.37705187 1 6 Zn 0.68587800 0.66020020 0.38966673 2 7 O 0.18455489 0.66364871 0.38702915 2 8 O 0.67125734 0.33089445 0.38756638 2 9 O 0.20342057 0.32843254 0.38449137 2 10 O 0.68643768 1.00065788 0.38830141 2 11 O 0.18441722 0.99305079 0.38691531 2 12 O 0.23668850 0.15300100 0.35224032 1 13 Zn 0.43332200 0.15773863 0.34911849 2 14 O 0.73542032 0.82889811 0.35603872 1 15 Zn 0.92823607 0.82812680 0.34903530 2 16 O 0.23666440 0.82828968 0.35300234 1 17 Zn 0.43279454 0.82839535 0.35018747 2 18 O 0.73593986 0.50414344 0.35222412 1 19 Zn 0.93031144 0.49104168 0.35002352 2 20 O 0.23681893 0.50367997 0.35227767 1 21 Zn 0.43320760 0.49907050 0.34916883 2 22 O 0.73605134 0.15979746 0.35205337 1 23 Zn 0.93084069 0.16626058 0.35000451 2 24 O 0.49461917 0.16165084 0.28372192 1 25 Zn 0.99413657 0.82823137 0.28349901 1 26 Zn 0.49447661 0.82819583 0.28426793 1 27 Zn 0.99405472 0.49483428 0.28360786 1 28 Zn 0.49458225 0.49476536 0.28375812 1 29 Zn 0.99414930 0.16152450 0.28360188 1 30 Zn 0.18603346 0.16124017 0.28641724 2 31 O 0.68680672 0.82843772 0.28851183 2 32 O 0.18660604 0.82835054 0.28670398 2 33 O 0.68720579 0.49453984 0.28729150 2 34 O 0.18613734 0.49550317 0.28647862 2 35 O 0.68716938 0.16282203 0.28713707 2 36 O 0.24336702 0.99465488 0.25175550 1 37 Zn 0.43578516 0.99472551 0.25200469 2 38 O 0.74109327 0.66267558 0.25205862 1 39 Zn 0.93372555 0.66129394 0.25191108 2 40 O 0.24342054 0.66189715 0.25176895 1 41 Zn 0.43577718 0.66179333 0.25199243 2 42 O 0.74329635 0.32838623 0.25177971 1 43 Zn 0.93496009 0.32832212 0.25190121 2 44 O 0.24328683 0.32828173 0.25189630 1 45 Zn 0.43549593 0.32841429 0.25193978 2 46 O 0.74118517 0.99405448 0.25210680 1 47 Zn 0.93374738 0.99530099 0.25194172 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 0.66542907 0.32447467 0.44675225 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 1.0986 D Electric field for dipole correction = -0.000000 -0.000000 -0.000529 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7097 -92230.6637 -92230.6725 0.0321 -3.5364 Dipole moment in unit cell = -0.0000 -0.0000 -3.1948 D Electric field for dipole correction = 0.000000 0.000000 0.001540 Ry/Bohr/e siesta: 2 -92231.3658 -92230.6093 -92230.6189 0.1026 -3.7863 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: 3 -92230.7040 -92230.6684 -92230.6771 0.0171 -3.5140 Dipole moment in unit cell = 0.0000 0.0000 0.7830 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: 4 -92230.7033 -92230.6678 -92230.6767 0.0175 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 0.6495 D Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e siesta: 5 -92230.7034 -92230.6740 -92230.6830 0.0141 -3.5180 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: 6 -92230.7025 -92230.6822 -92230.6910 0.0096 -3.5305 Dipole moment in unit cell = 0.0000 0.0000 0.9194 D Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e siesta: 7 -92230.7023 -92230.6863 -92230.6951 0.0076 -3.5326 Dipole moment in unit cell = 0.0000 0.0000 0.7855 D Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e siesta: 8 -92230.7020 -92230.6966 -92230.7055 0.0020 -3.5213 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: 9 -92230.7020 -92230.6968 -92230.7057 0.0019 -3.5205 Dipole moment in unit cell = 0.0000 0.0000 0.8031 D Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e siesta: 10 -92230.7018 -92230.7004 -92230.7092 0.0010 -3.5226 Dipole moment in unit cell = 0.0000 0.0000 0.7996 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: 11 -92230.7017 -92230.7007 -92230.7096 0.0007 -3.5226 Dipole moment in unit cell = 0.0000 0.0000 0.7943 D Electric field for dipole correction = -0.000000 -0.000000 -0.000383 Ry/Bohr/e siesta: 12 -92230.7018 -92230.7012 -92230.7101 0.0002 -3.5228 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: E_KS(eV) = -92230.7015 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.674451 -4.572086 -1.781521 ---------------------------------------- Max 1.386968 Res 0.346134 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.208336 constrained Stress-tensor-Voigt (kbar): -23.91 -33.05 -16.25 -0.11 -0.37 1.08 (Free)E + p*V (eV/cell) -92184.4086 Target enthalpy (eV/cell) -92230.7103 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 0.467 0.213 1.978 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 2 11.218 0.462 0.214 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.222 3 11.258 0.492 0.214 1.977 1.983 1.972 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.237 0.182 0.230 4 11.289 0.543 0.197 1.981 1.970 1.973 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.197 0.207 5 11.225 0.468 0.212 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.218 0.464 0.212 1.979 1.979 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.222 17 11.217 0.370 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.200 0.385 0.220 1.983 1.974 1.974 1.981 1.975 0.003 0.007 0.007 0.005 0.006 0.220 0.238 0.221 21 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 23 11.194 0.382 0.220 1.983 1.975 1.974 1.980 1.974 0.004 0.007 0.007 0.005 0.006 0.220 0.237 0.220 25 11.187 0.365 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 26 11.198 0.367 0.226 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.199 0.374 0.222 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.226 0.229 28 11.200 0.368 0.226 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 29 11.188 0.366 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 30 11.199 0.366 0.227 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.230 37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.203 0.393 0.207 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.232 0.226 41 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.191 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.196 0.385 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.393 0.207 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 49 11.169 0.326 0.244 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 11.169 0.326 0.244 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 11.169 0.325 0.244 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.169 0.326 0.244 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 61 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 0.228 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 11.155 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 11.209 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 6.784 1.895 -0.051 1.705 1.844 1.663 -0.086 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.776 1.888 -0.047 1.706 1.843 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.781 1.854 -0.037 1.748 1.806 1.679 -0.095 -0.113 -0.089 0.006 0.003 0.008 0.005 0.006 10 6.773 1.897 -0.053 1.706 1.866 1.622 -0.085 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.785 1.891 -0.050 1.700 1.855 1.663 -0.085 -0.139 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.047 1.705 1.844 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.816 1.873 -0.051 1.733 1.723 1.813 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.725 1.754 1.786 -0.095 -0.104 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.871 -0.049 1.733 1.736 1.791 -0.095 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.800 1.870 -0.048 1.728 1.755 1.765 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.816 1.873 -0.051 1.732 1.725 1.812 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.800 1.870 -0.048 1.728 1.755 1.766 -0.094 -0.104 -0.107 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.797 1.863 -0.043 1.760 1.732 1.760 -0.102 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.806 1.861 -0.043 1.766 1.744 1.756 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.773 1.730 1.771 -0.106 -0.102 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.773 1.732 1.772 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.826 1.859 -0.045 1.761 1.760 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.825 1.858 -0.044 1.760 1.760 1.772 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.826 1.859 -0.045 1.761 1.760 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.825 1.858 -0.044 1.760 1.760 1.773 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 55 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 56 6.832 1.857 -0.045 1.768 1.754 1.782 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.758 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.754 1.781 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 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 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 -0.084 -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 2.552 1.654 0.010 0.114 0.393 0.153 0.012 0.023 0.021 0.006 0.046 0.052 0.054 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 18. Mean atomic displacement = 0.0093 * Maximum dynamic memory allocated = 903 MB siesta: ============================== Begin CG move = 45 ============================== outcoor: Atomic coordinates (fractional): 1.00552147 0.66159248 0.37379224 1 1 Zn 0.50619432 0.66278543 0.37672218 1 2 Zn 1.02399518 0.32846763 0.37328428 1 3 Zn 0.46531873 0.32826464 0.37968316 1 4 Zn 1.00535549 0.99499630 0.37371588 1 5 Zn 0.50580932 0.99390074 0.37710482 1 6 Zn 0.68676727 0.65998976 0.38976031 2 7 O 0.18449325 0.66391499 0.38706094 2 8 O 0.67080605 0.33051990 0.38744674 2 9 O 0.20499401 0.32852512 0.38456453 2 10 O 0.68683572 1.00083319 0.38852811 2 11 O 0.18446905 0.99332394 0.38693758 2 12 O 0.23686795 0.15276894 0.35221079 1 13 Zn 0.43350585 0.15693471 0.34910637 2 14 O 0.73544192 0.82905638 0.35598411 1 15 Zn 0.92827482 0.82824249 0.34917697 2 16 O 0.23684097 0.82839776 0.35302987 1 17 Zn 0.43289587 0.82869375 0.35050495 2 18 O 0.73627373 0.50382002 0.35222470 1 19 Zn 0.93076219 0.49072750 0.35015465 2 20 O 0.23679806 0.50423548 0.35227862 1 21 Zn 0.43311902 0.49959349 0.34903794 2 22 O 0.73623925 0.15988227 0.35209990 1 23 Zn 0.93121885 0.16676328 0.35013806 2 24 O 0.49457414 0.16146597 0.28362337 1 25 Zn 0.99423263 0.82827146 0.28351786 1 26 Zn 0.49436199 0.82825105 0.28466393 1 27 Zn 0.99407235 0.49494228 0.28363361 1 28 Zn 0.49457637 0.49491618 0.28358423 1 29 Zn 0.99404237 0.16149267 0.28363811 1 30 Zn 0.18599023 0.16130737 0.28643421 2 31 O 0.68658328 0.82843406 0.28876075 2 32 O 0.18663171 0.82845282 0.28677133 2 33 O 0.68724386 0.49444406 0.28727747 2 34 O 0.18608639 0.49556399 0.28653575 2 35 O 0.68709256 0.16273942 0.28700702 2 36 O 0.24321538 0.99473597 0.25178560 1 37 Zn 0.43578452 0.99435748 0.25204621 2 38 O 0.74078152 0.66286017 0.25206731 1 39 Zn 0.93370416 0.66144685 0.25197131 2 40 O 0.24320249 0.66189018 0.25180268 1 41 Zn 0.43581723 0.66220966 0.25204985 2 42 O 0.74350829 0.32834999 0.25174120 1 43 Zn 0.93517733 0.32833065 0.25191627 2 44 O 0.24292604 0.32836467 0.25192183 1 45 Zn 0.43556442 0.32833641 0.25202465 2 46 O 0.74084494 0.99387154 0.25207635 1 47 Zn 0.93369373 0.99523183 0.25198741 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 0.66628694 0.32403147 0.44668072 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 0.5780 D Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7142 -92230.7105 -92230.7194 0.0235 -3.5180 Dipole moment in unit cell = 0.0000 0.0000 3.6583 D Electric field for dipole correction = -0.000000 -0.000000 -0.001763 Ry/Bohr/e siesta: 2 -92231.0362 -92230.6517 -92230.6603 0.1641 -3.8578 Dipole moment in unit cell = 0.0000 0.0000 0.9428 D Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e siesta: 3 -92230.7092 -92230.7090 -92230.7337 0.0141 -3.5276 Dipole moment in unit cell = 0.0000 0.0000 0.9196 D Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e siesta: 4 -92230.7090 -92230.7091 -92230.7179 0.0141 -3.5265 Dipole moment in unit cell = 0.0000 0.0000 0.8326 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: 5 -92230.7085 -92230.7078 -92230.7166 0.0079 -3.5136 Dipole moment in unit cell = 0.0000 0.0000 0.7882 D Electric field for dipole correction = -0.000000 -0.000000 -0.000380 Ry/Bohr/e siesta: 6 -92230.7085 -92230.7081 -92230.7170 0.0080 -3.5120 Dipole moment in unit cell = 0.0000 0.0000 0.9129 D Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e siesta: 7 -92230.7084 -92230.7068 -92230.7156 0.0083 -3.5216 Dipole moment in unit cell = 0.0000 0.0000 0.8208 D Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e siesta: 8 -92230.7082 -92230.7070 -92230.7159 0.0019 -3.5201 Dipole moment in unit cell = 0.0000 0.0000 0.8066 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 9 -92230.7081 -92230.7073 -92230.7161 0.0008 -3.5189 Dipole moment in unit cell = 0.0000 0.0000 0.8063 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 10 -92230.7081 -92230.7074 -92230.7161 0.0008 -3.5189 Dipole moment in unit cell = 0.0000 0.0000 0.8111 D Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e siesta: 11 -92230.7080 -92230.7075 -92230.7163 0.0002 -3.5185 Dipole moment in unit cell = 0.0000 0.0000 0.8123 D Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e siesta: E_KS(eV) = -92230.7076 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.433271 -4.637156 -1.400606 ---------------------------------------- Max 1.386469 Res 0.346254 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.196683 constrained Stress-tensor-Voigt (kbar): -23.83 -33.21 -16.18 -0.10 -0.36 1.09 (Free)E + p*V (eV/cell) -92184.4069 Target enthalpy (eV/cell) -92230.7163 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 0.467 0.213 1.978 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.219 0.464 0.214 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.222 3 11.260 0.493 0.214 1.977 1.983 1.972 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.281 0.537 0.198 1.981 1.970 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.237 0.194 0.208 5 11.225 0.468 0.212 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.216 0.461 0.214 1.979 1.979 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.214 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.222 17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.201 0.387 0.219 1.983 1.974 1.974 1.981 1.975 0.003 0.007 0.007 0.005 0.006 0.221 0.238 0.221 21 11.214 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 23 11.196 0.385 0.219 1.983 1.975 1.974 1.980 1.974 0.004 0.007 0.007 0.005 0.006 0.220 0.237 0.220 25 11.188 0.365 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 26 11.199 0.368 0.226 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.199 0.373 0.223 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.234 0.226 0.229 28 11.200 0.369 0.226 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.189 0.366 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 30 11.199 0.367 0.226 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.229 37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.204 0.396 0.206 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.226 41 11.198 0.384 0.212 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.191 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.202 0.395 0.207 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 49 11.170 0.326 0.244 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 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.169 0.326 0.244 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.170 0.326 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 54 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 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 0.228 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 0.230 65 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 0.228 0.229 67 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 69 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 0.228 0.229 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 0.191 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 0.191 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 0.479 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 1.896 -0.051 1.703 1.843 1.662 -0.085 -0.138 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.706 1.843 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.782 1.854 -0.037 1.749 1.806 1.679 -0.095 -0.113 -0.089 0.006 0.003 0.008 0.005 0.006 10 6.773 1.898 -0.053 1.707 1.866 1.622 -0.085 -0.136 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.784 1.892 -0.050 1.700 1.852 1.663 -0.085 -0.139 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.706 1.844 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.817 1.873 -0.051 1.732 1.726 1.814 -0.096 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.049 1.724 1.754 1.786 -0.095 -0.104 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.733 1.738 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.798 1.871 -0.048 1.728 1.755 1.763 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.817 1.873 -0.051 1.731 1.727 1.813 -0.096 -0.100 -0.115 0.008 0.007 0.006 0.008 0.006 24 6.799 1.870 -0.048 1.728 1.755 1.764 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.768 1.743 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.762 1.731 1.761 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.806 1.861 -0.043 1.766 1.743 1.756 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.773 1.730 1.771 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.813 1.862 -0.044 1.772 1.732 1.771 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.826 1.859 -0.045 1.761 1.759 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.824 1.858 -0.044 1.759 1.760 1.772 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.825 1.859 -0.045 1.760 1.759 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.859 -0.045 1.759 1.762 1.775 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.825 1.858 -0.044 1.759 1.760 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.832 1.857 -0.045 1.768 1.753 1.782 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 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 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.754 1.782 -0.106 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 6.843 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 72 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 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 1.813 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 2.549 1.659 0.010 0.114 0.392 0.147 0.012 0.023 0.021 0.006 0.046 0.052 0.054 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 904 MB siesta: ============================== Begin CG move = 46 ============================== outcoor: Atomic coordinates (fractional): 1.00551252 0.66159002 0.37379093 1 1 Zn 0.50619504 0.66278326 0.37672599 1 2 Zn 1.02389525 0.32846693 0.37328825 1 3 Zn 0.46532153 0.32826279 0.37971320 1 4 Zn 1.00533924 0.99499365 0.37371402 1 5 Zn 0.50580030 0.99389868 0.37710242 1 6 Zn 0.68672683 0.65999933 0.38975606 2 7 O 0.18449605 0.66390288 0.38705950 2 8 O 0.67082657 0.33053693 0.38745218 2 9 O 0.20492246 0.32852091 0.38456120 2 10 O 0.68681762 1.00082522 0.38851780 2 11 O 0.18446670 0.99331152 0.38693657 2 12 O 0.23685979 0.15277949 0.35221213 1 13 Zn 0.43349749 0.15697127 0.34910692 2 14 O 0.73544093 0.82904919 0.35598659 1 15 Zn 0.92827306 0.82823723 0.34917053 2 16 O 0.23683294 0.82839284 0.35302862 1 17 Zn 0.43289126 0.82868018 0.35049051 2 18 O 0.73625854 0.50383473 0.35222467 1 19 Zn 0.93074169 0.49074179 0.35014868 2 20 O 0.23679901 0.50421022 0.35227858 1 21 Zn 0.43312305 0.49956971 0.34904389 2 22 O 0.73623070 0.15987841 0.35209778 1 23 Zn 0.93120165 0.16674042 0.35013199 2 24 O 0.49457619 0.16147438 0.28362785 1 25 Zn 0.99422826 0.82826964 0.28351700 1 26 Zn 0.49436720 0.82824854 0.28464592 1 27 Zn 0.99407155 0.49493737 0.28363244 1 28 Zn 0.49457664 0.49490932 0.28359214 1 29 Zn 0.99404723 0.16149412 0.28363646 1 30 Zn 0.18599219 0.16130432 0.28643343 2 31 O 0.68659345 0.82843422 0.28874943 2 32 O 0.18663054 0.82844817 0.28676826 2 33 O 0.68724213 0.49444842 0.28727811 2 34 O 0.18608871 0.49556123 0.28653315 2 35 O 0.68709606 0.16274318 0.28701293 2 36 O 0.24322228 0.99473228 0.25178423 1 37 Zn 0.43578455 0.99437422 0.25204432 2 38 O 0.74079570 0.66285178 0.25206692 1 39 Zn 0.93370513 0.66143990 0.25196857 2 40 O 0.24321240 0.66189050 0.25180115 1 41 Zn 0.43581541 0.66219073 0.25204724 2 42 O 0.74349865 0.32835164 0.25174295 1 43 Zn 0.93516745 0.32833026 0.25191558 2 44 O 0.24294244 0.32836090 0.25192067 1 45 Zn 0.43556131 0.32833996 0.25202079 2 46 O 0.74086041 0.99387986 0.25207774 1 47 Zn 0.93369617 0.99523498 0.25198533 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 0.66624793 0.32405162 0.44668397 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 0.8227 D Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7080 -92230.7074 -92230.7161 0.0264 -3.5189 Dipole moment in unit cell = 0.0000 0.0000 0.6577 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: 2 -92230.7095 -92230.7082 -92230.7170 0.0089 -3.5140 Dipole moment in unit cell = 0.0000 0.0000 0.7277 D Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e siesta: 3 -92230.7086 -92230.7080 -92230.7167 0.0092 -3.5160 Dipole moment in unit cell = 0.0000 0.0000 0.8078 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 4 -92230.7081 -92230.7080 -92230.7168 0.0009 -3.5195 Dipole moment in unit cell = 0.0000 0.0000 0.8156 D Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e siesta: 5 -92230.7081 -92230.7080 -92230.7167 0.0004 -3.5198 Dipole moment in unit cell = 0.0000 0.0000 0.8115 D Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e siesta: E_KS(eV) = -92230.7080 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.451870 -4.636707 -1.418803 ---------------------------------------- Max 1.386855 Res 0.346214 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.188285 constrained Stress-tensor-Voigt (kbar): -23.84 -33.21 -16.19 -0.10 -0.36 1.08 (Free)E + p*V (eV/cell) -92184.3877 Target enthalpy (eV/cell) -92230.7167 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 0.467 0.213 1.978 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.219 0.464 0.214 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.222 3 11.260 0.493 0.214 1.977 1.983 1.972 1.978 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.281 0.537 0.198 1.981 1.970 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.237 0.194 0.207 5 11.225 0.468 0.212 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.216 0.461 0.213 1.979 1.979 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.214 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.242 0.222 17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.201 0.387 0.219 1.983 1.974 1.974 1.981 1.975 0.003 0.007 0.007 0.005 0.006 0.221 0.238 0.221 21 11.214 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 23 11.196 0.385 0.219 1.983 1.975 1.974 1.980 1.974 0.004 0.007 0.007 0.005 0.006 0.220 0.237 0.220 25 11.188 0.365 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 26 11.199 0.368 0.226 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.199 0.373 0.223 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.234 0.226 0.229 28 11.200 0.369 0.226 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.189 0.366 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 30 11.199 0.367 0.226 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.229 37 11.197 0.383 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.204 0.396 0.206 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.226 41 11.198 0.384 0.212 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.191 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.202 0.395 0.207 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 49 11.169 0.326 0.244 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 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.169 0.326 0.244 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.170 0.326 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 54 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 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 0.228 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 0.230 65 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 0.228 0.229 67 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 69 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 0.228 0.229 71 11.154 0.307 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 0.191 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 0.191 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 0.479 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 1.896 -0.051 1.703 1.843 1.662 -0.085 -0.138 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.706 1.843 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.782 1.854 -0.037 1.749 1.806 1.679 -0.095 -0.113 -0.089 0.006 0.003 0.008 0.005 0.006 10 6.773 1.898 -0.053 1.706 1.866 1.622 -0.085 -0.136 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.784 1.892 -0.050 1.700 1.852 1.663 -0.085 -0.139 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.705 1.844 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.817 1.873 -0.051 1.732 1.726 1.814 -0.096 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.049 1.724 1.754 1.786 -0.095 -0.104 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.733 1.738 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.798 1.871 -0.048 1.728 1.755 1.763 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.817 1.873 -0.051 1.731 1.727 1.813 -0.096 -0.100 -0.115 0.008 0.007 0.006 0.008 0.006 24 6.799 1.870 -0.048 1.728 1.755 1.764 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.768 1.744 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.762 1.731 1.761 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.806 1.861 -0.043 1.766 1.743 1.756 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.773 1.730 1.771 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.813 1.862 -0.044 1.772 1.732 1.771 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.826 1.859 -0.045 1.761 1.759 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.824 1.858 -0.044 1.759 1.760 1.772 -0.103 -0.106 -0.107 0.008 0.007 0.006 0.008 0.006 42 6.825 1.859 -0.045 1.760 1.759 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.859 -0.045 1.759 1.762 1.775 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.825 1.858 -0.044 1.760 1.760 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.832 1.857 -0.045 1.768 1.754 1.782 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 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 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.754 1.782 -0.106 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 6.843 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 72 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 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 1.813 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 2.549 1.659 0.010 0.114 0.392 0.147 0.012 0.023 0.021 0.006 0.046 0.052 0.054 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 19. Mean atomic displacement = 0.0089 * Maximum dynamic memory allocated = 905 MB siesta: ============================== Begin CG move = 47 ============================== outcoor: Atomic coordinates (fractional): 1.00521023 0.66172865 0.37379844 1 1 Zn 0.50588191 0.66258030 0.37695968 1 2 Zn 1.02536263 0.32853188 0.37328652 1 3 Zn 0.46482185 0.32836362 0.37976316 1 4 Zn 1.00517335 0.99499592 0.37374473 1 5 Zn 0.50613445 0.99409820 0.37703657 1 6 Zn 0.68707682 0.65995714 0.38982911 2 7 O 0.18449018 0.66412389 0.38710045 2 8 O 0.66988288 0.33031143 0.38729228 2 9 O 0.20708462 0.32850982 0.38467839 2 10 O 0.68705076 1.00091201 0.38871787 2 11 O 0.18439722 0.99320451 0.38699659 2 12 O 0.23706369 0.15247950 0.35217608 1 13 Zn 0.43333508 0.15686883 0.34890503 2 14 O 0.73528346 0.82915273 0.35602306 1 15 Zn 0.92868121 0.82834227 0.34916261 2 16 O 0.23649974 0.82836612 0.35308173 1 17 Zn 0.43253378 0.82856255 0.35064465 2 18 O 0.73660019 0.50353696 0.35224357 1 19 Zn 0.93165335 0.49011683 0.35029333 2 20 O 0.23683099 0.50458521 0.35226500 1 21 Zn 0.43321259 0.49981917 0.34882728 2 22 O 0.73641195 0.16032459 0.35211112 1 23 Zn 0.93196398 0.16746443 0.35027344 2 24 O 0.49436075 0.16152110 0.28356821 1 25 Zn 0.99395165 0.82821545 0.28352618 1 26 Zn 0.49427377 0.82832440 0.28517006 1 27 Zn 0.99396073 0.49509504 0.28363758 1 28 Zn 0.49451293 0.49491810 0.28349388 1 29 Zn 0.99395949 0.16149127 0.28362219 1 30 Zn 0.18607680 0.16140685 0.28648215 2 31 O 0.68649144 0.82836390 0.28888062 2 32 O 0.18658081 0.82848983 0.28684447 2 33 O 0.68717993 0.49451501 0.28730681 2 34 O 0.18604427 0.49556660 0.28655353 2 35 O 0.68705676 0.16270811 0.28703202 2 36 O 0.24331330 0.99467956 0.25178365 1 37 Zn 0.43583179 0.99411622 0.25211689 2 38 O 0.74029516 0.66283109 0.25208884 1 39 Zn 0.93371703 0.66161443 0.25204219 2 40 O 0.24326031 0.66195900 0.25179103 1 41 Zn 0.43586424 0.66255892 0.25214276 2 42 O 0.74360024 0.32844866 0.25173987 1 43 Zn 0.93549605 0.32834466 0.25193198 2 44 O 0.24284833 0.32839466 0.25190576 1 45 Zn 0.43539245 0.32822054 0.25208398 2 46 O 0.74031897 0.99386763 0.25207681 1 47 Zn 0.93370312 0.99508862 0.25202618 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 0.66722023 0.32358627 0.44661680 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 0.8914 D Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7190 -92230.6407 -92230.6494 0.0098 -3.5211 Dipole moment in unit cell = 0.0000 0.0000 0.0440 D Electric field for dipole correction = -0.000000 -0.000000 -0.000021 Ry/Bohr/e siesta: 2 -92230.7474 -92230.7124 -92230.7211 0.0241 -3.5051 Dipole moment in unit cell = 0.0000 0.0000 0.7781 D Electric field for dipole correction = -0.000000 -0.000000 -0.000375 Ry/Bohr/e siesta: 3 -92230.7178 -92230.6523 -92230.6612 0.0066 -3.5169 Dipole moment in unit cell = 0.0000 0.0000 0.7225 D Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e siesta: 4 -92230.7176 -92230.6645 -92230.6732 0.0049 -3.5156 Dipole moment in unit cell = 0.0000 0.0000 0.7906 D Electric field for dipole correction = -0.000000 -0.000000 -0.000381 Ry/Bohr/e siesta: 5 -92230.7173 -92230.6844 -92230.6931 0.0033 -3.5200 Dipole moment in unit cell = 0.0000 0.0000 0.7203 D Electric field for dipole correction = -0.000000 -0.000000 -0.000347 Ry/Bohr/e siesta: 6 -92230.7174 -92230.6947 -92230.7035 0.0030 -3.5167 Dipole moment in unit cell = 0.0000 0.0000 0.8041 D Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e siesta: 7 -92230.7170 -92230.7089 -92230.7176 0.0016 -3.5205 Dipole moment in unit cell = 0.0000 0.0000 0.8126 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: 8 -92230.7168 -92230.7149 -92230.7236 0.0005 -3.5189 Dipole moment in unit cell = 0.0000 0.0000 0.8059 D Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e siesta: E_KS(eV) = -92230.7156 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.396263 -4.718132 -1.259675 ---------------------------------------- Max 1.386998 Res 0.346235 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.170146 constrained Stress-tensor-Voigt (kbar): -23.30 -33.14 -16.13 -0.09 -0.36 1.13 (Free)E + p*V (eV/cell) -92184.8184 Target enthalpy (eV/cell) -92230.7243 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 0.467 0.213 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 2 11.221 0.466 0.212 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.177 0.222 3 11.260 0.493 0.214 1.977 1.983 1.972 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.280 0.537 0.196 1.981 1.971 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.237 0.193 0.208 5 11.225 0.468 0.212 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.218 0.463 0.213 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.214 0.345 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.224 0.389 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.222 17 11.215 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.203 0.391 0.218 1.983 1.974 1.974 1.981 1.975 0.003 0.007 0.007 0.005 0.006 0.221 0.238 0.221 21 11.215 0.345 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.388 0.218 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.007 0.005 0.006 0.220 0.237 0.220 25 11.186 0.363 0.228 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 26 11.197 0.366 0.226 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.199 0.372 0.223 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.234 0.227 0.229 28 11.200 0.369 0.226 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 29 11.187 0.364 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 30 11.200 0.368 0.226 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.198 0.385 0.212 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.204 0.397 0.206 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.226 41 11.199 0.385 0.212 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.192 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.231 0.225 45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.203 0.396 0.206 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.225 49 11.170 0.327 0.244 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 50 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 51 11.170 0.327 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.170 0.327 0.244 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.169 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 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 0.228 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 11.155 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 0.228 0.229 67 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 69 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 0.228 0.229 71 11.154 0.307 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 0.230 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 1.981 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.896 -0.051 1.702 1.843 1.661 -0.085 -0.138 -0.080 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.705 1.843 1.652 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.782 1.854 -0.037 1.750 1.805 1.679 -0.096 -0.112 -0.089 0.006 0.003 0.008 0.005 0.006 10 6.772 1.899 -0.054 1.707 1.866 1.620 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.699 1.851 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.705 1.843 1.652 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.733 1.726 1.814 -0.096 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.723 1.754 1.788 -0.095 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.734 1.737 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.798 1.871 -0.048 1.728 1.755 1.762 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.817 1.873 -0.051 1.732 1.726 1.813 -0.096 -0.100 -0.115 0.008 0.007 0.006 0.008 0.006 24 6.798 1.870 -0.048 1.727 1.755 1.763 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.809 1.862 -0.044 1.768 1.743 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.762 1.730 1.761 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.766 1.743 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.773 1.729 1.771 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.813 1.862 -0.044 1.772 1.732 1.771 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.825 1.859 -0.045 1.761 1.759 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.824 1.858 -0.044 1.759 1.759 1.773 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.825 1.859 -0.045 1.761 1.759 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.759 1.763 1.775 -0.102 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.824 1.858 -0.044 1.759 1.759 1.773 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.832 1.857 -0.045 1.768 1.753 1.782 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 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 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.768 1.753 1.782 -0.106 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 1.767 1.780 1.773 -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 -0.106 -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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.549 1.662 0.010 0.114 0.392 0.146 0.012 0.023 0.020 0.006 0.046 0.052 0.053 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 906 MB siesta: ============================== Begin CG move = 48 ============================== outcoor: Atomic coordinates (fractional): 1.00472657 0.66195046 0.37381045 1 1 Zn 0.50538090 0.66225557 0.37733359 1 2 Zn 1.02771043 0.32863579 0.37328374 1 3 Zn 0.46402238 0.32852496 0.37984309 1 4 Zn 1.00490792 0.99499956 0.37379385 1 5 Zn 0.50666909 0.99441743 0.37693121 1 6 Zn 0.68763680 0.65988964 0.38994601 2 7 O 0.18448079 0.66447749 0.38716598 2 8 O 0.66837296 0.32995062 0.38703643 2 9 O 0.21054406 0.32849206 0.38486589 2 10 O 0.68742379 1.00105087 0.38903798 2 11 O 0.18428605 0.99303329 0.38709261 2 12 O 0.23738992 0.15199951 0.35211840 1 13 Zn 0.43307523 0.15670493 0.34858202 2 14 O 0.73503150 0.82931840 0.35608140 1 15 Zn 0.92933425 0.82851033 0.34914995 2 16 O 0.23596663 0.82832335 0.35316671 1 17 Zn 0.43196181 0.82837434 0.35089128 2 18 O 0.73714683 0.50306052 0.35227380 1 19 Zn 0.93311201 0.48911690 0.35052476 2 20 O 0.23688217 0.50518519 0.35224328 1 21 Zn 0.43335585 0.50021830 0.34848072 2 22 O 0.73670195 0.16103846 0.35213247 1 23 Zn 0.93318370 0.16862285 0.35049975 2 24 O 0.49401605 0.16159585 0.28347279 1 25 Zn 0.99350906 0.82812875 0.28354086 1 26 Zn 0.49412428 0.82844578 0.28600867 1 27 Zn 0.99378341 0.49534730 0.28364582 1 28 Zn 0.49441101 0.49493214 0.28333667 1 29 Zn 0.99381910 0.16148671 0.28359936 1 30 Zn 0.18621217 0.16157090 0.28656010 2 31 O 0.68632822 0.82825139 0.28909052 2 32 O 0.18650125 0.82855648 0.28696639 2 33 O 0.68708042 0.49462156 0.28735273 2 34 O 0.18597316 0.49557521 0.28658614 2 35 O 0.68699388 0.16265200 0.28706256 2 36 O 0.24345894 0.99459520 0.25178272 1 37 Zn 0.43590738 0.99370343 0.25223300 2 38 O 0.73949428 0.66279799 0.25212393 1 39 Zn 0.93373608 0.66189367 0.25215998 2 40 O 0.24333696 0.66206860 0.25177484 1 41 Zn 0.43594236 0.66314803 0.25229560 2 42 O 0.74376278 0.32860390 0.25173492 1 43 Zn 0.93602182 0.32836769 0.25195822 2 44 O 0.24269774 0.32844868 0.25188191 1 45 Zn 0.43512228 0.32802948 0.25218507 2 46 O 0.73945266 0.99384806 0.25207533 1 47 Zn 0.93371423 0.99485444 0.25209153 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 0.66877590 0.32284172 0.44650934 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 0.9571 D Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7165 -92230.5889 -92230.5977 0.0187 -3.5239 Dipole moment in unit cell = -0.0000 -0.0000 -0.6566 D Electric field for dipole correction = 0.000000 0.000000 0.000316 Ry/Bohr/e siesta: 2 -92230.8175 -92230.6954 -92230.7041 0.0442 -3.5255 Dipole moment in unit cell = 0.0000 0.0000 0.7609 D Electric field for dipole correction = -0.000000 -0.000000 -0.000367 Ry/Bohr/e siesta: 3 -92230.7133 -92230.6060 -92230.6148 0.0152 -3.5165 Dipole moment in unit cell = 0.0000 0.0000 0.6992 D Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e siesta: 4 -92230.7129 -92230.6156 -92230.6243 0.0134 -3.5149 Dipole moment in unit cell = 0.0000 0.0000 0.7888 D Electric field for dipole correction = -0.000000 -0.000000 -0.000380 Ry/Bohr/e siesta: 5 -92230.7124 -92230.6637 -92230.6724 0.0067 -3.5226 Dipole moment in unit cell = 0.0000 0.0000 0.7127 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 6 -92230.7125 -92230.6650 -92230.6738 0.0062 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 0.7895 D Electric field for dipole correction = -0.000000 -0.000000 -0.000381 Ry/Bohr/e siesta: 7 -92230.7115 -92230.7000 -92230.7088 0.0031 -3.5219 Dipole moment in unit cell = 0.0000 0.0000 0.7971 D Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e siesta: 8 -92230.7115 -92230.7010 -92230.7097 0.0025 -3.5220 Dipole moment in unit cell = 0.0000 0.0000 0.8000 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 9 -92230.7111 -92230.7090 -92230.7178 0.0007 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 0.7980 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: 10 -92230.7111 -92230.7095 -92230.7182 0.0006 -3.5192 Dipole moment in unit cell = 0.0000 0.0000 0.7980 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: 11 -92230.7110 -92230.7102 -92230.7190 0.0003 -3.5202 Dipole moment in unit cell = 0.0000 0.0000 0.8010 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: E_KS(eV) = -92230.7106 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.389905 -4.866508 -1.171769 ---------------------------------------- Max 1.386775 Res 0.348810 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.212397 constrained Stress-tensor-Voigt (kbar): -22.43 -33.08 -16.07 -0.07 -0.36 1.19 (Free)E + p*V (eV/cell) -92185.4459 Target enthalpy (eV/cell) -92230.7193 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 0.467 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 2 11.223 0.471 0.210 1.979 1.979 1.975 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.176 0.222 3 11.262 0.494 0.214 1.976 1.983 1.972 1.977 1.971 0.007 0.003 0.002 0.004 0.008 0.239 0.181 0.230 4 11.278 0.538 0.193 1.981 1.971 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.237 0.192 0.209 5 11.224 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.221 0.466 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.223 13 11.213 0.343 0.247 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.224 15 11.226 0.392 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.222 17 11.214 0.364 0.230 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.244 0.220 19 11.206 0.397 0.215 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.221 0.238 0.220 21 11.216 0.345 0.247 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.201 0.392 0.216 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.008 0.005 0.006 0.220 0.237 0.220 25 11.185 0.359 0.230 1.980 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.225 0.225 26 11.195 0.363 0.228 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.198 0.371 0.223 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.227 0.229 28 11.200 0.369 0.226 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 29 11.186 0.362 0.229 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.233 0.225 0.225 30 11.200 0.370 0.225 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 37 11.199 0.386 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.205 0.398 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.225 41 11.200 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.195 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.227 0.231 0.225 45 11.196 0.385 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.204 0.399 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.225 49 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 0.229 0.225 50 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 51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.225 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.171 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.170 0.328 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 61 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 0.228 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 11.155 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 0.228 0.229 67 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 0.230 69 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 0.228 0.229 71 11.154 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.479 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.777 1.897 -0.051 1.700 1.843 1.659 -0.084 -0.138 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.778 1.888 -0.048 1.704 1.843 1.654 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.782 1.854 -0.037 1.751 1.804 1.679 -0.096 -0.112 -0.089 0.006 0.003 0.008 0.005 0.006 10 6.770 1.901 -0.054 1.707 1.866 1.617 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.779 1.895 -0.050 1.699 1.848 1.659 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.047 1.705 1.843 1.652 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.735 1.725 1.813 -0.097 -0.100 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.814 1.871 -0.050 1.721 1.754 1.791 -0.094 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.813 1.871 -0.050 1.736 1.736 1.792 -0.096 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.726 1.755 1.762 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.817 1.873 -0.051 1.734 1.724 1.814 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.796 1.871 -0.047 1.726 1.755 1.762 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.768 1.742 1.760 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.763 1.729 1.762 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.804 1.861 -0.043 1.766 1.741 1.757 -0.104 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.811 1.862 -0.044 1.772 1.729 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.741 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.812 1.862 -0.044 1.771 1.730 1.772 -0.105 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.824 1.859 -0.044 1.762 1.757 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.823 1.858 -0.044 1.757 1.759 1.774 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.823 1.859 -0.044 1.761 1.758 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.761 1.762 1.775 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.758 1.765 1.775 -0.102 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.822 1.858 -0.044 1.757 1.758 1.773 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.832 1.858 -0.045 1.769 1.753 1.782 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 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 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 6.832 1.858 -0.045 1.769 1.753 1.783 -0.106 -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 1.774 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 1.767 1.779 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 -0.106 -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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.549 1.666 0.010 0.115 0.391 0.143 0.011 0.023 0.019 0.006 0.046 0.052 0.052 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 906 MB siesta: ============================== Begin CG move = 49 ============================== outcoor: Atomic coordinates (fractional): 1.00508298 0.66178700 0.37380160 1 1 Zn 0.50575010 0.66249487 0.37705805 1 2 Zn 1.02598030 0.32855922 0.37328579 1 3 Zn 0.46461152 0.32840607 0.37978419 1 4 Zn 1.00510352 0.99499688 0.37375765 1 5 Zn 0.50627511 0.99418218 0.37700885 1 6 Zn 0.68722414 0.65993938 0.38985987 2 7 O 0.18448771 0.66421692 0.38711769 2 8 O 0.66948564 0.33021650 0.38722497 2 9 O 0.20799475 0.32850515 0.38472772 2 10 O 0.68714890 1.00094854 0.38880209 2 11 O 0.18436797 0.99315946 0.38702185 2 12 O 0.23714952 0.15235322 0.35216091 1 13 Zn 0.43326672 0.15682571 0.34882005 2 14 O 0.73521717 0.82919632 0.35603841 1 15 Zn 0.92885302 0.82838648 0.34915928 2 16 O 0.23635949 0.82835486 0.35310409 1 17 Zn 0.43238330 0.82851304 0.35070954 2 18 O 0.73674401 0.50341161 0.35225152 1 19 Zn 0.93203711 0.48985376 0.35035421 2 20 O 0.23684446 0.50474306 0.35225929 1 21 Zn 0.43325028 0.49992417 0.34873611 2 22 O 0.73648825 0.16051240 0.35211674 1 23 Zn 0.93228487 0.16776919 0.35033298 2 24 O 0.49427006 0.16154077 0.28354311 1 25 Zn 0.99383521 0.82819264 0.28353004 1 26 Zn 0.49423444 0.82835634 0.28539068 1 27 Zn 0.99391408 0.49516140 0.28363975 1 28 Zn 0.49448612 0.49492179 0.28345252 1 29 Zn 0.99392256 0.16149007 0.28361619 1 30 Zn 0.18611242 0.16145001 0.28650266 2 31 O 0.68644850 0.82833430 0.28893584 2 32 O 0.18655988 0.82850737 0.28687654 2 33 O 0.68715375 0.49454304 0.28731889 2 34 O 0.18602556 0.49556887 0.28656211 2 35 O 0.68704022 0.16269335 0.28704006 2 36 O 0.24335162 0.99465737 0.25178340 1 37 Zn 0.43585168 0.99400762 0.25214743 2 38 O 0.74008446 0.66282238 0.25209807 1 39 Zn 0.93372204 0.66168789 0.25207318 2 40 O 0.24328048 0.66198784 0.25178677 1 41 Zn 0.43588479 0.66271391 0.25218297 2 42 O 0.74364300 0.32848950 0.25173857 1 43 Zn 0.93563438 0.32835071 0.25193889 2 44 O 0.24280871 0.32840887 0.25189949 1 45 Zn 0.43532138 0.32817027 0.25211057 2 46 O 0.74009105 0.99386248 0.25207642 1 47 Zn 0.93370604 0.99502701 0.25204337 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 0.66762950 0.32339039 0.44658853 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 0.7360 D Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7209 -92230.8010 -92230.8098 0.0259 -3.5189 Dipole moment in unit cell = 0.0000 0.0000 1.2838 D Electric field for dipole correction = -0.000000 -0.000000 -0.000619 Ry/Bohr/e siesta: 2 -92230.7348 -92230.7110 -92230.7197 0.0203 -3.5406 Dipole moment in unit cell = 0.0000 0.0000 0.9568 D Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e siesta: 3 -92230.7188 -92230.7636 -92230.7723 0.0146 -3.5262 Dipole moment in unit cell = 0.0000 0.0000 0.7734 D Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e siesta: 4 -92230.7184 -92230.7518 -92230.7605 0.0108 -3.5170 Dipole moment in unit cell = 0.0000 0.0000 0.7637 D Electric field for dipole correction = -0.000000 -0.000000 -0.000368 Ry/Bohr/e siesta: 5 -92230.7192 -92230.7385 -92230.7472 0.0085 -3.5158 Dipole moment in unit cell = 0.0000 0.0000 0.7831 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: 6 -92230.7181 -92230.7208 -92230.7295 0.0031 -3.5166 Dipole moment in unit cell = 0.0000 0.0000 0.8076 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 7 -92230.7180 -92230.7199 -92230.7286 0.0023 -3.5179 Dipole moment in unit cell = 0.0000 0.0000 0.7992 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: 8 -92230.7177 -92230.7172 -92230.7259 0.0006 -3.5202 Dipole moment in unit cell = 0.0000 0.0000 0.8015 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 9 -92230.7177 -92230.7171 -92230.7259 0.0005 -3.5203 Dipole moment in unit cell = 0.0000 0.0000 0.8016 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 10 -92230.7177 -92230.7172 -92230.7260 0.0002 -3.5194 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: E_KS(eV) = -92230.7173 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.353193 -4.743477 -1.192868 ---------------------------------------- Max 1.386920 Res 0.346646 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.185649 constrained Stress-tensor-Voigt (kbar): -23.09 -33.14 -16.11 -0.09 -0.35 1.14 (Free)E + p*V (eV/cell) -92184.9719 Target enthalpy (eV/cell) -92230.7260 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 0.467 0.213 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 2 11.221 0.468 0.212 1.979 1.979 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.177 0.222 3 11.261 0.493 0.214 1.977 1.983 1.972 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.279 0.538 0.195 1.981 1.971 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.237 0.193 0.208 5 11.225 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.219 0.464 0.213 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.223 13 11.214 0.344 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.225 0.390 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.242 0.222 17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.204 0.393 0.217 1.983 1.974 1.974 1.981 1.975 0.003 0.007 0.008 0.006 0.006 0.221 0.238 0.220 21 11.215 0.345 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.199 0.389 0.217 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.008 0.005 0.006 0.220 0.237 0.220 25 11.186 0.362 0.229 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.226 26 11.197 0.365 0.227 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.230 27 11.199 0.372 0.223 1.981 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.234 0.227 0.229 28 11.200 0.369 0.226 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 29 11.187 0.363 0.228 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.224 0.225 30 11.200 0.369 0.226 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.230 37 11.198 0.385 0.212 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.205 0.397 0.206 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.226 41 11.199 0.386 0.212 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.193 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.231 0.225 45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.204 0.397 0.205 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.225 49 11.170 0.327 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 50 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 51 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.171 0.327 0.244 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 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 0.234 0.228 0.225 61 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 0.228 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 11.155 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 0.228 0.229 67 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 0.230 69 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 0.228 0.229 71 11.154 0.307 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 0.230 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 0.191 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.896 -0.051 1.702 1.843 1.660 -0.085 -0.138 -0.080 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.705 1.843 1.653 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.782 1.854 -0.037 1.750 1.805 1.679 -0.096 -0.112 -0.089 0.006 0.003 0.008 0.005 0.006 10 6.771 1.899 -0.054 1.707 1.866 1.620 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.781 1.894 -0.050 1.699 1.850 1.661 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.047 1.705 1.843 1.652 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.722 1.754 1.789 -0.095 -0.103 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.812 1.871 -0.049 1.734 1.737 1.792 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.798 1.871 -0.048 1.727 1.755 1.762 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.817 1.873 -0.051 1.733 1.725 1.813 -0.096 -0.100 -0.115 0.008 0.007 0.006 0.008 0.006 24 6.797 1.870 -0.048 1.727 1.755 1.763 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.762 1.730 1.761 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.766 1.742 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.811 1.862 -0.044 1.772 1.729 1.772 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.812 1.862 -0.044 1.771 1.731 1.772 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.825 1.859 -0.045 1.761 1.758 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.824 1.858 -0.044 1.758 1.759 1.773 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.824 1.859 -0.045 1.761 1.758 1.772 -0.103 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.759 1.764 1.775 -0.102 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.823 1.858 -0.044 1.758 1.759 1.773 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.832 1.857 -0.045 1.769 1.753 1.782 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 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 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 6.832 1.857 -0.045 1.768 1.753 1.782 -0.106 -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 1.774 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 1.767 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 -0.106 -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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.549 1.663 0.010 0.115 0.392 0.145 0.011 0.023 0.020 0.006 0.046 0.052 0.053 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 20. Mean atomic displacement = 0.0127 * Maximum dynamic memory allocated = 907 MB siesta: ============================== Begin CG move = 50 ============================== outcoor: Atomic coordinates (fractional): 1.00529939 0.66157507 0.37388569 1 1 Zn 0.50618899 0.66209127 0.37729701 1 2 Zn 1.02670523 0.32844377 0.37351569 1 3 Zn 0.46368633 0.32842690 0.38011440 1 4 Zn 1.00505047 0.99532873 0.37381651 1 5 Zn 0.50636717 0.99450763 0.37686744 1 6 Zn 0.68672529 0.65975093 0.38982192 2 7 O 0.18404932 0.66406987 0.38721506 2 8 O 0.66779054 0.33026036 0.38720373 2 9 O 0.21043440 0.32847954 0.38486756 2 10 O 0.68742550 1.00149516 0.38893977 2 11 O 0.18401846 0.99306506 0.38712254 2 12 O 0.23714162 0.15185053 0.35219349 1 13 Zn 0.43333490 0.15723367 0.34864467 2 14 O 0.73566754 0.82914418 0.35617724 1 15 Zn 0.92877740 0.82849413 0.34904075 2 16 O 0.23579009 0.82847954 0.35311842 1 17 Zn 0.43192973 0.82823234 0.35106567 2 18 O 0.73699405 0.50354194 0.35230166 1 19 Zn 0.93314421 0.48900823 0.35056813 2 20 O 0.23700978 0.50483055 0.35221478 1 21 Zn 0.43358648 0.49995739 0.34861671 2 22 O 0.73694482 0.16052258 0.35212075 1 23 Zn 0.93311179 0.16866758 0.35055518 2 24 O 0.49440126 0.16147662 0.28353320 1 25 Zn 0.99412273 0.82832770 0.28357207 1 26 Zn 0.49398741 0.82832815 0.28650853 1 27 Zn 0.99405214 0.49525834 0.28364738 1 28 Zn 0.49445272 0.49486221 0.28344876 1 29 Zn 0.99413868 0.16132203 0.28362397 1 30 Zn 0.18610717 0.16145963 0.28650013 2 31 O 0.68655622 0.82833386 0.28899955 2 32 O 0.18633476 0.82848198 0.28689496 2 33 O 0.68726533 0.49452952 0.28740305 2 34 O 0.18592687 0.49561527 0.28652620 2 35 O 0.68712304 0.16286020 0.28717939 2 36 O 0.24352289 0.99455426 0.25182226 1 37 Zn 0.43615537 0.99356211 0.25222524 2 38 O 0.73896799 0.66282010 0.25213220 1 39 Zn 0.93318532 0.66159713 0.25204688 2 40 O 0.24353488 0.66217820 0.25182691 1 41 Zn 0.43612736 0.66327022 0.25225983 2 42 O 0.74378139 0.32854428 0.25179285 1 43 Zn 0.93568694 0.32848077 0.25193186 2 44 O 0.24275804 0.32840658 0.25191433 1 45 Zn 0.43503335 0.32825383 0.25198067 2 46 O 0.73896142 0.99385957 0.25215976 1 47 Zn 0.93323310 0.99508341 0.25203336 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 0.66913145 0.32267254 0.44639006 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 1.0456 D Electric field for dipole correction = -0.000000 -0.000000 -0.000504 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7291 -92230.6439 -92230.6526 0.0195 -3.5281 Dipole moment in unit cell = -0.0000 -0.0000 -1.1877 D Electric field for dipole correction = 0.000000 0.000000 0.000572 Ry/Bohr/e siesta: 2 -92230.9190 -92230.6995 -92230.7081 0.0521 -3.5578 Dipole moment in unit cell = 0.0000 0.0000 0.7981 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: 3 -92230.7258 -92230.6545 -92230.6632 0.0168 -3.5169 Dipole moment in unit cell = 0.0000 0.0000 0.7537 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 4 -92230.7255 -92230.6574 -92230.6660 0.0160 -3.5153 Dipole moment in unit cell = 0.0000 0.0000 0.8567 D Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e siesta: 5 -92230.7245 -92230.6919 -92230.7005 0.0101 -3.5232 Dipole moment in unit cell = 0.0000 0.0000 0.8075 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 6 -92230.7245 -92230.6921 -92230.7008 0.0076 -3.5208 Dipole moment in unit cell = 0.0000 0.0000 0.8385 D Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e siesta: 7 -92230.7239 -92230.7112 -92230.7200 0.0068 -3.5234 Dipole moment in unit cell = 0.0000 0.0000 0.8229 D Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e siesta: 8 -92230.7237 -92230.7167 -92230.7254 0.0027 -3.5227 Dipole moment in unit cell = 0.0000 0.0000 0.8228 D Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e siesta: 9 -92230.7234 -92230.7213 -92230.7299 0.0009 -3.5198 Dipole moment in unit cell = 0.0000 0.0000 0.8212 D Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e siesta: 10 -92230.7234 -92230.7215 -92230.7302 0.0009 -3.5197 Dipole moment in unit cell = 0.0000 0.0000 0.8274 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: 11 -92230.7234 -92230.7226 -92230.7312 0.0004 -3.5207 Dipole moment in unit cell = 0.0000 0.0000 0.8290 D Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e siesta: E_KS(eV) = -92230.7227 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.879310 -4.726992 -1.626925 ---------------------------------------- Max 1.387589 Res 0.347345 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.253021 constrained Stress-tensor-Voigt (kbar): -22.94 -32.80 -16.11 -0.12 -0.39 1.24 (Free)E + p*V (eV/cell) -92185.2876 Target enthalpy (eV/cell) -92230.7314 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 0.468 0.213 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.219 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.177 0.222 3 11.262 0.495 0.214 1.976 1.983 1.972 1.977 1.971 0.007 0.003 0.002 0.004 0.008 0.239 0.181 0.230 4 11.277 0.536 0.193 1.981 1.971 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.192 0.209 5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.222 0.467 0.212 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.223 13 11.215 0.345 0.247 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.226 0.392 0.216 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.215 0.367 0.229 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.220 19 11.205 0.395 0.216 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.008 0.006 0.006 0.220 0.238 0.220 21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.200 0.390 0.217 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.220 0.237 0.220 25 11.187 0.363 0.228 1.981 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.225 26 11.198 0.367 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.201 0.373 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.228 0.230 28 11.201 0.370 0.225 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.188 0.365 0.227 1.981 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.225 30 11.202 0.372 0.224 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.200 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.225 41 11.199 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.193 0.381 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.195 0.384 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.203 0.397 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.225 49 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 0.229 0.225 50 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 51 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 0.229 0.225 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.170 0.326 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 54 11.170 0.328 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 61 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 0.228 0.229 63 11.155 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 0.228 0.230 65 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 0.230 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 0.191 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 1.895 -0.051 1.703 1.845 1.661 -0.085 -0.138 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.784 1.855 -0.038 1.751 1.808 1.677 -0.096 -0.113 -0.089 0.006 0.004 0.008 0.006 0.005 10 6.769 1.901 -0.054 1.706 1.866 1.617 -0.085 -0.135 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.779 1.894 -0.050 1.699 1.849 1.660 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.735 1.725 1.814 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.754 1.788 -0.095 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.736 1.737 1.793 -0.096 -0.100 -0.113 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.726 1.755 1.762 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.817 1.873 -0.051 1.734 1.724 1.814 -0.097 -0.100 -0.116 0.008 0.006 0.006 0.008 0.006 24 6.797 1.871 -0.048 1.726 1.755 1.762 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.761 1.730 1.762 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.806 1.861 -0.043 1.767 1.742 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.772 1.729 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.742 1.759 -0.105 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.813 1.862 -0.044 1.772 1.731 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.044 1.762 1.756 1.771 -0.103 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 40 6.821 1.858 -0.043 1.757 1.757 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.044 1.761 1.756 1.770 -0.103 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.759 1.764 1.774 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.821 1.858 -0.043 1.757 1.757 1.773 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 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 56 6.832 1.858 -0.045 1.769 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 1.857 -0.045 1.768 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.858 -0.045 1.769 1.753 1.783 -0.106 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 1.767 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 1.768 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 1.869 -0.051 1.763 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 -0.084 -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 2.547 1.661 0.010 0.116 0.393 0.143 0.012 0.022 0.019 0.006 0.046 0.052 0.053 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 908 MB siesta: ============================== Begin CG move = 51 ============================== outcoor: Atomic coordinates (fractional): 1.00521987 0.66165294 0.37385479 1 1 Zn 0.50602773 0.66223956 0.37720921 1 2 Zn 1.02643887 0.32848619 0.37343122 1 3 Zn 0.46402628 0.32841924 0.37999307 1 4 Zn 1.00506996 0.99520679 0.37379488 1 5 Zn 0.50633334 0.99438805 0.37691940 1 6 Zn 0.68690859 0.65982017 0.38983587 2 7 O 0.18421040 0.66412390 0.38717929 2 8 O 0.66841338 0.33024425 0.38721153 2 9 O 0.20953799 0.32848895 0.38481618 2 10 O 0.68732387 1.00129431 0.38888918 2 11 O 0.18414688 0.99309974 0.38708554 2 12 O 0.23714452 0.15203524 0.35218152 1 13 Zn 0.43330985 0.15708378 0.34870911 2 14 O 0.73550206 0.82916334 0.35612623 1 15 Zn 0.92880519 0.82845457 0.34908430 2 16 O 0.23599931 0.82843373 0.35311315 1 17 Zn 0.43209638 0.82833548 0.35093482 2 18 O 0.73690218 0.50349405 0.35228324 1 19 Zn 0.93273742 0.48931891 0.35048953 2 20 O 0.23694904 0.50479840 0.35223114 1 21 Zn 0.43346295 0.49994519 0.34866058 2 22 O 0.73677706 0.16051884 0.35211927 1 23 Zn 0.93280795 0.16833748 0.35047354 2 24 O 0.49435306 0.16150019 0.28353684 1 25 Zn 0.99401708 0.82827808 0.28355662 1 26 Zn 0.49407818 0.82833851 0.28609779 1 27 Zn 0.99400141 0.49522272 0.28364457 1 28 Zn 0.49446499 0.49488410 0.28345014 1 29 Zn 0.99405927 0.16138377 0.28362111 1 30 Zn 0.18610910 0.16145609 0.28650106 2 31 O 0.68651664 0.82833402 0.28897614 2 32 O 0.18641748 0.82849131 0.28688819 2 33 O 0.68722434 0.49453449 0.28737213 2 34 O 0.18596313 0.49559822 0.28653939 2 35 O 0.68709261 0.16279889 0.28712819 2 36 O 0.24345996 0.99459215 0.25180798 1 37 Zn 0.43604379 0.99372581 0.25219665 2 38 O 0.73937822 0.66282094 0.25211966 1 39 Zn 0.93338253 0.66163048 0.25205654 2 40 O 0.24344140 0.66210826 0.25181216 1 41 Zn 0.43603823 0.66306581 0.25223159 2 42 O 0.74373054 0.32852415 0.25177291 1 43 Zn 0.93566763 0.32843298 0.25193444 2 44 O 0.24277666 0.32840742 0.25190888 1 45 Zn 0.43513918 0.32822313 0.25202840 2 46 O 0.73937649 0.99386064 0.25212914 1 47 Zn 0.93340687 0.99506269 0.25203704 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 0.66857958 0.32293630 0.44646298 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 0.7530 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7259 -92230.7509 -92230.7596 0.0156 -3.5187 Dipole moment in unit cell = 0.0000 0.0000 1.4163 D Electric field for dipole correction = -0.000000 -0.000000 -0.000683 Ry/Bohr/e siesta: 2 -92230.7387 -92230.7207 -92230.7294 0.0164 -3.5538 Dipole moment in unit cell = 0.0000 0.0000 0.8631 D Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e siesta: 3 -92230.7251 -92230.7459 -92230.7547 0.0128 -3.5231 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: 4 -92230.7252 -92230.7460 -92230.7547 0.0128 -3.5224 Dipole moment in unit cell = 0.0000 0.0000 0.8404 D Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e siesta: 5 -92230.7252 -92230.7344 -92230.7432 0.0059 -3.5208 Dipole moment in unit cell = 0.0000 0.0000 0.7767 D Electric field for dipole correction = -0.000000 -0.000000 -0.000374 Ry/Bohr/e siesta: 6 -92230.7251 -92230.7275 -92230.7361 0.0037 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 0.8194 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: 7 -92230.7249 -92230.7260 -92230.7347 0.0012 -3.5193 Dipole moment in unit cell = 0.0000 0.0000 0.8188 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: 8 -92230.7249 -92230.7255 -92230.7342 0.0006 -3.5198 Dipole moment in unit cell = 0.0000 0.0000 0.8189 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: 9 -92230.7248 -92230.7248 -92230.7336 0.0003 -3.5204 Dipole moment in unit cell = 0.0000 0.0000 0.8139 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: E_KS(eV) = -92230.7248 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.078613 -4.722735 -1.413105 ---------------------------------------- Max 1.387531 Res 0.346422 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.130826 constrained Stress-tensor-Voigt (kbar): -22.97 -32.93 -16.12 -0.11 -0.37 1.21 (Free)E + p*V (eV/cell) -92185.1804 Target enthalpy (eV/cell) -92230.7335 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 0.467 0.213 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.220 0.466 0.212 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.177 0.222 3 11.262 0.495 0.214 1.977 1.983 1.972 1.977 1.971 0.007 0.003 0.002 0.003 0.008 0.239 0.181 0.230 4 11.278 0.537 0.194 1.981 1.971 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.193 0.209 5 11.225 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.221 0.466 0.213 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.178 0.223 13 11.214 0.345 0.247 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.225 0.391 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.238 0.241 0.222 17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.205 0.394 0.216 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.008 0.006 0.006 0.220 0.238 0.220 21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.200 0.390 0.217 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.008 0.005 0.006 0.220 0.237 0.220 25 11.187 0.362 0.228 1.981 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.225 26 11.197 0.366 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.226 0.229 27 11.200 0.373 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.227 0.229 28 11.200 0.370 0.225 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.188 0.364 0.227 1.981 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.225 30 11.201 0.371 0.225 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.199 0.386 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.204 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.232 0.226 41 11.199 0.386 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.193 0.381 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.196 0.385 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.203 0.397 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.225 49 11.170 0.327 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.225 50 11.170 0.328 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 51 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 0.229 0.225 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.170 0.326 0.244 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.170 0.328 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 61 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 0.228 0.229 63 11.155 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 0.228 0.229 65 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 0.228 0.229 67 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 0.230 69 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 0.228 0.229 71 11.154 0.307 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 0.230 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 11.191 0.338 0.234 1.980 1.974 1.977 1.979 1.973 0.004 0.005 0.006 0.004 0.005 0.249 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 0.244 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 0.191 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 0.191 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 0.479 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 6.780 1.896 -0.051 1.702 1.844 1.661 -0.085 -0.138 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.784 1.855 -0.038 1.750 1.807 1.678 -0.096 -0.113 -0.089 0.006 0.004 0.008 0.006 0.006 10 6.770 1.900 -0.054 1.706 1.866 1.618 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.780 1.894 -0.050 1.699 1.849 1.660 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.705 1.843 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.754 1.788 -0.095 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.871 -0.050 1.736 1.737 1.792 -0.096 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.726 1.755 1.762 -0.094 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.817 1.873 -0.051 1.734 1.724 1.814 -0.097 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.797 1.871 -0.048 1.726 1.755 1.763 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.762 1.730 1.762 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.806 1.861 -0.043 1.767 1.742 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.772 1.729 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.813 1.862 -0.044 1.772 1.731 1.772 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.823 1.860 -0.044 1.761 1.757 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.822 1.858 -0.044 1.758 1.758 1.773 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 42 6.823 1.859 -0.044 1.761 1.757 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.759 1.764 1.774 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.822 1.858 -0.044 1.758 1.758 1.773 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 55 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 56 6.832 1.858 -0.045 1.769 1.753 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.832 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 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.832 1.857 -0.045 1.769 1.753 1.783 -0.106 -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 1.774 -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 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 1.767 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 -0.106 -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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 1.876 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 -0.038 1.712 1.876 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 -0.084 -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 2.548 1.662 0.010 0.115 0.393 0.144 0.012 0.022 0.020 0.006 0.046 0.052 0.053 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 21. Mean atomic displacement = 0.0080 * Maximum dynamic memory allocated = 910 MB siesta: ============================== Begin CG move = 52 ============================== outcoor: Atomic coordinates (fractional): 1.00516734 0.66162557 0.37385645 1 1 Zn 0.50592875 0.66194729 0.37706872 1 2 Zn 1.02682190 0.32836963 0.37378605 1 3 Zn 0.46375453 0.32845660 0.38011812 1 4 Zn 1.00490367 0.99528638 0.37378650 1 5 Zn 0.50624223 0.99457770 0.37693709 1 6 Zn 0.68664136 0.65978133 0.38977274 2 7 O 0.18421136 0.66372541 0.38723918 2 8 O 0.66745044 0.33063417 0.38722497 2 9 O 0.20953047 0.32836814 0.38481795 2 10 O 0.68722612 1.00170963 0.38880680 2 11 O 0.18398065 0.99307627 0.38717695 2 12 O 0.23706078 0.15212290 0.35220566 1 13 Zn 0.43356815 0.15749271 0.34880161 2 14 O 0.73575266 0.82922906 0.35616040 1 15 Zn 0.92850757 0.82834754 0.34907346 2 16 O 0.23587582 0.82831969 0.35311895 1 17 Zn 0.43181995 0.82816298 0.35146423 2 18 O 0.73694255 0.50364595 0.35229643 1 19 Zn 0.93246436 0.48924861 0.35061819 2 20 O 0.23719939 0.50444597 0.35220559 1 21 Zn 0.43370703 0.49977975 0.34886418 2 22 O 0.73697183 0.16024529 0.35213374 1 23 Zn 0.93252555 0.16826727 0.35058463 2 24 O 0.49452573 0.16160226 0.28352548 1 25 Zn 0.99414019 0.82826661 0.28344528 1 26 Zn 0.49415885 0.82822638 0.28634297 1 27 Zn 0.99409692 0.49516614 0.28360453 1 28 Zn 0.49447706 0.49487195 0.28352971 1 29 Zn 0.99404529 0.16134224 0.28360840 1 30 Zn 0.18605741 0.16123969 0.28647323 2 31 O 0.68654752 0.82844116 0.28902201 2 32 O 0.18642426 0.82845768 0.28685248 2 33 O 0.68741928 0.49434609 0.28748251 2 34 O 0.18601814 0.49571812 0.28649492 2 35 O 0.68727606 0.16310235 0.28726803 2 36 O 0.24369976 0.99461346 0.25179903 1 37 Zn 0.43645498 0.99325132 0.25229769 2 38 O 0.73802715 0.66290792 0.25208811 1 39 Zn 0.93261556 0.66145113 0.25199003 2 40 O 0.24374160 0.66211729 0.25180042 1 41 Zn 0.43644294 0.66347362 0.25229578 2 42 O 0.74356675 0.32847525 0.25178541 1 43 Zn 0.93538615 0.32841336 0.25195007 2 44 O 0.24276806 0.32838789 0.25192130 1 45 Zn 0.43518800 0.32836931 0.25185802 2 46 O 0.73803265 0.99386539 0.25217164 1 47 Zn 0.93264327 0.99530835 0.25200783 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 0.66950247 0.32253183 0.44644765 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 0.6855 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7378 -92230.7086 -92230.7173 0.0191 -3.5178 Dipole moment in unit cell = 0.0000 0.0000 2.5604 D Electric field for dipole correction = -0.000000 -0.000000 -0.001234 Ry/Bohr/e siesta: 2 -92230.8713 -92230.7050 -92230.7136 0.1243 -3.6798 Dipole moment in unit cell = 0.0000 0.0000 0.9297 D Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e siesta: 3 -92230.7341 -92230.7117 -92230.7280 0.0167 -3.5243 Dipole moment in unit cell = 0.0000 0.0000 0.9260 D Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e siesta: 4 -92230.7340 -92230.7118 -92230.7204 0.0166 -3.5240 Dipole moment in unit cell = 0.0000 0.0000 0.7739 D Electric field for dipole correction = -0.000000 -0.000000 -0.000373 Ry/Bohr/e siesta: 5 -92230.7336 -92230.7221 -92230.7307 0.0077 -3.5120 Dipole moment in unit cell = 0.0000 0.0000 0.8275 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: 6 -92230.7330 -92230.7244 -92230.7331 0.0058 -3.5169 Dipole moment in unit cell = 0.0000 0.0000 0.8282 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: 7 -92230.7330 -92230.7293 -92230.7380 0.0023 -3.5219 Dipole moment in unit cell = 0.0000 0.0000 0.8737 D Electric field for dipole correction = -0.000000 -0.000000 -0.000421 Ry/Bohr/e siesta: 8 -92230.7329 -92230.7299 -92230.7386 0.0033 -3.5225 Dipole moment in unit cell = 0.0000 0.0000 0.8188 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: 9 -92230.7327 -92230.7316 -92230.7402 0.0006 -3.5188 Dipole moment in unit cell = 0.0000 0.0000 0.8214 D Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e siesta: 10 -92230.7326 -92230.7317 -92230.7404 0.0004 -3.5189 Dipole moment in unit cell = 0.0000 0.0000 0.8242 D Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e siesta: E_KS(eV) = -92230.7321 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.740604 -4.659956 -1.599231 ---------------------------------------- Max 1.388502 Res 0.346329 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.152116 constrained Stress-tensor-Voigt (kbar): -23.10 -32.94 -16.02 -0.13 -0.37 1.15 (Free)E + p*V (eV/cell) -92185.1668 Target enthalpy (eV/cell) -92230.7407 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 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.217 0.461 0.214 1.979 1.979 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 3 11.263 0.496 0.213 1.977 1.983 1.972 1.977 1.971 0.007 0.003 0.002 0.004 0.008 0.238 0.181 0.230 4 11.273 0.531 0.195 1.981 1.970 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.192 0.210 5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.219 0.465 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.225 0.390 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.216 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.203 0.392 0.217 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.008 0.006 0.006 0.220 0.238 0.220 21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.387 0.219 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.220 0.237 0.220 25 11.189 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.200 0.371 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.202 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.202 0.373 0.223 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.190 0.367 0.226 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.202 0.373 0.224 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.200 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.203 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.200 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.225 49 11.171 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 50 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 51 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 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 61 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 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 0.229 67 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 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.895 -0.051 1.702 1.845 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.783 1.855 -0.038 1.751 1.808 1.676 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.771 1.900 -0.054 1.707 1.865 1.619 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.781 1.893 -0.050 1.699 1.850 1.661 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.723 1.755 1.787 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.739 1.792 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.796 1.871 -0.048 1.726 1.755 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.871 -0.048 1.726 1.755 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.799 1.863 -0.043 1.761 1.731 1.763 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.767 1.742 1.756 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.772 1.729 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.772 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.044 1.761 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.820 1.858 -0.043 1.757 1.757 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.044 1.761 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.859 -0.045 1.759 1.763 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.820 1.858 -0.043 1.756 1.757 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.833 1.858 -0.045 1.769 1.752 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.768 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.833 1.858 -0.045 1.769 1.752 1.783 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 62 6.842 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 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 1.768 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 1.869 -0.051 1.763 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.548 1.663 0.010 0.116 0.393 0.142 0.012 0.022 0.019 0.006 0.046 0.052 0.053 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 910 MB siesta: ============================== Begin CG move = 53 ============================== outcoor: Atomic coordinates (fractional): 1.00508328 0.66158178 0.37385910 1 1 Zn 0.50577039 0.66147965 0.37684394 1 2 Zn 1.02743474 0.32818314 0.37435378 1 3 Zn 0.46331973 0.32851637 0.38031820 1 4 Zn 1.00463762 0.99541372 0.37377308 1 5 Zn 0.50609645 0.99488114 0.37696539 1 6 Zn 0.68621381 0.65971918 0.38967175 2 7 O 0.18421289 0.66308783 0.38733501 2 8 O 0.66590974 0.33125806 0.38724645 2 9 O 0.20951843 0.32817483 0.38482079 2 10 O 0.68706972 1.00237413 0.38867500 2 11 O 0.18371468 0.99303871 0.38732320 2 12 O 0.23692679 0.15226317 0.35224429 1 13 Zn 0.43398144 0.15814701 0.34894960 2 14 O 0.73615363 0.82933420 0.35621508 1 15 Zn 0.92803139 0.82817628 0.34905611 2 16 O 0.23567825 0.82813724 0.35312823 1 17 Zn 0.43137766 0.82788698 0.35231128 2 18 O 0.73700714 0.50388899 0.35231753 1 19 Zn 0.93202745 0.48913613 0.35082404 2 20 O 0.23759996 0.50388207 0.35216471 1 21 Zn 0.43409756 0.49951505 0.34918994 2 22 O 0.73728344 0.15980761 0.35215687 1 23 Zn 0.93207369 0.16815492 0.35076237 2 24 O 0.49480201 0.16176558 0.28350731 1 25 Zn 0.99433717 0.82824826 0.28326714 1 26 Zn 0.49428792 0.82804698 0.28673527 1 27 Zn 0.99424974 0.49507560 0.28354046 1 28 Zn 0.49449637 0.49485251 0.28365703 1 29 Zn 0.99402294 0.16127577 0.28358806 1 30 Zn 0.18597471 0.16089345 0.28642870 2 31 O 0.68659692 0.82861257 0.28909540 2 32 O 0.18643510 0.82840386 0.28679533 2 33 O 0.68773118 0.49404464 0.28765912 2 34 O 0.18610614 0.49590997 0.28642376 2 35 O 0.68756957 0.16358787 0.28749177 2 36 O 0.24408343 0.99464756 0.25178471 1 37 Zn 0.43711290 0.99249214 0.25245936 2 38 O 0.73586545 0.66304709 0.25203763 1 39 Zn 0.93138840 0.66116417 0.25188360 2 40 O 0.24422192 0.66213175 0.25178163 1 41 Zn 0.43709047 0.66412611 0.25239849 2 42 O 0.74330467 0.32839700 0.25180543 1 43 Zn 0.93493579 0.32838196 0.25197506 2 44 O 0.24275429 0.32835663 0.25194118 1 45 Zn 0.43526612 0.32860319 0.25158541 2 46 O 0.73588252 0.99387298 0.25223963 1 47 Zn 0.93142152 0.99570140 0.25196109 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 0.67097910 0.32188468 0.44642311 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 0.6429 D Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7300 -92230.6807 -92230.6894 0.0274 -3.5196 Dipole moment in unit cell = 0.0000 0.0000 3.1046 D Electric field for dipole correction = -0.000000 -0.000000 -0.001496 Ry/Bohr/e siesta: 2 -92230.9700 -92230.6655 -92230.6741 0.1676 -3.7516 Dipole moment in unit cell = 0.0000 0.0000 1.0005 D Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e siesta: 3 -92230.7214 -92230.6862 -92230.7071 0.0220 -3.5259 Dipole moment in unit cell = 0.0000 0.0000 1.0007 D Electric field for dipole correction = -0.000000 -0.000000 -0.000482 Ry/Bohr/e siesta: 4 -92230.7212 -92230.6865 -92230.6951 0.0218 -3.5257 Dipole moment in unit cell = 0.0000 0.0000 0.7544 D Electric field for dipole correction = -0.000000 -0.000000 -0.000364 Ry/Bohr/e siesta: 5 -92230.7195 -92230.6997 -92230.7083 0.0114 -3.5073 Dipole moment in unit cell = 0.0000 0.0000 0.9240 D Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e siesta: 6 -92230.7197 -92230.7016 -92230.7103 0.0121 -3.5150 Dipole moment in unit cell = 0.0000 0.0000 0.8359 D Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e siesta: 7 -92230.7184 -92230.7110 -92230.7196 0.0037 -3.5217 Dipole moment in unit cell = 0.0000 0.0000 0.8589 D Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e siesta: 8 -92230.7183 -92230.7112 -92230.7198 0.0031 -3.5227 Dipole moment in unit cell = 0.0000 0.0000 0.8248 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: 9 -92230.7177 -92230.7153 -92230.7238 0.0010 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 0.8249 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: 10 -92230.7177 -92230.7153 -92230.7239 0.0009 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 0.8328 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: 11 -92230.7176 -92230.7163 -92230.7249 0.0003 -3.5176 Dipole moment in unit cell = 0.0000 0.0000 0.8271 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: E_KS(eV) = -92230.7167 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.695798 -4.581213 -1.764964 ---------------------------------------- Max 1.390263 Res 0.350362 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.387388 constrained Stress-tensor-Voigt (kbar): -23.33 -32.94 -15.82 -0.14 -0.34 1.06 (Free)E + p*V (eV/cell) -92185.1294 Target enthalpy (eV/cell) -92230.7253 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 0.470 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.211 0.454 0.217 1.979 1.979 1.973 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.235 0.178 0.223 3 11.264 0.500 0.212 1.977 1.983 1.972 1.977 1.970 0.007 0.003 0.002 0.004 0.008 0.238 0.180 0.229 4 11.264 0.521 0.198 1.981 1.970 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.190 0.211 5 11.228 0.471 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.217 0.462 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.223 13 11.217 0.348 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.224 15 11.223 0.389 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.218 0.371 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.201 0.388 0.219 1.983 1.974 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.220 0.237 0.220 21 11.216 0.347 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.195 0.382 0.222 1.983 1.975 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.219 0.237 0.220 25 11.193 0.370 0.225 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.204 0.379 0.220 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.205 0.375 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.379 0.221 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.228 29 11.194 0.372 0.224 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.204 0.377 0.222 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.189 0.377 0.216 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.387 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.202 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.228 0.225 50 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.225 51 11.171 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 52 11.168 0.325 0.244 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 53 11.168 0.323 0.246 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.228 0.226 54 11.171 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 0.229 0.225 61 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 0.229 0.228 0.229 63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.783 1.894 -0.051 1.702 1.846 1.664 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.775 1.889 -0.048 1.705 1.840 1.652 -0.083 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.783 1.855 -0.037 1.752 1.808 1.673 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.774 1.899 -0.055 1.709 1.865 1.621 -0.086 -0.134 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.783 1.893 -0.050 1.699 1.851 1.663 -0.085 -0.138 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.775 1.889 -0.048 1.705 1.840 1.652 -0.083 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.724 1.816 -0.096 -0.100 -0.116 0.008 0.006 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.723 1.756 1.784 -0.095 -0.104 -0.109 0.008 0.006 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.731 1.743 1.791 -0.095 -0.101 -0.112 0.009 0.006 0.005 0.008 0.007 20 6.793 1.871 -0.047 1.725 1.754 1.758 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.823 1.873 -0.052 1.736 1.727 1.817 -0.097 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.795 1.871 -0.047 1.726 1.755 1.760 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.801 1.864 -0.044 1.761 1.732 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.804 1.861 -0.043 1.768 1.742 1.754 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.863 -0.045 1.772 1.729 1.773 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.815 1.863 -0.045 1.772 1.732 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.760 1.755 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.816 1.858 -0.042 1.755 1.755 1.771 -0.101 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.761 1.754 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.860 -0.045 1.759 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.816 1.858 -0.043 1.755 1.755 1.771 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.771 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.831 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.833 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.859 -0.048 1.766 1.781 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 1.772 -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 1.780 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 1.768 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 1.876 1.642 -0.084 -0.140 -0.085 0.007 0.005 0.005 0.005 0.005 94 6.776 1.865 -0.038 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 1.642 -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 2.548 1.664 0.010 0.117 0.395 0.140 0.012 0.022 0.019 0.006 0.047 0.052 0.052 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 911 MB siesta: ============================== Begin CG move = 54 ============================== outcoor: Atomic coordinates (fractional): 1.00516012 0.66162181 0.37385668 1 1 Zn 0.50591515 0.66190712 0.37704941 1 2 Zn 1.02687454 0.32835361 0.37383482 1 3 Zn 0.46371718 0.32846174 0.38013531 1 4 Zn 1.00488082 0.99529732 0.37378535 1 5 Zn 0.50622971 0.99460377 0.37693952 1 6 Zn 0.68660464 0.65977599 0.38976407 2 7 O 0.18421149 0.66367064 0.38724741 2 8 O 0.66731810 0.33068776 0.38722681 2 9 O 0.20952944 0.32835153 0.38481820 2 10 O 0.68721268 1.00176671 0.38879548 2 11 O 0.18395780 0.99307304 0.38718951 2 12 O 0.23704927 0.15213495 0.35220898 1 13 Zn 0.43360365 0.15754892 0.34881432 2 14 O 0.73578710 0.82923809 0.35616510 1 15 Zn 0.92846667 0.82833283 0.34907197 2 16 O 0.23585885 0.82830402 0.35311975 1 17 Zn 0.43178196 0.82813927 0.35153699 2 18 O 0.73694809 0.50366683 0.35229824 1 19 Zn 0.93242683 0.48923895 0.35063587 2 20 O 0.23723380 0.50439753 0.35220207 1 21 Zn 0.43374058 0.49975701 0.34889216 2 22 O 0.73699859 0.16020770 0.35213572 1 23 Zn 0.93248673 0.16825761 0.35059990 2 24 O 0.49454946 0.16161629 0.28352392 1 25 Zn 0.99415711 0.82826503 0.28342998 1 26 Zn 0.49416993 0.82821097 0.28637667 1 27 Zn 0.99411005 0.49515836 0.28359903 1 28 Zn 0.49447872 0.49487028 0.28354065 1 29 Zn 0.99404337 0.16133653 0.28360665 1 30 Zn 0.18605030 0.16120995 0.28646940 2 31 O 0.68655176 0.82845588 0.28902831 2 32 O 0.18642519 0.82845305 0.28684757 2 33 O 0.68744607 0.49432019 0.28749768 2 34 O 0.18602570 0.49573460 0.28648881 2 35 O 0.68730127 0.16314405 0.28728725 2 36 O 0.24373271 0.99461639 0.25179780 1 37 Zn 0.43651150 0.99318611 0.25231158 2 38 O 0.73784147 0.66291987 0.25208378 1 39 Zn 0.93251014 0.66142648 0.25198089 2 40 O 0.24378286 0.66211853 0.25179880 1 41 Zn 0.43649856 0.66352967 0.25230461 2 42 O 0.74354423 0.32846853 0.25178713 1 43 Zn 0.93534747 0.32841066 0.25195221 2 44 O 0.24276687 0.32838520 0.25192301 1 45 Zn 0.43519471 0.32838940 0.25183460 2 46 O 0.73784796 0.99386604 0.25217748 1 47 Zn 0.93253833 0.99534211 0.25200381 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 0.66962931 0.32247624 0.44644554 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 1.0422 D Electric field for dipole correction = -0.000000 -0.000000 -0.000502 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7435 -92230.7549 -92230.7634 0.0309 -3.5256 Dipole moment in unit cell = -0.0000 -0.0000 -2.0098 D Electric field for dipole correction = 0.000000 0.000000 0.000969 Ry/Bohr/e siesta: 2 -92231.1085 -92230.6766 -92230.6855 0.0957 -3.6582 Dipole moment in unit cell = 0.0000 0.0000 0.6671 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 3 -92230.7371 -92230.7527 -92230.7614 0.0228 -3.5122 Dipole moment in unit cell = 0.0000 0.0000 0.7254 D Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e siesta: 4 -92230.7367 -92230.7529 -92230.7616 0.0230 -3.5139 Dipole moment in unit cell = 0.0000 0.0000 0.7100 D Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e siesta: 5 -92230.7356 -92230.7415 -92230.7502 0.0123 -3.5226 Dipole moment in unit cell = 0.0000 0.0000 0.8749 D Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e siesta: 6 -92230.7348 -92230.7396 -92230.7482 0.0106 -3.5287 Dipole moment in unit cell = 0.0000 0.0000 1.0296 D Electric field for dipole correction = -0.000000 -0.000000 -0.000496 Ry/Bohr/e siesta: 7 -92230.7345 -92230.7360 -92230.7446 0.0066 -3.5291 Dipole moment in unit cell = 0.0000 0.0000 0.8089 D Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e siesta: 8 -92230.7335 -92230.7321 -92230.7408 0.0030 -3.5144 Dipole moment in unit cell = 0.0000 0.0000 0.8011 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 9 -92230.7332 -92230.7319 -92230.7406 0.0018 -3.5147 Dipole moment in unit cell = 0.0000 0.0000 0.8354 D Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e siesta: 10 -92230.7329 -92230.7312 -92230.7398 0.0009 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 0.8219 D Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e siesta: 11 -92230.7329 -92230.7316 -92230.7403 0.0004 -3.5186 Dipole moment in unit cell = 0.0000 0.0000 0.8250 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: E_KS(eV) = -92230.7317 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.695476 -4.639461 -1.607807 ---------------------------------------- Max 1.388690 Res 0.346479 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.176412 constrained Stress-tensor-Voigt (kbar): -23.15 -32.95 -16.00 -0.13 -0.37 1.13 (Free)E + p*V (eV/cell) -92185.1391 Target enthalpy (eV/cell) -92230.7403 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 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.216 0.461 0.215 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 3 11.263 0.497 0.213 1.977 1.983 1.972 1.977 1.971 0.007 0.003 0.002 0.004 0.008 0.238 0.181 0.230 4 11.272 0.530 0.195 1.981 1.971 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.191 0.210 5 11.227 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.224 0.390 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.216 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.203 0.391 0.218 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.220 21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.386 0.219 1.983 1.975 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.220 0.237 0.220 25 11.189 0.366 0.227 1.981 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.200 0.372 0.223 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.202 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.202 0.374 0.223 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.190 0.368 0.226 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.202 0.373 0.224 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.200 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.203 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.200 0.387 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.379 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.202 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.225 49 11.171 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 50 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 51 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 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 61 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 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.228 0.229 71 11.154 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.479 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 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.895 -0.051 1.702 1.845 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.776 1.889 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.783 1.855 -0.037 1.751 1.808 1.675 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.772 1.900 -0.054 1.708 1.865 1.619 -0.085 -0.135 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.781 1.893 -0.050 1.699 1.850 1.661 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.776 1.888 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.723 1.755 1.787 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.795 1.871 -0.048 1.726 1.754 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.735 1.726 1.815 -0.097 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.796 1.871 -0.048 1.726 1.755 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.799 1.863 -0.043 1.761 1.731 1.763 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.767 1.742 1.756 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.044 1.772 1.729 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.768 1.742 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.772 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.044 1.761 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.819 1.858 -0.043 1.756 1.756 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.044 1.761 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.860 -0.045 1.759 1.763 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.820 1.858 -0.043 1.756 1.756 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.833 1.858 -0.045 1.770 1.752 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.768 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.833 1.858 -0.045 1.769 1.752 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 6.842 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 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 1.768 1.781 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 1.869 -0.051 1.763 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.548 1.663 0.010 0.116 0.394 0.142 0.012 0.022 0.019 0.006 0.046 0.052 0.052 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 22. Mean atomic displacement = 0.0091 * Maximum dynamic memory allocated = 912 MB siesta: ============================== Begin CG move = 55 ============================== outcoor: Atomic coordinates (fractional): 1.00513503 0.66161083 0.37383140 1 1 Zn 0.50601643 0.66188478 0.37705476 1 2 Zn 1.02608220 0.32843271 0.37395620 1 3 Zn 0.46384252 0.32842056 0.38022586 1 4 Zn 1.00480539 0.99504306 0.37376012 1 5 Zn 0.50612434 0.99476515 0.37703031 1 6 Zn 0.68643743 0.65999165 0.38968607 2 7 O 0.18429050 0.66313120 0.38722930 2 8 O 0.66636963 0.33106741 0.38726563 2 9 O 0.20943481 0.32821238 0.38486798 2 10 O 0.68702219 1.00187170 0.38869993 2 11 O 0.18381993 0.99309921 0.38722005 2 12 O 0.23708714 0.15196656 0.35220645 1 13 Zn 0.43360548 0.15782034 0.34888158 2 14 O 0.73559000 0.82924851 0.35622002 1 15 Zn 0.92844353 0.82826848 0.34906735 2 16 O 0.23571145 0.82812648 0.35321061 1 17 Zn 0.43139286 0.82830741 0.35204805 2 18 O 0.73693486 0.50369637 0.35233792 1 19 Zn 0.93226299 0.48889248 0.35081841 2 20 O 0.23734386 0.50445594 0.35218643 1 21 Zn 0.43362896 0.49931533 0.34899772 2 22 O 0.73690360 0.16049305 0.35217566 1 23 Zn 0.93237120 0.16845737 0.35074961 2 24 O 0.49458857 0.16183601 0.28352560 1 25 Zn 0.99367237 0.82822669 0.28321574 1 26 Zn 0.49407206 0.82815808 0.28647957 1 27 Zn 0.99377728 0.49528407 0.28359092 1 28 Zn 0.49453873 0.49476869 0.28362159 1 29 Zn 0.99383256 0.16130797 0.28359476 1 30 Zn 0.18607463 0.16102178 0.28646424 2 31 O 0.68632631 0.82853364 0.28915486 2 32 O 0.18657998 0.82841956 0.28680898 2 33 O 0.68734853 0.49415853 0.28757568 2 34 O 0.18623241 0.49582561 0.28646411 2 35 O 0.68727072 0.16343395 0.28739277 2 36 O 0.24390542 0.99458241 0.25176103 1 37 Zn 0.43698324 0.99293242 0.25244713 2 38 O 0.73583329 0.66279978 0.25208902 1 39 Zn 0.93147776 0.66129637 0.25195487 2 40 O 0.24393539 0.66211069 0.25175621 1 41 Zn 0.43697866 0.66366734 0.25241402 2 42 O 0.74352283 0.32848700 0.25177025 1 43 Zn 0.93514076 0.32833558 0.25197047 2 44 O 0.24274723 0.32832102 0.25190686 1 45 Zn 0.43531512 0.32851252 0.25180069 2 46 O 0.73584002 0.99394574 0.25219698 1 47 Zn 0.93147562 0.99546519 0.25199496 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 0.67081957 0.32199433 0.44644735 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 0.6274 D Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7426 -92230.7196 -92230.7282 0.0207 -3.5128 Dipole moment in unit cell = 0.0000 0.0000 3.3829 D Electric field for dipole correction = -0.000000 -0.000000 -0.001630 Ry/Bohr/e siesta: 2 -92230.9907 -92230.6906 -92230.6992 0.1545 -3.7824 Dipole moment in unit cell = 0.0000 0.0000 0.9496 D Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e siesta: 3 -92230.7382 -92230.7210 -92230.7412 0.0102 -3.5214 Dipole moment in unit cell = 0.0000 0.0000 0.9274 D Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e siesta: 4 -92230.7381 -92230.7211 -92230.7296 0.0102 -3.5205 Dipole moment in unit cell = 0.0000 0.0000 0.8228 D Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e siesta: 5 -92230.7376 -92230.7286 -92230.7372 0.0050 -3.5105 Dipole moment in unit cell = 0.0000 0.0000 0.7980 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: 6 -92230.7376 -92230.7287 -92230.7373 0.0049 -3.5097 Dipole moment in unit cell = 0.0000 0.0000 0.9019 D Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e siesta: 7 -92230.7371 -92230.7331 -92230.7418 0.0052 -3.5196 Dipole moment in unit cell = 0.0000 0.0000 0.8332 D Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e siesta: 8 -92230.7371 -92230.7343 -92230.7429 0.0023 -3.5181 Dipole moment in unit cell = 0.0000 0.0000 0.8267 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: 9 -92230.7368 -92230.7358 -92230.7444 0.0007 -3.5158 Dipole moment in unit cell = 0.0000 0.0000 0.8295 D Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e siesta: 10 -92230.7369 -92230.7359 -92230.7445 0.0006 -3.5158 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: 11 -92230.7368 -92230.7364 -92230.7450 0.0003 -3.5157 Dipole moment in unit cell = 0.0000 0.0000 0.8334 D Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e siesta: E_KS(eV) = -92230.7364 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.062878 -4.658485 -1.716808 ---------------------------------------- Max 1.389610 Res 0.346004 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.098230 constrained Stress-tensor-Voigt (kbar): -22.97 -33.14 -15.90 -0.10 -0.33 1.05 (Free)E + p*V (eV/cell) -92185.2005 Target enthalpy (eV/cell) -92230.7450 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 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.216 0.460 0.215 1.979 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 3 11.261 0.495 0.213 1.977 1.983 1.972 1.977 1.971 0.007 0.003 0.002 0.004 0.008 0.238 0.181 0.230 4 11.267 0.524 0.197 1.981 1.970 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.190 0.210 5 11.227 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.218 0.463 0.214 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.216 0.348 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.202 0.390 0.218 1.983 1.974 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.220 0.238 0.220 21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.197 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.219 0.237 0.220 25 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 26 11.203 0.377 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.204 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.378 0.221 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.191 0.367 0.226 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.203 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.225 41 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.190 0.378 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.387 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.202 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.229 0.225 50 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.225 51 11.171 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.171 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 0.229 0.225 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 0.229 0.228 0.229 63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 6.783 1.895 -0.051 1.703 1.846 1.663 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.705 1.841 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.855 -0.038 1.752 1.809 1.675 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.770 1.900 -0.054 1.707 1.865 1.618 -0.085 -0.135 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.699 1.851 1.662 -0.085 -0.138 -0.080 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.735 1.724 1.815 -0.097 -0.100 -0.116 0.008 0.006 0.006 0.008 0.006 16 6.811 1.871 -0.050 1.721 1.755 1.786 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.871 -0.050 1.732 1.741 1.791 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.796 1.871 -0.048 1.726 1.755 1.760 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.820 1.873 -0.051 1.735 1.726 1.815 -0.097 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.871 -0.048 1.726 1.756 1.761 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.864 -0.044 1.761 1.731 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.766 1.741 1.755 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.863 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.815 1.863 -0.045 1.772 1.731 1.774 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.817 1.858 -0.043 1.754 1.755 1.772 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.761 1.755 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.860 -0.045 1.758 1.763 1.775 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.817 1.858 -0.043 1.754 1.755 1.772 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 1.767 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 1.768 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 1.642 -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 2.547 1.664 0.010 0.116 0.393 0.140 0.012 0.022 0.019 0.006 0.046 0.052 0.052 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 913 MB siesta: ============================== Begin CG move = 56 ============================== outcoor: Atomic coordinates (fractional): 1.00514292 0.66161429 0.37383936 1 1 Zn 0.50598455 0.66189181 0.37705308 1 2 Zn 1.02633161 0.32840781 0.37391800 1 3 Zn 0.46380307 0.32843352 0.38019736 1 4 Zn 1.00482913 0.99512309 0.37376806 1 5 Zn 0.50615751 0.99471435 0.37700173 1 6 Zn 0.68649006 0.65992377 0.38971062 2 7 O 0.18426563 0.66330100 0.38723500 2 8 O 0.66666818 0.33094791 0.38725341 2 9 O 0.20946460 0.32825618 0.38485231 2 10 O 0.68708215 1.00183865 0.38873001 2 11 O 0.18386333 0.99309098 0.38721044 2 12 O 0.23707522 0.15201956 0.35220724 1 13 Zn 0.43360491 0.15773491 0.34886041 2 14 O 0.73565204 0.82924523 0.35620273 1 15 Zn 0.92845081 0.82828873 0.34906880 2 16 O 0.23575785 0.82818237 0.35318201 1 17 Zn 0.43151534 0.82825449 0.35188718 2 18 O 0.73693902 0.50368707 0.35232543 1 19 Zn 0.93231456 0.48900154 0.35076095 2 20 O 0.23730921 0.50443755 0.35219136 1 21 Zn 0.43366410 0.49945436 0.34896450 2 22 O 0.73693350 0.16040323 0.35216309 1 23 Zn 0.93240756 0.16839450 0.35070249 2 24 O 0.49457626 0.16176685 0.28352507 1 25 Zn 0.99382495 0.82823876 0.28328318 1 26 Zn 0.49410287 0.82817473 0.28644718 1 27 Zn 0.99388203 0.49524450 0.28359347 1 28 Zn 0.49451984 0.49480067 0.28359611 1 29 Zn 0.99389892 0.16131696 0.28359851 1 30 Zn 0.18606697 0.16108101 0.28646587 2 31 O 0.68639727 0.82850916 0.28911503 2 32 O 0.18653126 0.82843010 0.28682113 2 33 O 0.68737923 0.49420942 0.28755113 2 34 O 0.18616735 0.49579696 0.28647188 2 35 O 0.68728033 0.16334270 0.28735955 2 36 O 0.24385105 0.99459311 0.25177260 1 37 Zn 0.43683475 0.99301227 0.25240447 2 38 O 0.73646540 0.66283758 0.25208737 1 39 Zn 0.93180272 0.66133732 0.25196306 2 40 O 0.24388738 0.66211316 0.25176962 1 41 Zn 0.43682754 0.66362401 0.25237958 2 42 O 0.74352957 0.32848119 0.25177556 1 43 Zn 0.93520583 0.32835921 0.25196472 2 44 O 0.24275341 0.32834122 0.25191195 1 45 Zn 0.43527722 0.32847377 0.25181137 2 46 O 0.73647206 0.99392065 0.25219084 1 47 Zn 0.93181013 0.99542645 0.25199775 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 0.67044491 0.32214602 0.44644678 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: 57 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 0.8998 D Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7379 -92230.7411 -92230.7498 0.0070 -3.5187 Dipole moment in unit cell = -0.0000 -0.0000 -0.0261 D Electric field for dipole correction = 0.000000 0.000000 0.000013 Ry/Bohr/e siesta: 2 -92230.7741 -92230.7349 -92230.7435 0.0423 -3.5122 Dipole moment in unit cell = 0.0000 0.0000 0.8149 D Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e siesta: 3 -92230.7377 -92230.7409 -92230.7496 0.0027 -3.5157 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: 4 -92230.7377 -92230.7408 -92230.7495 0.0027 -3.5157 Dipole moment in unit cell = 0.0000 0.0000 0.8385 D Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e siesta: 5 -92230.7376 -92230.7392 -92230.7478 0.0011 -3.5183 Dipole moment in unit cell = 0.0000 0.0000 0.8215 D Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e siesta: 6 -92230.7375 -92230.7381 -92230.7467 0.0010 -3.5161 Dipole moment in unit cell = 0.0000 0.0000 0.8312 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: 7 -92230.7375 -92230.7378 -92230.7465 0.0006 -3.5160 Dipole moment in unit cell = 0.0000 0.0000 0.8331 D Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e siesta: 8 -92230.7375 -92230.7376 -92230.7462 0.0002 -3.5166 Dipole moment in unit cell = 0.0000 0.0000 0.8307 D Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e siesta: E_KS(eV) = -92230.7376 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.925590 -4.648253 -1.684911 ---------------------------------------- Max 1.389345 Res 0.345842 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.068622 constrained Stress-tensor-Voigt (kbar): -23.00 -33.08 -15.94 -0.11 -0.34 1.08 (Free)E + p*V (eV/cell) -92185.1993 Target enthalpy (eV/cell) -92230.7462 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 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.216 0.460 0.215 1.979 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 3 11.262 0.496 0.213 1.977 1.983 1.972 1.977 1.971 0.007 0.003 0.002 0.004 0.008 0.238 0.181 0.230 4 11.268 0.526 0.196 1.981 1.970 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.191 0.210 5 11.227 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.218 0.463 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.216 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.223 0.389 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.202 0.391 0.218 1.983 1.974 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.220 0.238 0.220 21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.197 0.386 0.219 1.983 1.975 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.219 0.237 0.220 25 11.190 0.366 0.227 1.981 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 26 11.202 0.375 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.203 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.204 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.191 0.367 0.226 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.203 0.375 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.203 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.387 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.202 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.225 51 11.171 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.169 0.325 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.171 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.225 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.895 -0.051 1.702 1.845 1.663 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.889 -0.048 1.705 1.841 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.784 1.855 -0.038 1.752 1.808 1.675 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.771 1.900 -0.054 1.707 1.865 1.619 -0.085 -0.135 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.699 1.851 1.662 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.735 1.724 1.815 -0.097 -0.100 -0.116 0.008 0.006 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.755 1.786 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.871 -0.050 1.732 1.741 1.791 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.796 1.871 -0.048 1.726 1.755 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.820 1.873 -0.051 1.735 1.726 1.815 -0.097 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.796 1.871 -0.048 1.726 1.755 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.044 1.761 1.731 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.804 1.861 -0.043 1.766 1.741 1.755 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.863 -0.045 1.773 1.729 1.773 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.863 -0.045 1.772 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.755 1.756 1.772 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.761 1.755 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.860 -0.045 1.759 1.763 1.775 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.755 1.755 1.772 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.768 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.833 1.858 -0.045 1.770 1.752 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 1.767 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 1.768 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 2.547 1.664 0.010 0.116 0.393 0.141 0.012 0.022 0.019 0.006 0.046 0.052 0.052 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 23. Mean atomic displacement = 0.0062 * Maximum dynamic memory allocated = 914 MB siesta: ============================== Begin CG move = 57 ============================== outcoor: Atomic coordinates (fractional): 1.00530354 0.66155724 0.37380401 1 1 Zn 0.50582885 0.66198889 0.37725153 1 2 Zn 1.02599322 0.32846259 0.37367222 1 3 Zn 0.46415295 0.32824102 0.38011422 1 4 Zn 1.00497516 0.99496922 0.37373494 1 5 Zn 0.50595319 0.99471029 0.37705907 1 6 Zn 0.68690463 0.66013929 0.38972363 2 7 O 0.18412277 0.66339085 0.38716121 2 8 O 0.66677359 0.33093772 0.38730881 2 9 O 0.20877260 0.32827215 0.38484557 2 10 O 0.68713436 1.00148818 0.38872870 2 11 O 0.18387171 0.99303717 0.38711819 2 12 O 0.23711705 0.15190917 0.35220144 1 13 Zn 0.43324775 0.15733565 0.34877862 2 14 O 0.73536304 0.82933386 0.35619101 1 15 Zn 0.92874649 0.82821618 0.34903516 2 16 O 0.23559000 0.82819458 0.35327166 1 17 Zn 0.43133565 0.82862854 0.35171666 2 18 O 0.73682067 0.50355917 0.35234625 1 19 Zn 0.93225649 0.48894020 0.35083070 2 20 O 0.23696604 0.50443699 0.35220551 1 21 Zn 0.43331619 0.49947179 0.34878360 2 22 O 0.73655948 0.16113761 0.35216339 1 23 Zn 0.93249111 0.16846611 0.35076981 2 24 O 0.49416984 0.16182855 0.28360615 1 25 Zn 0.99343653 0.82832663 0.28324604 1 26 Zn 0.49379289 0.82831400 0.28641197 1 27 Zn 0.99374420 0.49551187 0.28364161 1 28 Zn 0.49436928 0.49464981 0.28363555 1 29 Zn 0.99368931 0.16109467 0.28361396 1 30 Zn 0.18607297 0.16114712 0.28646747 2 31 O 0.68583944 0.82838922 0.28926810 2 32 O 0.18644838 0.82842407 0.28683286 2 33 O 0.68689999 0.49412825 0.28754045 2 34 O 0.18605769 0.49571583 0.28647493 2 35 O 0.68680963 0.16342809 0.28729977 2 36 O 0.24377239 0.99449454 0.25178082 1 37 Zn 0.43683925 0.99360637 0.25239785 2 38 O 0.73639896 0.66273332 0.25214254 1 39 Zn 0.93099517 0.66133893 0.25201826 2 40 O 0.24369953 0.66214704 0.25178683 1 41 Zn 0.43684176 0.66303805 0.25240712 2 42 O 0.74372636 0.32856461 0.25174853 1 43 Zn 0.93547497 0.32840447 0.25196918 2 44 O 0.24273293 0.32828543 0.25191184 1 45 Zn 0.43527985 0.32841339 0.25203044 2 46 O 0.73638802 0.99414810 0.25213616 1 47 Zn 0.93100004 0.99528671 0.25201680 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 0.67120102 0.32181850 0.44648915 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: 58 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 0.8660 D Electric field for dipole correction = -0.000000 -0.000000 -0.000417 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7420 -92230.7525 -92230.7612 0.0095 -3.5144 Dipole moment in unit cell = 0.0000 0.0000 0.4023 D Electric field for dipole correction = -0.000000 -0.000000 -0.000194 Ry/Bohr/e siesta: 2 -92230.7563 -92230.7359 -92230.7446 0.0314 -3.5168 Dipole moment in unit cell = 0.0000 0.0000 0.7675 D Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e siesta: 3 -92230.7405 -92230.7498 -92230.7584 0.0038 -3.5136 Dipole moment in unit cell = 0.0000 0.0000 0.7963 D Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e siesta: 4 -92230.7402 -92230.7495 -92230.7582 0.0037 -3.5146 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: 5 -92230.7400 -92230.7451 -92230.7537 0.0031 -3.5184 Dipole moment in unit cell = 0.0000 0.0000 0.8475 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 6 -92230.7398 -92230.7418 -92230.7504 0.0013 -3.5150 Dipole moment in unit cell = 0.0000 0.0000 0.8220 D Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e siesta: 7 -92230.7398 -92230.7412 -92230.7498 0.0010 -3.5138 Dipole moment in unit cell = 0.0000 0.0000 0.8260 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: 8 -92230.7397 -92230.7397 -92230.7484 0.0006 -3.5154 Dipole moment in unit cell = 0.0000 0.0000 0.8354 D Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e siesta: 9 -92230.7398 -92230.7397 -92230.7484 0.0006 -3.5159 Dipole moment in unit cell = 0.0000 0.0000 0.8319 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: 10 -92230.7397 -92230.7395 -92230.7482 0.0001 -3.5156 Dipole moment in unit cell = 0.0000 0.0000 0.8312 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: E_KS(eV) = -92230.7396 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.171351 -4.730249 -1.681120 ---------------------------------------- Max 1.388803 Res 0.346002 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.087177 constrained Stress-tensor-Voigt (kbar): -23.06 -33.03 -15.91 -0.09 -0.37 1.06 (Free)E + p*V (eV/cell) -92185.2097 Target enthalpy (eV/cell) -92230.7482 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 0.467 0.213 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.220 0.466 0.212 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.223 3 11.260 0.491 0.215 1.977 1.983 1.972 1.977 1.971 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.271 0.530 0.195 1.981 1.971 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.237 0.190 0.210 5 11.226 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.222 17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.203 0.391 0.218 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.220 0.238 0.220 21 11.215 0.345 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.199 0.389 0.218 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.008 0.005 0.006 0.220 0.237 0.220 25 11.186 0.361 0.230 1.981 1.974 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.203 0.374 0.223 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.187 0.362 0.229 1.981 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.225 30 11.204 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.202 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.225 41 11.202 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.192 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.171 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 0.229 0.225 50 11.171 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 0.225 51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.225 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.170 0.327 0.244 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.226 54 11.171 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 0.225 61 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 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.154 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.895 -0.051 1.702 1.846 1.661 -0.085 -0.139 -0.080 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.786 1.855 -0.038 1.753 1.809 1.677 -0.096 -0.114 -0.089 0.006 0.004 0.008 0.006 0.005 10 6.771 1.900 -0.054 1.707 1.865 1.619 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.781 1.893 -0.050 1.698 1.851 1.661 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.819 1.873 -0.051 1.736 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.721 1.754 1.788 -0.094 -0.103 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.871 -0.050 1.733 1.739 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.726 1.756 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.818 1.873 -0.051 1.735 1.725 1.814 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.871 -0.047 1.726 1.756 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.762 1.731 1.763 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.766 1.741 1.755 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.772 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.044 1.760 1.755 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.759 1.763 1.775 -0.102 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.755 1.757 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 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 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 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 1.768 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 1.869 -0.051 1.763 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.546 1.665 0.010 0.116 0.392 0.140 0.012 0.022 0.019 0.006 0.046 0.052 0.052 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 915 MB siesta: ============================== Begin CG move = 58 ============================== outcoor: Atomic coordinates (fractional): 1.00524979 0.66157633 0.37381584 1 1 Zn 0.50588096 0.66195640 0.37718511 1 2 Zn 1.02610647 0.32844426 0.37375447 1 3 Zn 0.46403585 0.32830544 0.38014205 1 4 Zn 1.00492629 0.99502071 0.37374603 1 5 Zn 0.50602157 0.99471165 0.37703988 1 6 Zn 0.68676589 0.66006716 0.38971928 2 7 O 0.18417058 0.66336078 0.38718591 2 8 O 0.66673831 0.33094113 0.38729027 2 9 O 0.20900419 0.32826681 0.38484783 2 10 O 0.68711689 1.00160547 0.38872914 2 11 O 0.18386891 0.99305518 0.38714906 2 12 O 0.23710305 0.15194612 0.35220338 1 13 Zn 0.43336728 0.15746927 0.34880599 2 14 O 0.73545976 0.82930420 0.35619493 1 15 Zn 0.92864754 0.82824046 0.34904642 2 16 O 0.23564617 0.82819050 0.35324166 1 17 Zn 0.43139578 0.82850335 0.35177373 2 18 O 0.73686028 0.50360197 0.35233928 1 19 Zn 0.93227593 0.48896072 0.35080736 2 20 O 0.23708089 0.50443718 0.35220077 1 21 Zn 0.43343262 0.49946596 0.34884414 2 22 O 0.73668465 0.16089184 0.35216329 1 23 Zn 0.93246315 0.16844214 0.35074728 2 24 O 0.49430585 0.16180790 0.28357902 1 25 Zn 0.99356652 0.82829722 0.28325847 1 26 Zn 0.49389663 0.82826739 0.28642375 1 27 Zn 0.99379032 0.49542239 0.28362550 1 28 Zn 0.49441967 0.49470030 0.28362235 1 29 Zn 0.99375946 0.16116907 0.28360879 1 30 Zn 0.18607096 0.16112500 0.28646693 2 31 O 0.68602613 0.82842936 0.28921687 2 32 O 0.18647612 0.82842609 0.28682893 2 33 O 0.68706038 0.49415541 0.28754402 2 34 O 0.18609439 0.49574298 0.28647391 2 35 O 0.68696716 0.16339951 0.28731978 2 36 O 0.24379872 0.99452753 0.25177807 1 37 Zn 0.43683774 0.99340754 0.25240006 2 38 O 0.73642120 0.66276821 0.25212408 1 39 Zn 0.93126543 0.66133839 0.25199979 2 40 O 0.24376239 0.66213570 0.25178107 1 41 Zn 0.43683700 0.66323415 0.25239790 2 42 O 0.74366050 0.32853669 0.25175758 1 43 Zn 0.93538489 0.32838932 0.25196769 2 44 O 0.24273978 0.32830410 0.25191187 1 45 Zn 0.43527897 0.32843360 0.25195712 2 46 O 0.73641614 0.99407198 0.25215446 1 47 Zn 0.93127115 0.99533347 0.25201042 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 0.67094798 0.32192811 0.44647497 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: 59 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 0.8210 D Electric field for dipole correction = -0.000000 -0.000000 -0.000396 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7407 -92230.7352 -92230.7438 0.0265 -3.5165 Dipole moment in unit cell = 0.0000 0.0000 0.9515 D Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e siesta: 2 -92230.7418 -92230.7398 -92230.7484 0.0108 -3.5176 Dipole moment in unit cell = 0.0000 0.0000 0.9006 D Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e siesta: 3 -92230.7409 -92230.7386 -92230.7473 0.0083 -3.5167 Dipole moment in unit cell = 0.0000 0.0000 0.8227 D Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e siesta: 4 -92230.7408 -92230.7399 -92230.7485 0.0020 -3.5137 Dipole moment in unit cell = 0.0000 0.0000 0.8205 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: 5 -92230.7408 -92230.7399 -92230.7485 0.0018 -3.5136 Dipole moment in unit cell = 0.0000 0.0000 0.8359 D Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e siesta: 6 -92230.7406 -92230.7403 -92230.7489 0.0005 -3.5167 Dipole moment in unit cell = 0.0000 0.0000 0.8282 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: E_KS(eV) = -92230.7403 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.082398 -4.699240 -1.696216 ---------------------------------------- Max 1.389001 Res 0.345693 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.051536 constrained Stress-tensor-Voigt (kbar): -23.05 -33.05 -15.91 -0.09 -0.36 1.07 (Free)E + p*V (eV/cell) -92185.2008 Target enthalpy (eV/cell) -92230.7489 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 0.468 0.213 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.218 0.464 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.223 3 11.261 0.493 0.215 1.977 1.983 1.972 1.977 1.971 0.007 0.003 0.002 0.004 0.008 0.238 0.181 0.230 4 11.270 0.529 0.195 1.981 1.971 1.972 1.981 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.190 0.210 5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.203 0.391 0.218 1.983 1.974 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.220 0.238 0.220 21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.388 0.218 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.237 0.220 25 11.188 0.363 0.229 1.981 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 26 11.202 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.203 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.204 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.189 0.364 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.379 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.202 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.225 49 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.225 50 11.171 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 0.225 51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.225 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.170 0.326 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 0.226 54 11.171 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 0.225 61 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.895 -0.051 1.702 1.846 1.662 -0.085 -0.139 -0.080 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.786 1.855 -0.038 1.753 1.809 1.676 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.771 1.900 -0.054 1.707 1.865 1.619 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.781 1.893 -0.050 1.698 1.851 1.661 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.819 1.873 -0.051 1.735 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.811 1.871 -0.050 1.721 1.755 1.787 -0.094 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.871 -0.050 1.733 1.740 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.726 1.756 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.735 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.871 -0.047 1.726 1.756 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.762 1.731 1.763 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.766 1.741 1.755 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.772 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.755 1.756 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.044 1.760 1.755 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.859 -0.045 1.759 1.763 1.775 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.755 1.756 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 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 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 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 1.768 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 1.869 -0.051 1.763 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 2.546 1.665 0.010 0.116 0.393 0.140 0.012 0.022 0.019 0.006 0.046 0.052 0.052 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 24. Mean atomic displacement = 0.0042 * Maximum dynamic memory allocated = 916 MB siesta: ============================== Begin CG move = 59 ============================== outcoor: Atomic coordinates (fractional): 1.00498652 0.66157416 0.37378246 1 1 Zn 0.50583648 0.66197003 0.37718093 1 2 Zn 1.02608536 0.32839520 0.37361703 1 3 Zn 0.46413287 0.32830786 0.38001245 1 4 Zn 1.00481360 0.99505231 0.37372076 1 5 Zn 0.50611445 0.99464656 0.37707212 1 6 Zn 0.68675636 0.66005138 0.38973947 2 7 O 0.18424105 0.66343682 0.38718610 2 8 O 0.66688344 0.33096977 0.38731514 2 9 O 0.20832906 0.32823276 0.38481436 2 10 O 0.68703181 1.00176457 0.38867788 2 11 O 0.18395307 0.99305950 0.38712702 2 12 O 0.23694217 0.15211476 0.35220735 1 13 Zn 0.43313583 0.15729911 0.34881801 2 14 O 0.73562708 0.82932442 0.35613562 1 15 Zn 0.92871711 0.82816199 0.34900801 2 16 O 0.23566319 0.82823892 0.35322377 1 17 Zn 0.43131527 0.82838771 0.35166805 2 18 O 0.73676047 0.50373412 0.35229413 1 19 Zn 0.93198254 0.48917971 0.35081652 2 20 O 0.23687691 0.50421450 0.35219109 1 21 Zn 0.43325549 0.49959303 0.34886979 2 22 O 0.73659481 0.16086079 0.35215315 1 23 Zn 0.93217033 0.16815861 0.35075641 2 24 O 0.49426619 0.16189748 0.28365938 1 25 Zn 0.99359021 0.82827361 0.28326820 1 26 Zn 0.49357328 0.82828331 0.28633451 1 27 Zn 0.99370712 0.49547730 0.28364783 1 28 Zn 0.49429238 0.49461824 0.28366586 1 29 Zn 0.99372281 0.16099388 0.28360397 1 30 Zn 0.18587995 0.16108402 0.28645310 2 31 O 0.68565493 0.82846425 0.28925304 2 32 O 0.18618971 0.82842657 0.28682982 2 33 O 0.68685630 0.49397143 0.28757023 2 34 O 0.18583486 0.49572759 0.28646328 2 35 O 0.68665995 0.16358435 0.28729882 2 36 O 0.24377829 0.99452954 0.25180364 1 37 Zn 0.43668111 0.99364504 0.25233749 2 38 O 0.73614054 0.66279260 0.25217518 1 39 Zn 0.93084860 0.66136641 0.25201061 2 40 O 0.24376232 0.66205967 0.25180286 1 41 Zn 0.43666414 0.66304331 0.25237222 2 42 O 0.74367400 0.32858211 0.25176695 1 43 Zn 0.93559649 0.32842875 0.25200172 2 44 O 0.24274211 0.32830150 0.25192087 1 45 Zn 0.43513172 0.32836304 0.25199442 2 46 O 0.73611304 0.99393962 0.25221489 1 47 Zn 0.93082021 0.99531388 0.25199116 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 0.67172530 0.32160953 0.44656343 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: 60 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 0.8701 D Electric field for dipole correction = -0.000000 -0.000000 -0.000419 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7422 -92230.7623 -92230.7709 0.0150 -3.5169 Dipole moment in unit cell = 0.0000 0.0000 0.5050 D Electric field for dipole correction = -0.000000 -0.000000 -0.000243 Ry/Bohr/e siesta: 2 -92230.7477 -92230.7418 -92230.7504 0.0156 -3.5037 Dipole moment in unit cell = 0.0000 0.0000 0.8004 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 3 -92230.7421 -92230.7581 -92230.7668 0.0118 -3.5137 Dipole moment in unit cell = 0.0000 0.0000 0.7884 D Electric field for dipole correction = -0.000000 -0.000000 -0.000380 Ry/Bohr/e siesta: 4 -92230.7421 -92230.7515 -92230.7601 0.0069 -3.5130 Dipole moment in unit cell = 0.0000 0.0000 0.8377 D Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e siesta: 5 -92230.7420 -92230.7448 -92230.7534 0.0022 -3.5149 Dipole moment in unit cell = 0.0000 0.0000 0.8356 D Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e siesta: 6 -92230.7420 -92230.7427 -92230.7513 0.0007 -3.5156 Dipole moment in unit cell = 0.0000 0.0000 0.8461 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 7 -92230.7420 -92230.7426 -92230.7512 0.0007 -3.5160 Dipole moment in unit cell = 0.0000 0.0000 0.8390 D Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e siesta: 8 -92230.7419 -92230.7419 -92230.7505 0.0002 -3.5151 Dipole moment in unit cell = 0.0000 0.0000 0.8375 D Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e siesta: E_KS(eV) = -92230.7419 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.245526 -4.669604 -1.601094 ---------------------------------------- Max 1.389097 Res 0.345831 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.076934 constrained Stress-tensor-Voigt (kbar): -23.21 -33.00 -15.88 -0.09 -0.34 1.08 (Free)E + p*V (eV/cell) -92185.1525 Target enthalpy (eV/cell) -92230.7505 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 0.468 0.213 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.218 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.223 3 11.260 0.491 0.215 1.977 1.983 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.269 0.529 0.195 1.981 1.971 1.972 1.982 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.189 0.210 5 11.226 0.469 0.212 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.222 17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.202 0.390 0.218 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.220 21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.387 0.219 1.983 1.975 1.974 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.220 0.237 0.220 25 11.187 0.361 0.229 1.981 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 26 11.202 0.375 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.203 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.188 0.363 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.171 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 0.229 0.225 50 11.171 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 0.225 51 11.171 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.170 0.326 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 0.226 54 11.171 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 0.225 61 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.895 -0.051 1.702 1.845 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.784 1.855 -0.038 1.752 1.807 1.676 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.772 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.699 1.851 1.661 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.819 1.873 -0.051 1.735 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.755 1.788 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.871 -0.050 1.733 1.739 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.726 1.757 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.871 -0.047 1.726 1.757 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.762 1.731 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.768 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.772 1.732 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.761 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.756 1.756 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.759 1.763 1.775 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 6.842 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 1.767 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 1.768 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 1.869 -0.051 1.763 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.547 1.667 0.010 0.116 0.393 0.139 0.012 0.022 0.018 0.006 0.046 0.052 0.052 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 917 MB siesta: ============================== Begin CG move = 60 ============================== outcoor: Atomic coordinates (fractional): 1.00502200 0.66157445 0.37378696 1 1 Zn 0.50584247 0.66196820 0.37718149 1 2 Zn 1.02608821 0.32840181 0.37363556 1 3 Zn 0.46411979 0.32830753 0.38002991 1 4 Zn 1.00482878 0.99504805 0.37372417 1 5 Zn 0.50610194 0.99465533 0.37706778 1 6 Zn 0.68675764 0.66005351 0.38973674 2 7 O 0.18423155 0.66342658 0.38718607 2 8 O 0.66686388 0.33096591 0.38731179 2 9 O 0.20842005 0.32823735 0.38481887 2 10 O 0.68704328 1.00174313 0.38868479 2 11 O 0.18394173 0.99305892 0.38712999 2 12 O 0.23696385 0.15209203 0.35220682 1 13 Zn 0.43316702 0.15732205 0.34881639 2 14 O 0.73560453 0.82932169 0.35614361 1 15 Zn 0.92870773 0.82817257 0.34901319 2 16 O 0.23566089 0.82823239 0.35322618 1 17 Zn 0.43132612 0.82840330 0.35168230 2 18 O 0.73677392 0.50371631 0.35230022 1 19 Zn 0.93202208 0.48915020 0.35081528 2 20 O 0.23690440 0.50424451 0.35219239 1 21 Zn 0.43327936 0.49957591 0.34886634 2 22 O 0.73660692 0.16086497 0.35215452 1 23 Zn 0.93220980 0.16819682 0.35075518 2 24 O 0.49427154 0.16188541 0.28364855 1 25 Zn 0.99358702 0.82827679 0.28326689 1 26 Zn 0.49361686 0.82828117 0.28634654 1 27 Zn 0.99371833 0.49546990 0.28364482 1 28 Zn 0.49430953 0.49462930 0.28365999 1 29 Zn 0.99372775 0.16101749 0.28360462 1 30 Zn 0.18590569 0.16108954 0.28645497 2 31 O 0.68570496 0.82845955 0.28924816 2 32 O 0.18622831 0.82842650 0.28682970 2 33 O 0.68688380 0.49399623 0.28756670 2 34 O 0.18586984 0.49572966 0.28646471 2 35 O 0.68670136 0.16355944 0.28730164 2 36 O 0.24378104 0.99452927 0.25180020 1 37 Zn 0.43670222 0.99361303 0.25234592 2 38 O 0.73617836 0.66278931 0.25216829 1 39 Zn 0.93090478 0.66136263 0.25200915 2 40 O 0.24376233 0.66206992 0.25179993 1 41 Zn 0.43668744 0.66306903 0.25237568 2 42 O 0.74367218 0.32857599 0.25176569 1 43 Zn 0.93556798 0.32842344 0.25199714 2 44 O 0.24274180 0.32830185 0.25191966 1 45 Zn 0.43515157 0.32837255 0.25198939 2 46 O 0.73615389 0.99395746 0.25220675 1 47 Zn 0.93088098 0.99531652 0.25199376 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 0.67162054 0.32165247 0.44655151 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: 61 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 0.8321 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7420 -92230.7391 -92230.7477 0.0006 -3.5150 Dipole moment in unit cell = 0.0000 0.0000 0.8983 D Electric field for dipole correction = -0.000000 -0.000000 -0.000433 Ry/Bohr/e siesta: 2 -92230.7420 -92230.7418 -92230.7505 0.0027 -3.5185 Dipole moment in unit cell = 0.0000 0.0000 0.8407 D Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e siesta: 3 -92230.7419 -92230.7394 -92230.7481 0.0005 -3.5155 Dipole moment in unit cell = 0.0000 0.0000 0.8362 D Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e siesta: 4 -92230.7420 -92230.7409 -92230.7495 0.0002 -3.5154 Dipole moment in unit cell = 0.0000 0.0000 0.8390 D Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e siesta: E_KS(eV) = -92230.7413 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.226607 -4.669145 -1.613488 ---------------------------------------- Max 1.388913 Res 0.345748 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.065568 constrained Stress-tensor-Voigt (kbar): -23.19 -33.01 -15.89 -0.09 -0.34 1.08 (Free)E + p*V (eV/cell) -92185.1567 Target enthalpy (eV/cell) -92230.7500 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 0.468 0.213 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.218 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.223 3 11.260 0.491 0.215 1.977 1.983 1.972 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.269 0.529 0.195 1.981 1.971 1.972 1.982 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.189 0.210 5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.222 17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.202 0.390 0.218 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.220 21 11.216 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.387 0.219 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.220 0.237 0.220 25 11.187 0.361 0.229 1.981 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 26 11.202 0.375 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.203 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.204 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.188 0.363 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.171 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 0.229 0.225 50 11.171 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 0.225 51 11.171 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 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.170 0.326 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 0.226 54 11.171 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 0.225 61 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.895 -0.051 1.702 1.845 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.784 1.855 -0.038 1.752 1.807 1.676 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.772 1.900 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.699 1.851 1.661 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.819 1.873 -0.051 1.735 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.755 1.788 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.871 -0.050 1.733 1.739 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.726 1.757 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.871 -0.047 1.726 1.757 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.762 1.731 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.768 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.772 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.761 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.829 1.859 -0.045 1.759 1.763 1.775 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 1.767 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 1.768 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 1.869 -0.051 1.763 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 2.547 1.667 0.010 0.116 0.393 0.139 0.012 0.022 0.018 0.006 0.046 0.052 0.052 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 25. Mean atomic displacement = 0.0036 * Maximum dynamic memory allocated = 917 MB siesta: ============================== Begin CG move = 61 ============================== outcoor: Atomic coordinates (fractional): 1.00531400 0.66156700 0.37382620 1 1 Zn 0.50591595 0.66205440 0.37712069 1 2 Zn 1.02557467 0.32841647 0.37355902 1 3 Zn 0.46429829 0.32834946 0.37997327 1 4 Zn 1.00497916 0.99504385 0.37374614 1 5 Zn 0.50601533 0.99441064 0.37703479 1 6 Zn 0.68658364 0.66010562 0.38974378 2 7 O 0.18407252 0.66337031 0.38716086 2 8 O 0.66687394 0.33101075 0.38739858 2 9 O 0.20801205 0.32821370 0.38481016 2 10 O 0.68706647 1.00185523 0.38864112 2 11 O 0.18384390 0.99313785 0.38712020 2 12 O 0.23676125 0.15215575 0.35220686 1 13 Zn 0.43298697 0.15725586 0.34888737 2 14 O 0.73567259 0.82928420 0.35614654 1 15 Zn 0.92863502 0.82823919 0.34898055 2 16 O 0.23569003 0.82820100 0.35318220 1 17 Zn 0.43139014 0.82830596 0.35162250 2 18 O 0.73664658 0.50378468 0.35231147 1 19 Zn 0.93173290 0.48926566 0.35080920 2 20 O 0.23673538 0.50428997 0.35221464 1 21 Zn 0.43310065 0.49963837 0.34894744 2 22 O 0.73663938 0.16073164 0.35211797 1 23 Zn 0.93191046 0.16799737 0.35073774 2 24 O 0.49426080 0.16180971 0.28367026 1 25 Zn 0.99359105 0.82826032 0.28322887 1 26 Zn 0.49351219 0.82824778 0.28629089 1 27 Zn 0.99362009 0.49554237 0.28362564 1 28 Zn 0.49429305 0.49464273 0.28368295 1 29 Zn 0.99365289 0.16095895 0.28359532 1 30 Zn 0.18572869 0.16105369 0.28645417 2 31 O 0.68539917 0.82848602 0.28925070 2 32 O 0.18604922 0.82840850 0.28681086 2 33 O 0.68674856 0.49388357 0.28758357 2 34 O 0.18568420 0.49571478 0.28646227 2 35 O 0.68657758 0.16370996 0.28730911 2 36 O 0.24371876 0.99453251 0.25179591 1 37 Zn 0.43656143 0.99368205 0.25231342 2 38 O 0.73589012 0.66285796 0.25217968 1 39 Zn 0.93067529 0.66139137 0.25200475 2 40 O 0.24370562 0.66203488 0.25180120 1 41 Zn 0.43654119 0.66303054 0.25234942 2 42 O 0.74367339 0.32856648 0.25176231 1 43 Zn 0.93558539 0.32838496 0.25203178 2 44 O 0.24265067 0.32831532 0.25190804 1 45 Zn 0.43500994 0.32835683 0.25195288 2 46 O 0.73585043 0.99392497 0.25224204 1 47 Zn 0.93062094 0.99527868 0.25198195 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 0.67248225 0.32123956 0.44654730 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: 62 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 0.7867 D Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7433 -92230.7691 -92230.7777 0.0061 -3.5126 Dipole moment in unit cell = 0.0000 0.0000 1.5893 D Electric field for dipole correction = -0.000000 -0.000000 -0.000766 Ry/Bohr/e siesta: 2 -92230.7648 -92230.7377 -92230.7463 0.0468 -3.5548 Dipole moment in unit cell = 0.0000 0.0000 0.8761 D Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e siesta: 3 -92230.7427 -92230.7656 -92230.7747 0.0051 -3.5152 Dipole moment in unit cell = 0.0000 0.0000 0.8761 D Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e siesta: 4 -92230.7427 -92230.7656 -92230.7742 0.0051 -3.5152 Dipole moment in unit cell = 0.0000 0.0000 0.8277 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: 5 -92230.7428 -92230.7514 -92230.7600 0.0020 -3.5113 Dipole moment in unit cell = 0.0000 0.0000 0.8347 D Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e siesta: 6 -92230.7427 -92230.7512 -92230.7598 0.0019 -3.5116 Dipole moment in unit cell = 0.0000 0.0000 0.8426 D Electric field for dipole correction = -0.000000 -0.000000 -0.000406 Ry/Bohr/e siesta: 7 -92230.7427 -92230.7449 -92230.7535 0.0010 -3.5148 Dipole moment in unit cell = 0.0000 0.0000 0.8497 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 8 -92230.7427 -92230.7447 -92230.7533 0.0009 -3.5150 Dipole moment in unit cell = 0.0000 0.0000 0.8446 D Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e siesta: 9 -92230.7427 -92230.7428 -92230.7514 0.0003 -3.5141 Dipole moment in unit cell = 0.0000 0.0000 0.8447 D Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e siesta: E_KS(eV) = -92230.7428 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.305402 -4.659901 -1.555969 ---------------------------------------- Max 1.389051 Res 0.345727 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.073570 constrained Stress-tensor-Voigt (kbar): -23.41 -32.99 -15.93 -0.09 -0.34 1.04 (Free)E + p*V (eV/cell) -92185.0024 Target enthalpy (eV/cell) -92230.7514 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 0.467 0.213 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.181 0.226 2 11.218 0.463 0.214 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 3 11.261 0.492 0.215 1.977 1.983 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.268 0.529 0.195 1.981 1.971 1.972 1.982 1.973 0.007 0.007 0.004 0.003 0.009 0.237 0.188 0.210 5 11.226 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.215 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.221 21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.219 0.237 0.221 25 11.188 0.362 0.229 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 26 11.202 0.375 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.203 0.373 0.223 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.196 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.171 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 0.229 0.225 50 11.172 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 0.225 51 11.171 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 52 11.168 0.325 0.244 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 53 11.170 0.326 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 54 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 0.225 61 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.895 -0.051 1.703 1.845 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.855 -0.038 1.753 1.809 1.676 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.771 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.781 1.893 -0.050 1.698 1.851 1.661 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.755 1.787 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.726 1.757 1.760 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.734 1.726 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.870 -0.047 1.726 1.757 1.761 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.761 1.732 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.804 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.768 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.815 1.862 -0.045 1.773 1.732 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.761 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.817 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.859 -0.045 1.759 1.763 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.817 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 6.842 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 1.780 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 1.768 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 1.869 -0.051 1.763 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.545 1.667 0.010 0.116 0.393 0.138 0.012 0.022 0.018 0.006 0.046 0.052 0.052 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 918 MB siesta: ============================== Begin CG move = 62 ============================== outcoor: Atomic coordinates (fractional): 1.00524389 0.66156879 0.37381678 1 1 Zn 0.50589831 0.66203370 0.37713529 1 2 Zn 1.02569798 0.32841295 0.37357740 1 3 Zn 0.46425543 0.32833939 0.37998687 1 4 Zn 1.00494306 0.99504486 0.37374086 1 5 Zn 0.50603612 0.99446940 0.37704271 1 6 Zn 0.68662542 0.66009311 0.38974209 2 7 O 0.18411070 0.66338382 0.38716691 2 8 O 0.66687153 0.33099999 0.38737774 2 9 O 0.20811002 0.32821938 0.38481225 2 10 O 0.68706090 1.00182831 0.38865160 2 11 O 0.18386739 0.99311889 0.38712255 2 12 O 0.23680990 0.15214045 0.35220685 1 13 Zn 0.43303020 0.15727175 0.34887033 2 14 O 0.73565625 0.82929320 0.35614583 1 15 Zn 0.92865248 0.82822319 0.34898839 2 16 O 0.23568303 0.82820854 0.35319276 1 17 Zn 0.43137477 0.82832933 0.35163686 2 18 O 0.73667715 0.50376826 0.35230877 1 19 Zn 0.93180234 0.48923794 0.35081066 2 20 O 0.23677597 0.50427905 0.35220930 1 21 Zn 0.43314356 0.49962337 0.34892796 2 22 O 0.73663159 0.16076365 0.35212675 1 23 Zn 0.93198234 0.16804527 0.35074193 2 24 O 0.49426337 0.16182789 0.28366505 1 25 Zn 0.99359008 0.82826428 0.28323799 1 26 Zn 0.49353732 0.82825580 0.28630425 1 27 Zn 0.99364368 0.49552496 0.28363024 1 28 Zn 0.49429701 0.49463950 0.28367744 1 29 Zn 0.99367086 0.16097301 0.28359755 1 30 Zn 0.18577119 0.16106230 0.28645436 2 31 O 0.68547260 0.82847966 0.28925009 2 32 O 0.18609222 0.82841282 0.28681539 2 33 O 0.68678104 0.49391062 0.28757952 2 34 O 0.18572877 0.49571835 0.28646286 2 35 O 0.68660730 0.16367382 0.28730732 2 36 O 0.24373372 0.99453174 0.25179694 1 37 Zn 0.43659524 0.99366547 0.25232123 2 38 O 0.73595933 0.66284147 0.25217694 1 39 Zn 0.93073040 0.66138447 0.25200581 2 40 O 0.24371924 0.66204329 0.25180090 1 41 Zn 0.43657631 0.66303978 0.25235573 2 42 O 0.74367310 0.32856876 0.25176312 1 43 Zn 0.93558121 0.32839420 0.25202346 2 44 O 0.24267255 0.32831208 0.25191083 1 45 Zn 0.43504395 0.32836060 0.25196165 2 46 O 0.73592330 0.99393277 0.25223357 1 47 Zn 0.93068338 0.99528776 0.25198478 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 0.67227533 0.32133871 0.44654831 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: 63 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = 0.0000 0.0000 0.8580 D Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7428 -92230.7363 -92230.7449 0.0014 -3.5149 Dipole moment in unit cell = 0.0000 0.0000 0.6658 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: 2 -92230.7446 -92230.7429 -92230.7515 0.0100 -3.5093 Dipole moment in unit cell = 0.0000 0.0000 0.8393 D Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e siesta: 3 -92230.7428 -92230.7370 -92230.7456 0.0008 -3.5142 Dipole moment in unit cell = 0.0000 0.0000 0.8389 D Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e siesta: 4 -92230.7428 -92230.7377 -92230.7463 0.0006 -3.5143 Dipole moment in unit cell = 0.0000 0.0000 0.8469 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 5 -92230.7428 -92230.7404 -92230.7490 0.0003 -3.5148 Dipole moment in unit cell = 0.0000 0.0000 0.8456 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: E_KS(eV) = -92230.7418 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.274913 -4.662195 -1.566701 ---------------------------------------- Max 1.389011 Res 0.345662 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.052243 constrained Stress-tensor-Voigt (kbar): -23.38 -33.00 -15.93 -0.10 -0.34 1.04 (Free)E + p*V (eV/cell) -92185.0146 Target enthalpy (eV/cell) -92230.7504 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 0.467 0.213 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.218 0.464 0.214 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 3 11.260 0.491 0.215 1.977 1.983 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.268 0.529 0.195 1.981 1.971 1.972 1.982 1.973 0.007 0.007 0.004 0.003 0.009 0.237 0.188 0.210 5 11.226 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.219 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.223 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.215 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.221 21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.386 0.219 1.983 1.975 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.219 0.237 0.221 25 11.188 0.362 0.229 1.981 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 26 11.202 0.375 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.203 0.373 0.223 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.189 0.364 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.171 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 0.229 0.225 50 11.172 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 0.225 51 11.171 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 52 11.168 0.325 0.244 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 53 11.170 0.326 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 0.226 54 11.171 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 0.225 61 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.895 -0.051 1.702 1.845 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.855 -0.038 1.753 1.808 1.676 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.771 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.781 1.893 -0.050 1.699 1.851 1.661 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.755 1.787 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.726 1.757 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.734 1.726 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.870 -0.048 1.726 1.757 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.762 1.731 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.804 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.768 1.742 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.773 1.732 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.761 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.817 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.761 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.859 -0.045 1.759 1.763 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.817 1.858 -0.043 1.755 1.756 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 6.842 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 1.780 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 1.768 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 1.869 -0.051 1.763 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.546 1.667 0.010 0.116 0.393 0.138 0.012 0.022 0.018 0.006 0.046 0.052 0.052 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 26. Mean atomic displacement = 0.0027 * Maximum dynamic memory allocated = 918 MB siesta: ============================== Begin CG move = 63 ============================== outcoor: Atomic coordinates (fractional): 1.00508444 0.66165795 0.37381493 1 1 Zn 0.50591821 0.66206905 0.37708814 1 2 Zn 1.02531571 0.32836173 0.37359377 1 3 Zn 0.46417011 0.32831425 0.38000786 1 4 Zn 1.00487165 0.99495799 0.37374866 1 5 Zn 0.50603265 0.99445908 0.37701949 1 6 Zn 0.68650947 0.66018682 0.38974926 2 7 O 0.18418046 0.66342125 0.38717381 2 8 O 0.66675697 0.33102439 0.38740957 2 9 O 0.20778314 0.32825533 0.38480385 2 10 O 0.68701640 1.00178835 0.38863127 2 11 O 0.18388822 0.99306822 0.38713254 2 12 O 0.23671727 0.15219635 0.35219604 1 13 Zn 0.43294321 0.15727813 0.34894689 2 14 O 0.73560033 0.82926627 0.35618670 1 15 Zn 0.92860763 0.82824618 0.34899055 2 16 O 0.23569040 0.82819374 0.35316916 1 17 Zn 0.43135865 0.82828421 0.35160067 2 18 O 0.73658643 0.50374433 0.35234621 1 19 Zn 0.93158225 0.48940773 0.35079701 2 20 O 0.23676441 0.50426768 0.35221523 1 21 Zn 0.43298805 0.49962782 0.34898788 2 22 O 0.73662379 0.16072648 0.35211570 1 23 Zn 0.93184651 0.16792697 0.35070818 2 24 O 0.49417384 0.16178005 0.28364542 1 25 Zn 0.99346676 0.82827755 0.28319529 1 26 Zn 0.49353019 0.82826404 0.28629736 1 27 Zn 0.99356328 0.49560480 0.28359433 1 28 Zn 0.49425753 0.49460927 0.28366023 1 29 Zn 0.99363721 0.16094492 0.28358381 1 30 Zn 0.18568952 0.16104499 0.28645809 2 31 O 0.68533966 0.82847412 0.28924680 2 32 O 0.18611152 0.82838647 0.28679778 2 33 O 0.68671984 0.49392438 0.28758847 2 34 O 0.18567991 0.49572717 0.28647695 2 35 O 0.68660601 0.16373030 0.28732486 2 36 O 0.24363576 0.99455514 0.25177716 1 37 Zn 0.43652618 0.99358922 0.25233387 2 38 O 0.73591852 0.66283075 0.25215604 1 39 Zn 0.93061554 0.66139480 0.25198491 2 40 O 0.24360778 0.66202523 0.25178578 1 41 Zn 0.43651257 0.66306800 0.25235023 2 42 O 0.74368771 0.32854806 0.25174396 1 43 Zn 0.93544807 0.32834426 0.25202974 2 44 O 0.24250527 0.32829064 0.25190934 1 45 Zn 0.43499149 0.32838089 0.25193676 2 46 O 0.73591365 0.99398060 0.25221835 1 47 Zn 0.93056809 0.99526022 0.25197984 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 0.67313444 0.32090037 0.44655646 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: 64 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = 0.0000 0.0000 0.8254 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7437 -92230.7449 -92230.7536 0.0046 -3.5118 Dipole moment in unit cell = 0.0000 0.0000 1.1712 D Electric field for dipole correction = -0.000000 -0.000000 -0.000564 Ry/Bohr/e siesta: 2 -92230.7484 -92230.7416 -92230.7502 0.0231 -3.5305 Dipole moment in unit cell = 0.0000 0.0000 0.8728 D Electric field for dipole correction = -0.000000 -0.000000 -0.000421 Ry/Bohr/e siesta: 3 -92230.7434 -92230.7446 -92230.7533 0.0037 -3.5139 Dipole moment in unit cell = 0.0000 0.0000 0.8686 D Electric field for dipole correction = -0.000000 -0.000000 -0.000419 Ry/Bohr/e siesta: 4 -92230.7433 -92230.7445 -92230.7531 0.0035 -3.5138 Dipole moment in unit cell = 0.0000 0.0000 0.8396 D Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e siesta: 5 -92230.7432 -92230.7438 -92230.7524 0.0011 -3.5132 Dipole moment in unit cell = 0.0000 0.0000 0.8499 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 6 -92230.7432 -92230.7433 -92230.7519 0.0007 -3.5142 Dipole moment in unit cell = 0.0000 0.0000 0.8475 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 7 -92230.7432 -92230.7433 -92230.7519 0.0006 -3.5141 Dipole moment in unit cell = 0.0000 0.0000 0.8465 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 8 -92230.7433 -92230.7432 -92230.7518 0.0001 -3.5134 Dipole moment in unit cell = 0.0000 0.0000 0.8465 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: E_KS(eV) = -92230.7432 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.496196 -4.646361 -1.546037 ---------------------------------------- Max 1.388816 Res 0.345480 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.050100 constrained Stress-tensor-Voigt (kbar): -23.28 -33.01 -15.92 -0.10 -0.32 1.01 (Free)E + p*V (eV/cell) -92185.0847 Target enthalpy (eV/cell) -92230.7518 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 0.468 0.213 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.217 0.463 0.214 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.222 3 11.261 0.492 0.215 1.977 1.983 1.972 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.267 0.528 0.195 1.981 1.971 1.972 1.982 1.973 0.007 0.007 0.004 0.003 0.009 0.237 0.188 0.210 5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.218 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.216 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.221 21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.219 0.237 0.221 25 11.189 0.364 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 26 11.203 0.376 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.202 0.372 0.224 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.190 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.196 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.202 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.171 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 0.229 0.225 50 11.172 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 0.225 51 11.171 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 0.229 0.225 52 11.168 0.325 0.244 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 53 11.170 0.326 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 54 11.172 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 0.225 61 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 6.782 1.895 -0.051 1.703 1.846 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.785 1.855 -0.038 1.753 1.808 1.676 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.771 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.699 1.851 1.662 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.048 1.705 1.842 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.755 1.787 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.726 1.757 1.760 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.734 1.726 1.814 -0.097 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.798 1.870 -0.047 1.726 1.757 1.761 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.761 1.731 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.045 1.773 1.729 1.772 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.767 1.742 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.755 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.859 -0.045 1.759 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.755 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 6.842 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 1.780 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 1.768 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 1.869 -0.051 1.763 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.545 1.668 0.010 0.116 0.393 0.138 0.012 0.022 0.018 0.006 0.046 0.052 0.051 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 918 MB siesta: ============================== Begin CG move = 64 ============================== outcoor: Atomic coordinates (fractional): 1.00482933 0.66180060 0.37381198 1 1 Zn 0.50595005 0.66212560 0.37701269 1 2 Zn 1.02470407 0.32827978 0.37361996 1 3 Zn 0.46403360 0.32827402 0.38004144 1 4 Zn 1.00475741 0.99481901 0.37376112 1 5 Zn 0.50602710 0.99444258 0.37698234 1 6 Zn 0.68632394 0.66033676 0.38976073 2 7 O 0.18429207 0.66348112 0.38718485 2 8 O 0.66657367 0.33106343 0.38746049 2 9 O 0.20726014 0.32831284 0.38479041 2 10 O 0.68694519 1.00172442 0.38859873 2 11 O 0.18392153 0.99298714 0.38714851 2 12 O 0.23656907 0.15228579 0.35217875 1 13 Zn 0.43280402 0.15728834 0.34906940 2 14 O 0.73551088 0.82922319 0.35625208 1 15 Zn 0.92853588 0.82828295 0.34899402 2 16 O 0.23570219 0.82817007 0.35313139 1 17 Zn 0.43133286 0.82821203 0.35154278 2 18 O 0.73644127 0.50370604 0.35240612 1 19 Zn 0.93123010 0.48967940 0.35077517 2 20 O 0.23674593 0.50424949 0.35222471 1 21 Zn 0.43273924 0.49963493 0.34908374 2 22 O 0.73661131 0.16066701 0.35209803 1 23 Zn 0.93162920 0.16773769 0.35065419 2 24 O 0.49403058 0.16170351 0.28361401 1 25 Zn 0.99326943 0.82829879 0.28312696 1 26 Zn 0.49351878 0.82827723 0.28628634 1 27 Zn 0.99343465 0.49573254 0.28353686 1 28 Zn 0.49419437 0.49456089 0.28363270 1 29 Zn 0.99358336 0.16089999 0.28356183 1 30 Zn 0.18555885 0.16101729 0.28646406 2 31 O 0.68512697 0.82846525 0.28924154 2 32 O 0.18614239 0.82834430 0.28676961 2 33 O 0.68662192 0.49394638 0.28760278 2 34 O 0.18560172 0.49574127 0.28649951 2 35 O 0.68660395 0.16382066 0.28735293 2 36 O 0.24347903 0.99459260 0.25174551 1 37 Zn 0.43641570 0.99346720 0.25235411 2 38 O 0.73585321 0.66281359 0.25212259 1 39 Zn 0.93043176 0.66141132 0.25195148 2 40 O 0.24342944 0.66199633 0.25176158 1 41 Zn 0.43641058 0.66311315 0.25234143 2 42 O 0.74371107 0.32851495 0.25171330 1 43 Zn 0.93523504 0.32826437 0.25203979 2 44 O 0.24223761 0.32825633 0.25190695 1 45 Zn 0.43490756 0.32841336 0.25189693 2 46 O 0.73589820 0.99405713 0.25219399 1 47 Zn 0.93038363 0.99521615 0.25197194 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 0.67450901 0.32019904 0.44656950 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: 65 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 0.8161 D Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7428 -92230.7460 -92230.7546 0.0285 -3.5100 Dipole moment in unit cell = 0.0000 0.0000 1.3375 D Electric field for dipole correction = -0.000000 -0.000000 -0.000645 Ry/Bohr/e siesta: 2 -92230.7541 -92230.7386 -92230.7472 0.0359 -3.5393 Dipole moment in unit cell = 0.0000 0.0000 1.0019 D Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e siesta: 3 -92230.7428 -92230.7438 -92230.7526 0.0171 -3.5182 Dipole moment in unit cell = 0.0000 0.0000 0.9212 D Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e siesta: 4 -92230.7422 -92230.7432 -92230.7517 0.0122 -3.5150 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: 5 -92230.7427 -92230.7415 -92230.7501 0.0074 -3.5113 Dipole moment in unit cell = 0.0000 0.0000 0.8686 D Electric field for dipole correction = -0.000000 -0.000000 -0.000419 Ry/Bohr/e siesta: 6 -92230.7421 -92230.7414 -92230.7500 0.0033 -3.5140 Dipole moment in unit cell = 0.0000 0.0000 0.8503 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 7 -92230.7421 -92230.7414 -92230.7500 0.0014 -3.5135 Dipole moment in unit cell = 0.0000 0.0000 0.8465 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 8 -92230.7419 -92230.7415 -92230.7500 0.0003 -3.5120 Dipole moment in unit cell = 0.0000 0.0000 0.8486 D Electric field for dipole correction = -0.000000 -0.000000 -0.000409 Ry/Bohr/e siesta: E_KS(eV) = -92230.7415 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.765778 -4.616178 -1.478201 ---------------------------------------- Max 1.388434 Res 0.345680 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.140185 constrained Stress-tensor-Voigt (kbar): -23.22 -33.05 -15.92 -0.11 -0.31 0.96 (Free)E + p*V (eV/cell) -92185.0854 Target enthalpy (eV/cell) -92230.7500 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 0.469 0.212 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.216 0.462 0.214 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.222 3 11.261 0.493 0.215 1.977 1.983 1.972 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.265 0.527 0.195 1.981 1.971 1.973 1.982 1.973 0.007 0.007 0.004 0.003 0.009 0.237 0.186 0.210 5 11.226 0.469 0.212 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.218 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.222 17 11.216 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.221 21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.197 0.385 0.220 1.983 1.975 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.219 0.237 0.221 25 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.201 0.371 0.225 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.378 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.190 0.367 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.203 0.375 0.223 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.387 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.202 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.171 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 0.229 0.225 50 11.172 0.331 0.241 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 11.171 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 0.229 0.225 52 11.169 0.325 0.244 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 53 11.170 0.326 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 54 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 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 0.229 0.228 0.229 63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.339 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 0.338 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 11.209 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 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 11.209 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 0.191 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 6.783 1.895 -0.051 1.703 1.846 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.889 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.785 1.855 -0.038 1.753 1.808 1.676 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.771 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.698 1.851 1.662 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.889 -0.048 1.705 1.841 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.733 1.725 1.815 -0.096 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.755 1.787 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.726 1.757 1.760 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.733 1.727 1.814 -0.096 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.798 1.870 -0.047 1.726 1.757 1.761 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.768 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.761 1.732 1.763 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.863 -0.045 1.773 1.729 1.772 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.767 1.742 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.755 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.044 1.760 1.755 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.859 -0.045 1.758 1.762 1.775 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.006 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 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 6.842 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 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 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.545 1.670 0.010 0.116 0.393 0.136 0.012 0.022 0.018 0.006 0.046 0.052 0.051 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 921 MB siesta: ============================== Begin CG move = 65 ============================== outcoor: Atomic coordinates (fractional): 1.00507185 0.66166498 0.37381479 1 1 Zn 0.50591978 0.66207184 0.37708441 1 2 Zn 1.02528553 0.32835769 0.37359506 1 3 Zn 0.46416338 0.32831227 0.38000951 1 4 Zn 1.00486602 0.99495114 0.37374927 1 5 Zn 0.50603238 0.99445827 0.37701766 1 6 Zn 0.68650031 0.66019422 0.38974983 2 7 O 0.18418597 0.66342420 0.38717436 2 8 O 0.66674792 0.33102632 0.38741208 2 9 O 0.20775733 0.32825817 0.38480319 2 10 O 0.68701288 1.00178520 0.38862966 2 11 O 0.18388986 0.99306422 0.38713332 2 12 O 0.23670996 0.15220076 0.35219519 1 13 Zn 0.43293634 0.15727863 0.34895294 2 14 O 0.73559592 0.82926415 0.35618993 1 15 Zn 0.92860409 0.82824799 0.34899072 2 16 O 0.23569098 0.82819257 0.35316729 1 17 Zn 0.43135738 0.82828065 0.35159782 2 18 O 0.73657927 0.50374244 0.35234917 1 19 Zn 0.93156487 0.48942114 0.35079593 2 20 O 0.23676350 0.50426678 0.35221569 1 21 Zn 0.43297578 0.49962817 0.34899261 2 22 O 0.73662317 0.16072355 0.35211483 1 23 Zn 0.93183579 0.16791763 0.35070552 2 24 O 0.49416677 0.16177627 0.28364387 1 25 Zn 0.99345702 0.82827860 0.28319192 1 26 Zn 0.49352963 0.82826469 0.28629682 1 27 Zn 0.99355694 0.49561110 0.28359149 1 28 Zn 0.49425442 0.49460688 0.28365888 1 29 Zn 0.99363455 0.16094270 0.28358273 1 30 Zn 0.18568308 0.16104362 0.28645839 2 31 O 0.68532917 0.82847368 0.28924654 2 32 O 0.18611304 0.82838439 0.28679639 2 33 O 0.68671501 0.49392546 0.28758917 2 34 O 0.18567605 0.49572786 0.28647807 2 35 O 0.68660591 0.16373475 0.28732624 2 36 O 0.24362803 0.99455699 0.25177560 1 37 Zn 0.43652073 0.99358320 0.25233487 2 38 O 0.73591530 0.66282990 0.25215439 1 39 Zn 0.93060647 0.66139561 0.25198326 2 40 O 0.24359898 0.66202380 0.25178458 1 41 Zn 0.43650754 0.66307023 0.25234979 2 42 O 0.74368886 0.32854643 0.25174245 1 43 Zn 0.93543756 0.32834032 0.25203024 2 44 O 0.24249206 0.32828895 0.25190922 1 45 Zn 0.43498735 0.32838250 0.25193479 2 46 O 0.73591288 0.99398438 0.25221714 1 47 Zn 0.93055899 0.99525805 0.25197945 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 0.67320227 0.32086577 0.44655711 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: 66 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 0.8861 D Electric field for dipole correction = -0.000000 -0.000000 -0.000427 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7438 -92230.7377 -92230.7463 0.0165 -3.5159 Dipole moment in unit cell = 0.0000 0.0000 0.2627 D Electric field for dipole correction = -0.000000 -0.000000 -0.000127 Ry/Bohr/e siesta: 2 -92230.7629 -92230.7415 -92230.7501 0.0344 -3.5036 Dipole moment in unit cell = 0.0000 0.0000 0.8071 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 3 -92230.7436 -92230.7387 -92230.7474 0.0142 -3.5128 Dipole moment in unit cell = 0.0000 0.0000 0.8088 D Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e siesta: 4 -92230.7435 -92230.7389 -92230.7475 0.0134 -3.5128 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: 5 -92230.7434 -92230.7412 -92230.7498 0.0059 -3.5143 Dipole moment in unit cell = 0.0000 0.0000 0.8601 D Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e siesta: 6 -92230.7434 -92230.7425 -92230.7511 0.0018 -3.5128 Dipole moment in unit cell = 0.0000 0.0000 0.8445 D Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e siesta: 7 -92230.7433 -92230.7426 -92230.7512 0.0014 -3.5122 Dipole moment in unit cell = 0.0000 0.0000 0.8465 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 8 -92230.7433 -92230.7431 -92230.7517 0.0002 -3.5135 Dipole moment in unit cell = 0.0000 0.0000 0.8473 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: E_KS(eV) = -92230.7430 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.512517 -4.639194 -1.549064 ---------------------------------------- Max 1.388643 Res 0.345450 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.052709 constrained Stress-tensor-Voigt (kbar): -23.28 -33.01 -15.92 -0.10 -0.32 1.01 (Free)E + p*V (eV/cell) -92185.0803 Target enthalpy (eV/cell) -92230.7516 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 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.217 0.463 0.214 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.222 3 11.261 0.492 0.215 1.977 1.983 1.972 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.266 0.528 0.195 1.981 1.971 1.973 1.982 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.188 0.210 5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.180 0.226 6 11.218 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.215 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.221 21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.219 0.237 0.221 25 11.188 0.364 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.202 0.372 0.224 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.189 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.387 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.171 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 0.229 0.225 50 11.172 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 0.225 51 11.171 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 0.229 0.225 52 11.168 0.325 0.244 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 53 11.170 0.326 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 54 11.172 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 0.225 61 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 6.782 1.895 -0.051 1.703 1.846 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.705 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.855 -0.038 1.753 1.808 1.676 -0.096 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.771 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.699 1.851 1.662 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.048 1.705 1.842 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.725 1.815 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.755 1.787 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.048 1.726 1.757 1.760 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.734 1.726 1.814 -0.097 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.798 1.870 -0.048 1.726 1.757 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.761 1.731 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.862 -0.045 1.773 1.729 1.772 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.767 1.742 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.755 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.859 -0.045 1.759 1.762 1.774 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.755 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.756 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.767 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 6.842 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 1.767 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 1.768 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 1.869 -0.051 1.763 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 2.545 1.668 0.010 0.116 0.393 0.137 0.012 0.022 0.018 0.006 0.046 0.052 0.051 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 27. Mean atomic displacement = 0.0029 * Maximum dynamic memory allocated = 921 MB siesta: ============================== Begin CG move = 66 ============================== outcoor: Atomic coordinates (fractional): 1.00510199 0.66168955 0.37382358 1 1 Zn 0.50580343 0.66206268 0.37706497 1 2 Zn 1.02521154 0.32839530 0.37363577 1 3 Zn 0.46418129 0.32832537 0.38005649 1 4 Zn 1.00486054 0.99493155 0.37376293 1 5 Zn 0.50601026 0.99447507 0.37700827 1 6 Zn 0.68646873 0.66024051 0.38976696 2 7 O 0.18413438 0.66349270 0.38717657 2 8 O 0.66654072 0.33100240 0.38741839 2 9 O 0.20735497 0.32828594 0.38478978 2 10 O 0.68695351 1.00171436 0.38862952 2 11 O 0.18388162 0.99300603 0.38713112 2 12 O 0.23664917 0.15221655 0.35221075 1 13 Zn 0.43287096 0.15732328 0.34899139 2 14 O 0.73555063 0.82928065 0.35619364 1 15 Zn 0.92850384 0.82826351 0.34897977 2 16 O 0.23566199 0.82818441 0.35315282 1 17 Zn 0.43130954 0.82833613 0.35157458 2 18 O 0.73648506 0.50376806 0.35235692 1 19 Zn 0.93137458 0.48958328 0.35077328 2 20 O 0.23673739 0.50425780 0.35222542 1 21 Zn 0.43290210 0.49955394 0.34901655 2 22 O 0.73652732 0.16075788 0.35212424 1 23 Zn 0.93179323 0.16780442 0.35065862 2 24 O 0.49415348 0.16183331 0.28363470 1 25 Zn 0.99338018 0.82826781 0.28319361 1 26 Zn 0.49352222 0.82824536 0.28631113 1 27 Zn 0.99354975 0.49561756 0.28357526 1 28 Zn 0.49418597 0.49463041 0.28365256 1 29 Zn 0.99358974 0.16092493 0.28356871 1 30 Zn 0.18565088 0.16103033 0.28645423 2 31 O 0.68537657 0.82847222 0.28924136 2 32 O 0.18610540 0.82838364 0.28677086 2 33 O 0.68667749 0.49398390 0.28759838 2 34 O 0.18563467 0.49573167 0.28648547 2 35 O 0.68656841 0.16372155 0.28733267 2 36 O 0.24368618 0.99455655 0.25177166 1 37 Zn 0.43645576 0.99350685 0.25235121 2 38 O 0.73593246 0.66279174 0.25214487 1 39 Zn 0.93054747 0.66141581 0.25194870 2 40 O 0.24366788 0.66201225 0.25177953 1 41 Zn 0.43645975 0.66308255 0.25235400 2 42 O 0.74360226 0.32853885 0.25174898 1 43 Zn 0.93533650 0.32832448 0.25201671 2 44 O 0.24230892 0.32830025 0.25191617 1 45 Zn 0.43490609 0.32836256 0.25193205 2 46 O 0.73597093 0.99403497 0.25220425 1 47 Zn 0.93052768 0.99527280 0.25196683 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 0.67429522 0.32022954 0.44656804 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: 67 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 0.9020 D Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7444 -92230.7407 -92230.7493 0.0066 -3.5126 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: 2 -92230.7538 -92230.7437 -92230.7523 0.0184 -3.5055 Dipole moment in unit cell = 0.0000 0.0000 0.8486 D Electric field for dipole correction = -0.000000 -0.000000 -0.000409 Ry/Bohr/e siesta: 3 -92230.7443 -92230.7413 -92230.7499 0.0050 -3.5113 Dipole moment in unit cell = 0.0000 0.0000 0.8402 D Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e siesta: 4 -92230.7443 -92230.7415 -92230.7501 0.0043 -3.5114 Dipole moment in unit cell = 0.0000 0.0000 0.8504 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 5 -92230.7441 -92230.7427 -92230.7513 0.0014 -3.5138 Dipole moment in unit cell = 0.0000 0.0000 0.8452 D Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e siesta: 6 -92230.7441 -92230.7436 -92230.7522 0.0007 -3.5121 Dipole moment in unit cell = 0.0000 0.0000 0.8536 D Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e siesta: 7 -92230.7441 -92230.7437 -92230.7523 0.0005 -3.5123 Dipole moment in unit cell = 0.0000 0.0000 0.8542 D Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e siesta: 8 -92230.7441 -92230.7441 -92230.7526 0.0001 -3.5126 Dipole moment in unit cell = 0.0000 0.0000 0.8546 D Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e siesta: E_KS(eV) = -92230.7440 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.550998 -4.651288 -1.579571 ---------------------------------------- Max 1.388923 Res 0.345372 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.052025 constrained Stress-tensor-Voigt (kbar): -23.35 -32.97 -15.91 -0.11 -0.32 1.00 (Free)E + p*V (eV/cell) -92185.0680 Target enthalpy (eV/cell) -92230.7526 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 0.468 0.213 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.218 0.463 0.214 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 3 11.261 0.492 0.215 1.977 1.983 1.972 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.266 0.528 0.195 1.981 1.971 1.973 1.982 1.973 0.007 0.007 0.004 0.003 0.009 0.237 0.187 0.210 5 11.226 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.218 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.215 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.221 21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004 0.006 0.007 0.006 0.006 0.219 0.237 0.221 25 11.189 0.364 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.202 0.372 0.224 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.204 0.376 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.395 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.171 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 50 11.171 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 0.225 51 11.171 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 52 11.168 0.325 0.244 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 53 11.170 0.326 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 54 11.171 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 0.225 61 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 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 6.782 1.895 -0.051 1.702 1.846 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.855 -0.038 1.753 1.808 1.676 -0.097 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.772 1.899 -0.054 1.707 1.865 1.620 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.698 1.851 1.662 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.048 1.705 1.842 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.755 1.787 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.796 1.871 -0.048 1.726 1.757 1.760 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.734 1.726 1.814 -0.097 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.870 -0.047 1.726 1.757 1.761 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.761 1.731 1.763 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.045 1.773 1.729 1.772 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.768 1.742 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.863 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.859 -0.045 1.759 1.762 1.775 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 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 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 6.843 1.859 -0.048 1.766 1.781 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 1.780 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 1.768 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 1.869 -0.051 1.763 1.720 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 2.546 1.670 0.009 0.116 0.393 0.137 0.012 0.022 0.018 0.006 0.046 0.052 0.051 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 921 MB siesta: ============================== Begin CG move = 67 ============================== outcoor: Atomic coordinates (fractional): 1.00515020 0.66172887 0.37383765 1 1 Zn 0.50561727 0.66204803 0.37703387 1 2 Zn 1.02509317 0.32845548 0.37370090 1 3 Zn 0.46420996 0.32834634 0.38013166 1 4 Zn 1.00485177 0.99490020 0.37378477 1 5 Zn 0.50597488 0.99450195 0.37699324 1 6 Zn 0.68641821 0.66031457 0.38979439 2 7 O 0.18405185 0.66360231 0.38718010 2 8 O 0.66620920 0.33096414 0.38742848 2 9 O 0.20671118 0.32833037 0.38476832 2 10 O 0.68685851 1.00160101 0.38862930 2 11 O 0.18386845 0.99291292 0.38712759 2 12 O 0.23655190 0.15224181 0.35223565 1 13 Zn 0.43276637 0.15739471 0.34905292 2 14 O 0.73547816 0.82930705 0.35619959 1 15 Zn 0.92834343 0.82828834 0.34896226 2 16 O 0.23561560 0.82817134 0.35312967 1 17 Zn 0.43123300 0.82842491 0.35153740 2 18 O 0.73633433 0.50380905 0.35236933 1 19 Zn 0.93107012 0.48984270 0.35073702 2 20 O 0.23669560 0.50424344 0.35224097 1 21 Zn 0.43278421 0.49943516 0.34905486 2 22 O 0.73637396 0.16081281 0.35213930 1 23 Zn 0.93172513 0.16762329 0.35058358 2 24 O 0.49413223 0.16192457 0.28362002 1 25 Zn 0.99325723 0.82825056 0.28319631 1 26 Zn 0.49351036 0.82821444 0.28633403 1 27 Zn 0.99353826 0.49562788 0.28354929 1 28 Zn 0.49407646 0.49466806 0.28364246 1 29 Zn 0.99351803 0.16089649 0.28354628 1 30 Zn 0.18559936 0.16100907 0.28644758 2 31 O 0.68545241 0.82846989 0.28923307 2 32 O 0.18609317 0.82838244 0.28673001 2 33 O 0.68661746 0.49407739 0.28761310 2 34 O 0.18556846 0.49573778 0.28649730 2 35 O 0.68650841 0.16370041 0.28734295 2 36 O 0.24377922 0.99455583 0.25176535 1 37 Zn 0.43635180 0.99338471 0.25237734 2 38 O 0.73595993 0.66273067 0.25212964 1 39 Zn 0.93045308 0.66144811 0.25189340 2 40 O 0.24377812 0.66199376 0.25177144 1 41 Zn 0.43638329 0.66310227 0.25236074 2 42 O 0.74346369 0.32852673 0.25175942 1 43 Zn 0.93517481 0.32829913 0.25199506 2 44 O 0.24201588 0.32831833 0.25192728 1 45 Zn 0.43477608 0.32833066 0.25192767 2 46 O 0.73606382 0.99411591 0.25218362 1 47 Zn 0.93047759 0.99529640 0.25194663 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 0.67604394 0.31921157 0.44658553 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: 68 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 0.9448 D Electric field for dipole correction = -0.000000 -0.000000 -0.000455 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7449 -92230.7383 -92230.7469 0.0294 -3.5112 Dipole moment in unit cell = 0.0000 0.0000 0.1222 D Electric field for dipole correction = -0.000000 -0.000000 -0.000059 Ry/Bohr/e siesta: 2 -92230.7697 -92230.7423 -92230.7508 0.0290 -3.5063 Dipole moment in unit cell = 0.0000 0.0000 0.7496 D Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e siesta: 3 -92230.7451 -92230.7401 -92230.7488 0.0213 -3.5070 Dipole moment in unit cell = 0.0000 0.0000 0.7275 D Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e siesta: 4 -92230.7454 -92230.7412 -92230.7498 0.0152 -3.5082 Dipole moment in unit cell = 0.0000 0.0000 0.8535 D Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e siesta: 5 -92230.7450 -92230.7430 -92230.7516 0.0085 -3.5161 Dipole moment in unit cell = 0.0000 0.0000 0.8465 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 6 -92230.7444 -92230.7435 -92230.7520 0.0037 -3.5114 Dipole moment in unit cell = 0.0000 0.0000 0.8622 D Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e siesta: 7 -92230.7443 -92230.7436 -92230.7521 0.0014 -3.5103 Dipole moment in unit cell = 0.0000 0.0000 0.8691 D Electric field for dipole correction = -0.000000 -0.000000 -0.000419 Ry/Bohr/e siesta: 8 -92230.7442 -92230.7438 -92230.7523 0.0002 -3.5114 Dipole moment in unit cell = 0.0000 0.0000 0.8679 D Electric field for dipole correction = -0.000000 -0.000000 -0.000418 Ry/Bohr/e siesta: E_KS(eV) = -92230.7438 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.633924 -4.668994 -1.625478 ---------------------------------------- Max 1.389198 Res 0.345513 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.088167 constrained Stress-tensor-Voigt (kbar): -23.45 -32.90 -15.88 -0.11 -0.33 0.97 (Free)E + p*V (eV/cell) -92185.0663 Target enthalpy (eV/cell) -92230.7523 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 0.468 0.213 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.219 0.464 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 3 11.262 0.492 0.215 1.977 1.983 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.264 0.528 0.194 1.981 1.971 1.973 1.982 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.186 0.210 5 11.227 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.218 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.224 15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.221 21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.007 0.005 0.006 0.219 0.237 0.221 25 11.190 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.202 0.372 0.224 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.378 0.221 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.190 0.367 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.203 0.375 0.223 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.229 0.225 50 11.171 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 0.225 51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.168 0.325 0.244 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 53 11.170 0.326 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 54 11.171 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 0.225 61 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 0.228 0.229 63 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 0.227 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.895 -0.051 1.702 1.846 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.855 -0.038 1.753 1.807 1.676 -0.097 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.773 1.899 -0.054 1.708 1.866 1.621 -0.086 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.698 1.851 1.662 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.048 1.705 1.842 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.116 0.008 0.006 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.723 1.754 1.787 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.796 1.871 -0.047 1.726 1.756 1.760 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.734 1.726 1.814 -0.096 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.870 -0.047 1.726 1.756 1.761 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.761 1.731 1.763 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.045 1.773 1.729 1.772 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.768 1.742 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.863 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.823 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.827 1.859 -0.045 1.758 1.762 1.775 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.768 1.757 1.780 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 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 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 1.767 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 1.768 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 -0.051 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 2.546 1.673 0.009 0.116 0.393 0.136 0.011 0.022 0.017 0.006 0.046 0.052 0.051 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 923 MB siesta: ============================== Begin CG move = 68 ============================== outcoor: Atomic coordinates (fractional): 1.00512972 0.66171217 0.37383167 1 1 Zn 0.50569635 0.66205425 0.37704708 1 2 Zn 1.02514345 0.32842992 0.37367323 1 3 Zn 0.46419778 0.32833744 0.38009973 1 4 Zn 1.00485549 0.99491352 0.37377549 1 5 Zn 0.50598991 0.99449053 0.37699963 1 6 Zn 0.68643967 0.66028311 0.38978274 2 7 O 0.18408691 0.66355575 0.38717860 2 8 O 0.66635002 0.33098039 0.38742419 2 9 O 0.20698465 0.32831149 0.38477744 2 10 O 0.68689886 1.00164916 0.38862940 2 11 O 0.18387405 0.99295247 0.38712909 2 12 O 0.23659321 0.15223108 0.35222508 1 13 Zn 0.43281080 0.15736437 0.34902678 2 14 O 0.73550894 0.82929583 0.35619706 1 15 Zn 0.92841157 0.82827779 0.34896970 2 16 O 0.23563530 0.82817689 0.35313950 1 17 Zn 0.43126551 0.82838720 0.35155319 2 18 O 0.73639836 0.50379164 0.35236406 1 19 Zn 0.93119945 0.48973251 0.35075242 2 20 O 0.23671335 0.50424954 0.35223437 1 21 Zn 0.43283429 0.49948562 0.34903859 2 22 O 0.73643910 0.16078947 0.35213291 1 23 Zn 0.93175406 0.16770023 0.35061546 2 24 O 0.49414126 0.16188580 0.28362626 1 25 Zn 0.99330945 0.82825789 0.28319516 1 26 Zn 0.49351540 0.82822757 0.28632430 1 27 Zn 0.99354314 0.49562349 0.28356032 1 28 Zn 0.49412298 0.49465206 0.28364675 1 29 Zn 0.99354849 0.16090857 0.28355581 1 30 Zn 0.18562124 0.16101810 0.28645041 2 31 O 0.68542019 0.82847088 0.28923659 2 32 O 0.18609836 0.82838295 0.28674736 2 33 O 0.68664296 0.49403768 0.28760685 2 34 O 0.18559658 0.49573518 0.28649227 2 35 O 0.68653390 0.16370939 0.28733858 2 36 O 0.24373970 0.99455613 0.25176803 1 37 Zn 0.43639596 0.99343659 0.25236624 2 38 O 0.73594826 0.66275661 0.25213611 1 39 Zn 0.93049318 0.66143439 0.25191689 2 40 O 0.24373130 0.66200161 0.25177488 1 41 Zn 0.43641577 0.66309389 0.25235788 2 42 O 0.74352255 0.32853188 0.25175498 1 43 Zn 0.93524349 0.32830990 0.25200426 2 44 O 0.24214036 0.32831065 0.25192256 1 45 Zn 0.43483131 0.32834421 0.25192953 2 46 O 0.73602436 0.99408153 0.25219238 1 47 Zn 0.93049886 0.99528638 0.25195521 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 0.67530113 0.31964398 0.44657810 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: 69 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 0.8341 D Electric field for dipole correction = -0.000000 -0.000000 -0.000402 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7446 -92230.7458 -92230.7544 0.0045 -3.5122 Dipole moment in unit cell = 0.0000 0.0000 1.1214 D Electric field for dipole correction = -0.000000 -0.000000 -0.000540 Ry/Bohr/e siesta: 2 -92230.7467 -92230.7432 -92230.7518 0.0114 -3.5199 Dipole moment in unit cell = 0.0000 0.0000 0.8698 D Electric field for dipole correction = -0.000000 -0.000000 -0.000419 Ry/Bohr/e siesta: 3 -92230.7444 -92230.7455 -92230.7541 0.0033 -3.5128 Dipole moment in unit cell = 0.0000 0.0000 0.8604 D Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e siesta: 4 -92230.7444 -92230.7455 -92230.7540 0.0028 -3.5122 Dipole moment in unit cell = 0.0000 0.0000 0.8621 D Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e siesta: 5 -92230.7443 -92230.7449 -92230.7534 0.0009 -3.5109 Dipole moment in unit cell = 0.0000 0.0000 0.8619 D Electric field for dipole correction = -0.000000 -0.000000 -0.000415 Ry/Bohr/e siesta: 6 -92230.7443 -92230.7445 -92230.7530 0.0005 -3.5121 Dipole moment in unit cell = 0.0000 0.0000 0.8630 D Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e siesta: 7 -92230.7443 -92230.7444 -92230.7530 0.0005 -3.5122 Dipole moment in unit cell = 0.0000 0.0000 0.8597 D Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e siesta: 8 -92230.7443 -92230.7443 -92230.7529 0.0001 -3.5119 Dipole moment in unit cell = 0.0000 0.0000 0.8578 D Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e siesta: E_KS(eV) = -92230.7443 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.600615 -4.655427 -1.609921 ---------------------------------------- Max 1.389194 Res 0.345439 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.062531 constrained Stress-tensor-Voigt (kbar): -23.42 -32.93 -15.89 -0.11 -0.32 0.98 (Free)E + p*V (eV/cell) -92185.0618 Target enthalpy (eV/cell) -92230.7528 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 0.468 0.213 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.218 0.464 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 3 11.262 0.492 0.215 1.977 1.983 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.182 0.230 4 11.264 0.528 0.194 1.981 1.971 1.973 1.982 1.973 0.007 0.007 0.004 0.003 0.009 0.236 0.186 0.210 5 11.227 0.469 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.218 0.464 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.215 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.202 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.221 21 11.215 0.346 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.198 0.386 0.220 1.983 1.975 1.974 1.980 1.975 0.004 0.007 0.007 0.006 0.006 0.219 0.237 0.221 25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.202 0.372 0.224 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.378 0.221 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.204 0.376 0.223 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.379 0.215 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.197 0.386 0.211 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.225 50 11.171 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 0.225 51 11.171 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 52 11.168 0.325 0.244 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 53 11.170 0.326 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 54 11.171 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 0.225 61 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 0.228 0.229 63 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 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.895 -0.051 1.702 1.846 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.778 1.888 -0.048 1.706 1.842 1.653 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.785 1.855 -0.038 1.753 1.808 1.676 -0.097 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.773 1.899 -0.054 1.708 1.865 1.621 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.782 1.893 -0.050 1.698 1.851 1.662 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.888 -0.048 1.705 1.842 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.723 1.754 1.787 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.796 1.871 -0.047 1.726 1.756 1.760 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.819 1.873 -0.051 1.734 1.726 1.814 -0.097 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.870 -0.047 1.726 1.756 1.761 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.761 1.731 1.763 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.862 -0.045 1.773 1.729 1.772 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.768 1.742 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.863 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.828 1.859 -0.045 1.758 1.762 1.775 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.768 1.757 1.780 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 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 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 1.780 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 1.768 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 -0.051 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.546 1.672 0.009 0.116 0.393 0.136 0.012 0.022 0.017 0.006 0.046 0.052 0.051 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 28. Mean atomic displacement = 0.0057 * Maximum dynamic memory allocated = 924 MB siesta: ============================== Begin CG move = 69 ============================== outcoor: Atomic coordinates (fractional): 1.00509941 0.66172597 0.37382774 1 1 Zn 0.50568986 0.66210377 0.37707130 1 2 Zn 1.02474889 0.32856002 0.37364944 1 3 Zn 0.46430244 0.32834198 0.38014227 1 4 Zn 1.00486849 0.99494349 0.37378155 1 5 Zn 0.50589155 0.99452327 0.37700462 1 6 Zn 0.68627710 0.66029822 0.38980529 2 7 O 0.18403742 0.66360886 0.38718398 2 8 O 0.66594714 0.33090884 0.38747794 2 9 O 0.20660399 0.32833943 0.38478272 2 10 O 0.68682384 1.00163275 0.38866037 2 11 O 0.18384272 0.99289848 0.38712288 2 12 O 0.23654824 0.15220137 0.35224373 1 13 Zn 0.43269547 0.15751944 0.34903936 2 14 O 0.73548224 0.82925139 0.35615376 1 15 Zn 0.92829853 0.82828307 0.34895768 2 16 O 0.23558335 0.82822871 0.35311992 1 17 Zn 0.43115620 0.82848984 0.35154065 2 18 O 0.73626820 0.50389805 0.35235398 1 19 Zn 0.93096509 0.48984959 0.35071859 2 20 O 0.23661737 0.50426683 0.35224320 1 21 Zn 0.43275630 0.49929606 0.34903605 2 22 O 0.73630963 0.16081533 0.35215032 1 23 Zn 0.93175867 0.16766342 0.35054695 2 24 O 0.49414026 0.16190126 0.28362584 1 25 Zn 0.99328061 0.82823453 0.28322916 1 26 Zn 0.49360539 0.82819321 0.28633907 1 27 Zn 0.99351882 0.49559667 0.28355246 1 28 Zn 0.49413733 0.49465475 0.28364211 1 29 Zn 0.99355825 0.16092708 0.28353791 1 30 Zn 0.18560065 0.16098573 0.28645253 2 31 O 0.68558026 0.82849520 0.28921335 2 32 O 0.18600017 0.82837505 0.28671358 2 33 O 0.68652603 0.49409542 0.28761332 2 34 O 0.18554733 0.49577992 0.28650447 2 35 O 0.68642444 0.16363966 0.28734339 2 36 O 0.24373094 0.99454547 0.25177742 1 37 Zn 0.43642120 0.99342149 0.25238848 2 38 O 0.73596627 0.66276551 0.25214781 1 39 Zn 0.93049305 0.66143582 0.25187912 2 40 O 0.24372772 0.66201580 0.25178396 1 41 Zn 0.43642991 0.66309365 0.25236630 2 42 O 0.74344907 0.32859947 0.25178162 1 43 Zn 0.93515011 0.32834995 0.25197717 2 44 O 0.24185275 0.32830703 0.25193354 1 45 Zn 0.43462632 0.32834131 0.25194132 2 46 O 0.73603625 0.99406452 0.25219423 1 47 Zn 0.93054991 0.99530211 0.25192774 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 0.67757487 0.31828463 0.44656154 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: 70 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 0.9547 D Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7471 -92230.7419 -92230.7505 0.0266 -3.5107 Dipole moment in unit cell = 0.0000 0.0000 0.1804 D Electric field for dipole correction = -0.000000 -0.000000 -0.000087 Ry/Bohr/e siesta: 2 -92230.7694 -92230.7435 -92230.7521 0.0238 -3.5031 Dipole moment in unit cell = 0.0000 0.0000 0.8390 D Electric field for dipole correction = -0.000000 -0.000000 -0.000404 Ry/Bohr/e siesta: 3 -92230.7465 -92230.7429 -92230.7516 0.0220 -3.5078 Dipole moment in unit cell = 0.0000 0.0000 0.7960 D Electric field for dipole correction = -0.000000 -0.000000 -0.000384 Ry/Bohr/e siesta: 4 -92230.7466 -92230.7436 -92230.7521 0.0176 -3.5076 Dipole moment in unit cell = 0.0000 0.0000 0.8647 D Electric field for dipole correction = -0.000000 -0.000000 -0.000417 Ry/Bohr/e siesta: 5 -92230.7465 -92230.7445 -92230.7531 0.0079 -3.5127 Dipole moment in unit cell = 0.0000 0.0000 0.8113 D Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e siesta: 6 -92230.7464 -92230.7450 -92230.7536 0.0049 -3.5093 Dipole moment in unit cell = 0.0000 0.0000 0.8706 D Electric field for dipole correction = -0.000000 -0.000000 -0.000420 Ry/Bohr/e siesta: 7 -92230.7461 -92230.7454 -92230.7540 0.0020 -3.5107 Dipole moment in unit cell = 0.0000 0.0000 0.8847 D Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e siesta: 8 -92230.7460 -92230.7456 -92230.7541 0.0004 -3.5109 Dipole moment in unit cell = 0.0000 0.0000 0.8752 D Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e siesta: E_KS(eV) = -92230.7456 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.658071 -4.716160 -1.629683 ---------------------------------------- Max 1.389555 Res 0.345449 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.061127 constrained Stress-tensor-Voigt (kbar): -23.46 -32.92 -15.90 -0.09 -0.32 0.97 (Free)E + p*V (eV/cell) -92185.0376 Target enthalpy (eV/cell) -92230.7542 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 0.469 0.212 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.219 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 3 11.262 0.492 0.215 1.977 1.983 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.183 0.231 4 11.262 0.526 0.194 1.981 1.971 1.973 1.982 1.973 0.007 0.007 0.004 0.004 0.009 0.237 0.184 0.210 5 11.227 0.470 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.219 0.465 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.222 0.387 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.203 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.221 21 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.199 0.387 0.220 1.983 1.975 1.973 1.980 1.975 0.004 0.007 0.007 0.005 0.006 0.219 0.237 0.221 25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.202 0.372 0.224 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.378 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.203 0.375 0.223 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.226 41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.226 0.230 0.225 45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.229 0.225 50 11.171 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 0.225 51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.168 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 0.228 0.225 53 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 0.228 0.225 54 11.171 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 0.225 61 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 0.228 0.229 63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.895 -0.051 1.702 1.846 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.706 1.842 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.786 1.855 -0.038 1.754 1.807 1.676 -0.097 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.772 1.899 -0.054 1.707 1.866 1.621 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.781 1.893 -0.050 1.698 1.850 1.662 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.706 1.842 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.873 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.723 1.754 1.786 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.740 1.792 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.796 1.871 -0.047 1.726 1.757 1.760 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.818 1.873 -0.051 1.734 1.726 1.814 -0.096 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.870 -0.047 1.726 1.756 1.761 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.807 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.800 1.863 -0.043 1.761 1.731 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.863 -0.045 1.773 1.729 1.773 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.768 1.743 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.863 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.761 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.827 1.859 -0.045 1.758 1.762 1.774 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.832 1.857 -0.045 1.768 1.757 1.780 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 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 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 1.767 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 1.768 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 -0.051 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 2.546 1.674 0.009 0.117 0.392 0.135 0.011 0.022 0.017 0.006 0.046 0.052 0.050 0.014 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 924 MB siesta: ============================== Begin CG move = 70 ============================== outcoor: Atomic coordinates (fractional): 1.00505091 0.66174804 0.37382145 1 1 Zn 0.50567949 0.66218301 0.37711005 1 2 Zn 1.02411758 0.32876818 0.37361136 1 3 Zn 0.46446989 0.32834924 0.38021032 1 4 Zn 1.00488928 0.99499145 0.37379123 1 5 Zn 0.50573419 0.99457564 0.37701262 1 6 Zn 0.68601699 0.66032240 0.38984138 2 7 O 0.18395825 0.66369384 0.38719258 2 8 O 0.66530254 0.33079436 0.38756393 2 9 O 0.20599493 0.32838414 0.38479117 2 10 O 0.68670380 1.00160650 0.38870993 2 11 O 0.18379259 0.99281209 0.38711294 2 12 O 0.23647628 0.15215383 0.35227358 1 13 Zn 0.43251095 0.15776755 0.34905948 2 14 O 0.73543953 0.82918028 0.35608446 1 15 Zn 0.92811767 0.82829151 0.34893844 2 16 O 0.23550023 0.82831162 0.35308860 1 17 Zn 0.43098130 0.82865407 0.35152058 2 18 O 0.73605995 0.50406831 0.35233785 1 19 Zn 0.93059012 0.49003692 0.35066445 2 20 O 0.23646380 0.50429450 0.35225734 1 21 Zn 0.43263152 0.49899276 0.34903200 2 22 O 0.73610246 0.16085670 0.35217817 1 23 Zn 0.93176606 0.16760452 0.35043734 2 24 O 0.49413867 0.16192600 0.28362517 1 25 Zn 0.99323445 0.82819715 0.28328355 1 26 Zn 0.49374938 0.82813823 0.28636271 1 27 Zn 0.99347992 0.49555376 0.28353989 1 28 Zn 0.49416029 0.49465906 0.28363469 1 29 Zn 0.99357386 0.16095669 0.28350927 1 30 Zn 0.18556770 0.16093394 0.28645594 2 31 O 0.68583638 0.82853411 0.28917618 2 32 O 0.18584305 0.82836241 0.28665953 2 33 O 0.68633895 0.49418780 0.28762368 2 34 O 0.18546853 0.49585150 0.28652400 2 35 O 0.68624932 0.16352809 0.28735109 2 36 O 0.24371692 0.99452840 0.25179245 1 37 Zn 0.43646160 0.99339733 0.25242407 2 38 O 0.73599508 0.66277975 0.25216653 1 39 Zn 0.93049284 0.66143811 0.25181870 2 40 O 0.24372200 0.66203852 0.25179850 1 41 Zn 0.43645253 0.66309327 0.25237978 2 42 O 0.74333150 0.32870762 0.25182423 1 43 Zn 0.93500070 0.32841404 0.25193383 2 44 O 0.24139257 0.32830124 0.25195109 1 45 Zn 0.43429833 0.32833667 0.25196018 2 46 O 0.73605527 0.99403730 0.25219718 1 47 Zn 0.93063158 0.99532727 0.25188379 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 0.68121287 0.31610968 0.44653504 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: 71 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 1.0390 D Electric field for dipole correction = -0.000000 -0.000000 -0.000501 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7491 -92230.7348 -92230.7434 0.0211 -3.5094 Dipole moment in unit cell = -0.0000 -0.0000 -0.3308 D Electric field for dipole correction = 0.000000 0.000000 0.000159 Ry/Bohr/e siesta: 2 -92230.8176 -92230.7372 -92230.7457 0.0369 -3.5131 Dipole moment in unit cell = 0.0000 0.0000 0.8820 D Electric field for dipole correction = -0.000000 -0.000000 -0.000425 Ry/Bohr/e siesta: 3 -92230.7475 -92230.7368 -92230.7455 0.0159 -3.5050 Dipole moment in unit cell = 0.0000 0.0000 0.8485 D Electric field for dipole correction = -0.000000 -0.000000 -0.000409 Ry/Bohr/e siesta: 4 -92230.7474 -92230.7375 -92230.7460 0.0142 -3.5045 Dipole moment in unit cell = 0.0000 0.0000 0.9011 D Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e siesta: 5 -92230.7468 -92230.7414 -92230.7499 0.0067 -3.5112 Dipole moment in unit cell = 0.0000 0.0000 0.8466 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 6 -92230.7468 -92230.7416 -92230.7502 0.0063 -3.5088 Dipole moment in unit cell = 0.0000 0.0000 0.8936 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: 7 -92230.7465 -92230.7447 -92230.7532 0.0029 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 0.8995 D Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e siesta: 8 -92230.7465 -92230.7449 -92230.7534 0.0022 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 0.9016 D Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e siesta: 9 -92230.7464 -92230.7458 -92230.7543 0.0003 -3.5085 Dipole moment in unit cell = 0.0000 0.0000 0.9006 D Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e siesta: E_KS(eV) = -92230.7459 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.770803 -4.775394 -1.724975 ---------------------------------------- Max 1.389820 Res 0.345869 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.137059 constrained Stress-tensor-Voigt (kbar): -23.50 -32.78 -15.85 -0.09 -0.31 0.97 (Free)E + p*V (eV/cell) -92185.1320 Target enthalpy (eV/cell) -92230.7544 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 0.469 0.212 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.220 0.467 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.222 3 11.263 0.492 0.216 1.977 1.983 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.183 0.231 4 11.257 0.524 0.193 1.981 1.971 1.973 1.982 1.973 0.007 0.007 0.004 0.004 0.009 0.237 0.182 0.211 5 11.227 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.220 0.466 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.223 15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.203 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.221 21 11.216 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.201 0.388 0.220 1.983 1.975 1.973 1.980 1.975 0.004 0.007 0.008 0.005 0.006 0.219 0.237 0.221 25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.229 27 11.203 0.373 0.224 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.206 0.378 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.225 30 11.203 0.375 0.223 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.201 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.192 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.230 0.225 45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.171 0.330 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 0.225 51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.171 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 0.228 0.225 54 11.171 0.330 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 0.225 61 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 0.228 0.229 63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.895 -0.051 1.703 1.845 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.889 -0.048 1.706 1.841 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.786 1.855 -0.038 1.755 1.806 1.676 -0.097 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.772 1.898 -0.054 1.707 1.866 1.620 -0.085 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.780 1.893 -0.050 1.698 1.849 1.661 -0.085 -0.137 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.706 1.842 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.874 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.724 1.754 1.786 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.740 1.791 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.797 1.871 -0.047 1.727 1.757 1.759 -0.094 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.818 1.874 -0.051 1.733 1.725 1.814 -0.096 -0.100 -0.116 0.008 0.006 0.006 0.008 0.006 24 6.797 1.870 -0.047 1.726 1.756 1.762 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.801 1.863 -0.044 1.762 1.731 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.804 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.863 -0.045 1.774 1.729 1.773 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.768 1.743 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.863 -0.045 1.773 1.731 1.772 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.756 1.756 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.826 1.859 -0.045 1.758 1.762 1.774 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 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 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.833 1.857 -0.045 1.768 1.757 1.780 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 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 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 1.767 1.779 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 1.768 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 -0.051 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 1.642 -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 2.546 1.679 0.009 0.118 0.392 0.132 0.011 0.021 0.016 0.006 0.046 0.052 0.049 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 925 MB siesta: ============================== Begin CG move = 71 ============================== outcoor: Atomic coordinates (fractional): 1.00506246 0.66174278 0.37382294 1 1 Zn 0.50568196 0.66216413 0.37710082 1 2 Zn 1.02426798 0.32871859 0.37362043 1 3 Zn 0.46443000 0.32834751 0.38019411 1 4 Zn 1.00488433 0.99498002 0.37378892 1 5 Zn 0.50577168 0.99456316 0.37701071 1 6 Zn 0.68607896 0.66031664 0.38983278 2 7 O 0.18397711 0.66367359 0.38719053 2 8 O 0.66545611 0.33082164 0.38754344 2 9 O 0.20614003 0.32837349 0.38478915 2 10 O 0.68673240 1.00161275 0.38869813 2 11 O 0.18380453 0.99283267 0.38711531 2 12 O 0.23649342 0.15216515 0.35226647 1 13 Zn 0.43255491 0.15770844 0.34905468 2 14 O 0.73544970 0.82919722 0.35610097 1 15 Zn 0.92816076 0.82828950 0.34894302 2 16 O 0.23552003 0.82829187 0.35309606 1 17 Zn 0.43102297 0.82861494 0.35152536 2 18 O 0.73610956 0.50402775 0.35234169 1 19 Zn 0.93067946 0.48999229 0.35067734 2 20 O 0.23650039 0.50428791 0.35225397 1 21 Zn 0.43266125 0.49906502 0.34903296 2 22 O 0.73615182 0.16084684 0.35217153 1 23 Zn 0.93176430 0.16761855 0.35046346 2 24 O 0.49413905 0.16192011 0.28362533 1 25 Zn 0.99324545 0.82820606 0.28327059 1 26 Zn 0.49371507 0.82815133 0.28635708 1 27 Zn 0.99348919 0.49556399 0.28354288 1 28 Zn 0.49415482 0.49465803 0.28363646 1 29 Zn 0.99357014 0.16094964 0.28351609 1 30 Zn 0.18557555 0.16094628 0.28645513 2 31 O 0.68577536 0.82852484 0.28918504 2 32 O 0.18588048 0.82836542 0.28667241 2 33 O 0.68638352 0.49416579 0.28762121 2 34 O 0.18548730 0.49583445 0.28651935 2 35 O 0.68629104 0.16355467 0.28734926 2 36 O 0.24372026 0.99453246 0.25178887 1 37 Zn 0.43645197 0.99340308 0.25241559 2 38 O 0.73598822 0.66277635 0.25216207 1 39 Zn 0.93049289 0.66143756 0.25183309 2 40 O 0.24372336 0.66203310 0.25179504 1 41 Zn 0.43644714 0.66309336 0.25237657 2 42 O 0.74335951 0.32868185 0.25181408 1 43 Zn 0.93503629 0.32839877 0.25194416 2 44 O 0.24150220 0.32830262 0.25194691 1 45 Zn 0.43437647 0.32833778 0.25195569 2 46 O 0.73605074 0.99404378 0.25219648 1 47 Zn 0.93061212 0.99532128 0.25189426 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 0.68034614 0.31662785 0.44654135 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: 72 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 0.8705 D Electric field for dipole correction = -0.000000 -0.000000 -0.000420 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7466 -92230.7475 -92230.7560 0.0051 -3.5090 Dipole moment in unit cell = 0.0000 0.0000 1.1191 D Electric field for dipole correction = -0.000000 -0.000000 -0.000539 Ry/Bohr/e siesta: 2 -92230.7481 -92230.7452 -92230.7538 0.0087 -3.5166 Dipole moment in unit cell = 0.0000 0.0000 0.9085 D Electric field for dipole correction = -0.000000 -0.000000 -0.000438 Ry/Bohr/e siesta: 3 -92230.7463 -92230.7472 -92230.7557 0.0033 -3.5099 Dipole moment in unit cell = 0.0000 0.0000 0.8851 D Electric field for dipole correction = -0.000000 -0.000000 -0.000427 Ry/Bohr/e siesta: 4 -92230.7464 -92230.7471 -92230.7556 0.0025 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 0.8976 D Electric field for dipole correction = -0.000000 -0.000000 -0.000433 Ry/Bohr/e siesta: 5 -92230.7463 -92230.7468 -92230.7553 0.0011 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 0.8961 D Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e siesta: 6 -92230.7463 -92230.7465 -92230.7550 0.0006 -3.5089 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: 7 -92230.7463 -92230.7464 -92230.7549 0.0007 -3.5089 Dipole moment in unit cell = 0.0000 0.0000 0.8951 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: 8 -92230.7463 -92230.7463 -92230.7549 0.0001 -3.5091 Dipole moment in unit cell = 0.0000 0.0000 0.8954 D Electric field for dipole correction = -0.000000 -0.000000 -0.000432 Ry/Bohr/e siesta: E_KS(eV) = -92230.7464 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.739036 -4.762018 -1.691524 ---------------------------------------- Max 1.389701 Res 0.345717 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.104776 constrained Stress-tensor-Voigt (kbar): -23.50 -32.82 -15.87 -0.09 -0.32 0.97 (Free)E + p*V (eV/cell) -92185.0973 Target enthalpy (eV/cell) -92230.7549 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 0.469 0.212 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.220 0.466 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.222 3 11.263 0.492 0.216 1.977 1.983 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.183 0.231 4 11.258 0.524 0.194 1.981 1.971 1.973 1.982 1.973 0.007 0.007 0.004 0.004 0.009 0.237 0.182 0.211 5 11.227 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.220 0.466 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.178 0.223 13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.223 15 11.222 0.388 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.215 0.367 0.228 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.203 0.390 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.221 21 11.216 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.200 0.388 0.220 1.983 1.975 1.973 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.237 0.221 25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.203 0.376 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.229 27 11.203 0.373 0.224 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.206 0.378 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.203 0.375 0.223 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.192 0.380 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.230 0.225 45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 50 11.171 0.330 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 0.225 51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.168 0.324 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 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 54 11.171 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 0.225 61 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 0.228 0.229 63 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 0.227 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.191 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 0.169 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 0.191 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 0.479 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.782 1.895 -0.051 1.703 1.845 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.889 -0.048 1.706 1.841 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.786 1.855 -0.038 1.755 1.807 1.676 -0.097 -0.113 -0.088 0.006 0.004 0.008 0.006 0.005 10 6.772 1.899 -0.054 1.707 1.866 1.620 -0.085 -0.135 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.780 1.893 -0.050 1.698 1.849 1.662 -0.085 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.706 1.842 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.874 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.723 1.754 1.786 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.871 -0.050 1.734 1.740 1.791 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.796 1.871 -0.047 1.727 1.757 1.760 -0.094 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.818 1.874 -0.051 1.734 1.725 1.814 -0.096 -0.100 -0.116 0.008 0.006 0.006 0.008 0.006 24 6.797 1.870 -0.047 1.726 1.756 1.762 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 31 6.808 1.862 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.801 1.863 -0.044 1.762 1.731 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.804 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.863 -0.045 1.774 1.729 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.807 1.862 -0.044 1.768 1.743 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.863 -0.045 1.773 1.731 1.773 -0.106 -0.102 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.756 1.756 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.761 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.827 1.859 -0.045 1.758 1.762 1.774 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.758 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.833 1.857 -0.045 1.768 1.757 1.780 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 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 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 1.767 1.779 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 1.768 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 -0.051 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 1.642 -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 2.546 1.677 0.009 0.117 0.392 0.133 0.011 0.021 0.016 0.006 0.046 0.052 0.050 0.014 mulliken: Qtot = 867.000 cgvc: Finished line minimization 29. Mean atomic displacement = 0.0125 * Maximum dynamic memory allocated = 925 MB siesta: ============================== Begin CG move = 72 ============================== outcoor: Atomic coordinates (fractional): 1.00497749 0.66171971 0.37380046 1 1 Zn 0.50540814 0.66210867 0.37709260 1 2 Zn 1.02405945 0.32880804 0.37352461 1 3 Zn 0.46451133 0.32836177 0.38012123 1 4 Zn 1.00475895 0.99496723 0.37374684 1 5 Zn 0.50560710 0.99474472 0.37701952 1 6 Zn 0.68591235 0.66033567 0.38985854 2 7 O 0.18392753 0.66373058 0.38719489 2 8 O 0.66481890 0.33072853 0.38773306 2 9 O 0.20569586 0.32834833 0.38481177 2 10 O 0.68662956 1.00173801 0.38879248 2 11 O 0.18375478 0.99281848 0.38713606 2 12 O 0.23647319 0.15234548 0.35227240 1 13 Zn 0.43240818 0.15789725 0.34904523 2 14 O 0.73537638 0.82915716 0.35607622 1 15 Zn 0.92813173 0.82833372 0.34896751 2 16 O 0.23558556 0.82827243 0.35303225 1 17 Zn 0.43089735 0.82857530 0.35154779 2 18 O 0.73581395 0.50416132 0.35235625 1 19 Zn 0.93014506 0.49011040 0.35060489 2 20 O 0.23642089 0.50419625 0.35227334 1 21 Zn 0.43264854 0.49904237 0.34904647 2 22 O 0.73609265 0.16074057 0.35214349 1 23 Zn 0.93160270 0.16766905 0.35034802 2 24 O 0.49397589 0.16192086 0.28363283 1 25 Zn 0.99319932 0.82821799 0.28326452 1 26 Zn 0.49382297 0.82813237 0.28632925 1 27 Zn 0.99340518 0.49559772 0.28352436 1 28 Zn 0.49403142 0.49447471 0.28364112 1 29 Zn 0.99363791 0.16101184 0.28346299 1 30 Zn 0.18555462 0.16084325 0.28649185 2 31 O 0.68598250 0.82855038 0.28915724 2 32 O 0.18567056 0.82834607 0.28667124 2 33 O 0.68623076 0.49418713 0.28763427 2 34 O 0.18536568 0.49598269 0.28654253 2 35 O 0.68619599 0.16349415 0.28737422 2 36 O 0.24363280 0.99452543 0.25178886 1 37 Zn 0.43663667 0.99345504 0.25243907 2 38 O 0.73603044 0.66284353 0.25215328 1 39 Zn 0.93061095 0.66139271 0.25185922 2 40 O 0.24360681 0.66204653 0.25179191 1 41 Zn 0.43657226 0.66312059 0.25239505 2 42 O 0.74331811 0.32873473 0.25181530 1 43 Zn 0.93499543 0.32849408 0.25193103 2 44 O 0.24099615 0.32821430 0.25197640 1 45 Zn 0.43397810 0.32839344 0.25197588 2 46 O 0.73603114 0.99402554 0.25218709 1 47 Zn 0.93077986 0.99527373 0.25188642 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 0.68556465 0.31341290 0.44643309 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: 73 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 0.9195 D Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7550 -92230.7422 -92230.7508 0.0313 -3.5062 Dipole moment in unit cell = 0.0000 0.0000 0.9783 D Electric field for dipole correction = -0.000000 -0.000000 -0.000472 Ry/Bohr/e siesta: 2 -92230.7658 -92230.7430 -92230.7514 0.0365 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 0.9402 D Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e siesta: 3 -92230.7511 -92230.7454 -92230.7539 0.0167 -3.5064 Dipole moment in unit cell = 0.0000 0.0000 0.9080 D Electric field for dipole correction = -0.000000 -0.000000 -0.000438 Ry/Bohr/e siesta: 4 -92230.7514 -92230.7460 -92230.7545 0.0129 -3.5060 Dipole moment in unit cell = 0.0000 0.0000 0.8357 D Electric field for dipole correction = -0.000000 -0.000000 -0.000403 Ry/Bohr/e siesta: 5 -92230.7512 -92230.7471 -92230.7556 0.0095 -3.5054 Dipole moment in unit cell = 0.0000 0.0000 0.9284 D Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e siesta: 6 -92230.7508 -92230.7486 -92230.7571 0.0031 -3.5104 Dipole moment in unit cell = 0.0000 0.0000 0.9129 D Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e siesta: 7 -92230.7508 -92230.7487 -92230.7571 0.0036 -3.5098 Dipole moment in unit cell = 0.0000 0.0000 0.8991 D Electric field for dipole correction = -0.000000 -0.000000 -0.000433 Ry/Bohr/e siesta: 8 -92230.7505 -92230.7495 -92230.7580 0.0007 -3.5067 Dipole moment in unit cell = 0.0000 0.0000 0.9029 D Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e siesta: 9 -92230.7505 -92230.7495 -92230.7580 0.0005 -3.5068 Dipole moment in unit cell = 0.0000 0.0000 0.9055 D Electric field for dipole correction = -0.000000 -0.000000 -0.000436 Ry/Bohr/e siesta: E_KS(eV) = -92230.7499 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.946539 -4.749608 -1.612022 ---------------------------------------- Max 1.389576 Res 0.345763 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.108756 constrained Stress-tensor-Voigt (kbar): -23.39 -32.85 -15.91 -0.09 -0.34 0.92 (Free)E + p*V (eV/cell) -92185.1241 Target enthalpy (eV/cell) -92230.7584 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 0.470 0.212 1.978 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.219 0.466 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.222 3 11.265 0.492 0.217 1.977 1.983 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.184 0.231 4 11.250 0.520 0.193 1.981 1.971 1.973 1.982 1.973 0.007 0.006 0.004 0.004 0.009 0.237 0.178 0.212 5 11.228 0.471 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.220 0.467 0.212 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.223 13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 15 11.223 0.389 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.216 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.204 0.391 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.006 0.007 0.006 0.006 0.220 0.238 0.221 21 11.216 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.202 0.388 0.221 1.983 1.975 1.973 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.238 0.221 25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.202 0.375 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.204 0.374 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.203 0.374 0.223 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 37 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.394 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.192 0.381 0.214 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.230 0.225 45 11.196 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.228 0.225 50 11.171 0.330 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 0.225 51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.168 0.324 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 53 11.171 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 54 11.171 0.330 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 0.225 61 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 0.228 0.229 63 11.154 0.308 0.252 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 65 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 0.228 0.229 67 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 0.230 69 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 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.339 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 0.338 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 11.209 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 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 0.191 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 6.781 1.895 -0.051 1.702 1.846 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.777 1.889 -0.048 1.706 1.841 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.786 1.855 -0.038 1.756 1.806 1.676 -0.097 -0.113 -0.087 0.006 0.004 0.008 0.006 0.005 10 6.772 1.898 -0.054 1.707 1.866 1.621 -0.085 -0.136 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.779 1.894 -0.050 1.697 1.847 1.661 -0.085 -0.137 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.777 1.889 -0.048 1.706 1.842 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.874 -0.051 1.734 1.725 1.814 -0.097 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.723 1.755 1.786 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.871 -0.050 1.733 1.740 1.791 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.796 1.870 -0.047 1.727 1.757 1.759 -0.094 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.818 1.874 -0.051 1.733 1.726 1.814 -0.096 -0.100 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.797 1.870 -0.047 1.726 1.756 1.761 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.808 1.863 -0.044 1.767 1.743 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.801 1.863 -0.044 1.762 1.731 1.764 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.804 1.861 -0.043 1.766 1.742 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.813 1.863 -0.045 1.774 1.728 1.773 -0.106 -0.102 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.807 1.863 -0.044 1.768 1.743 1.757 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.814 1.863 -0.045 1.773 1.730 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.760 1.755 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.859 -0.045 1.762 1.762 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.826 1.859 -0.045 1.757 1.762 1.774 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.857 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.833 1.857 -0.045 1.768 1.756 1.780 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 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 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 1.767 1.779 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 1.768 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 -0.051 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 1.813 -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 1.814 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.546 1.682 0.009 0.119 0.391 0.130 0.012 0.021 0.015 0.006 0.046 0.052 0.048 0.015 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 927 MB siesta: ============================== Begin CG move = 73 ============================== outcoor: Atomic coordinates (fractional): 1.00484153 0.66168279 0.37376448 1 1 Zn 0.50497003 0.66201994 0.37707944 1 2 Zn 1.02372578 0.32895116 0.37337130 1 3 Zn 0.46464145 0.32838459 0.38000464 1 4 Zn 1.00455835 0.99494675 0.37367950 1 5 Zn 0.50534378 0.99503521 0.37703360 1 6 Zn 0.68564578 0.66036613 0.38989976 2 7 O 0.18384821 0.66382176 0.38720187 2 8 O 0.66379937 0.33057956 0.38803643 2 9 O 0.20498518 0.32830807 0.38484795 2 10 O 0.68646501 1.00193841 0.38894346 2 11 O 0.18367517 0.99279578 0.38716928 2 12 O 0.23644081 0.15263400 0.35228190 1 13 Zn 0.43217341 0.15819933 0.34903011 2 14 O 0.73525905 0.82909306 0.35603662 1 15 Zn 0.92808528 0.82840447 0.34900669 2 16 O 0.23569040 0.82824132 0.35293015 1 17 Zn 0.43069635 0.82851188 0.35158367 2 18 O 0.73534097 0.50437503 0.35237954 1 19 Zn 0.92929002 0.49029938 0.35048897 2 20 O 0.23629369 0.50404959 0.35230432 1 21 Zn 0.43262820 0.49900613 0.34906808 2 22 O 0.73599798 0.16057054 0.35209863 1 23 Zn 0.93134415 0.16774985 0.35016333 2 24 O 0.49371484 0.16192207 0.28364481 1 25 Zn 0.99312551 0.82823709 0.28325480 1 26 Zn 0.49399561 0.82810205 0.28628472 1 27 Zn 0.99327078 0.49565170 0.28349471 1 28 Zn 0.49383398 0.49418140 0.28364858 1 29 Zn 0.99374634 0.16111137 0.28337803 1 30 Zn 0.18552114 0.16067841 0.28655061 2 31 O 0.68631394 0.82859126 0.28911276 2 32 O 0.18533469 0.82831511 0.28666937 2 33 O 0.68598634 0.49422126 0.28765517 2 34 O 0.18517109 0.49621988 0.28657962 2 35 O 0.68604390 0.16339731 0.28741415 2 36 O 0.24349285 0.99451417 0.25178886 1 37 Zn 0.43693220 0.99353816 0.25247664 2 38 O 0.73609799 0.66295100 0.25213921 1 39 Zn 0.93079986 0.66132093 0.25190102 2 40 O 0.24342034 0.66206801 0.25178689 1 41 Zn 0.43677245 0.66316415 0.25242460 2 42 O 0.74325187 0.32881934 0.25181725 1 43 Zn 0.93493004 0.32864658 0.25191003 2 44 O 0.24018646 0.32807300 0.25202359 1 45 Zn 0.43334070 0.32848250 0.25200818 2 46 O 0.73599979 0.99399634 0.25217206 1 47 Zn 0.93104824 0.99519765 0.25187387 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 0.69391425 0.30826899 0.44625987 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: 74 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 0.9767 D Electric field for dipole correction = -0.000000 -0.000000 -0.000471 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7654 -92230.7164 -92230.7248 0.0439 -3.5056 Dipole moment in unit cell = 0.0000 0.0000 0.5294 D Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e siesta: 2 -92230.7951 -92230.7369 -92230.7453 0.0620 -3.4887 Dipole moment in unit cell = 0.0000 0.0000 0.7944 D Electric field for dipole correction = -0.000000 -0.000000 -0.000383 Ry/Bohr/e siesta: 3 -92230.7565 -92230.7328 -92230.7414 0.0141 -3.4970 Dipole moment in unit cell = 0.0000 0.0000 0.8623 D Electric field for dipole correction = -0.000000 -0.000000 -0.000416 Ry/Bohr/e siesta: 4 -92230.7560 -92230.7350 -92230.7435 0.0114 -3.5000 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: 5 -92230.7559 -92230.7386 -92230.7470 0.0088 -3.5056 Dipole moment in unit cell = 0.0000 0.0000 0.9708 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: 6 -92230.7549 -92230.7468 -92230.7552 0.0042 -3.5093 Dipole moment in unit cell = 0.0000 0.0000 0.9217 D Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e siesta: 7 -92230.7550 -92230.7481 -92230.7565 0.0054 -3.5075 Dipole moment in unit cell = 0.0000 0.0000 0.8906 D Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e siesta: 8 -92230.7546 -92230.7513 -92230.7597 0.0021 -3.5035 Dipole moment in unit cell = 0.0000 0.0000 0.9185 D Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e siesta: 9 -92230.7544 -92230.7519 -92230.7603 0.0008 -3.5038 Dipole moment in unit cell = 0.0000 0.0000 0.9227 D Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e siesta: 10 -92230.7544 -92230.7531 -92230.7615 0.0003 -3.5043 Dipole moment in unit cell = 0.0000 0.0000 0.9207 D Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e siesta: E_KS(eV) = -92230.7532 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.122172 -4.763175 -1.499435 ---------------------------------------- Max 1.389261 Res 0.346665 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.136632 constrained Stress-tensor-Voigt (kbar): -23.31 -32.87 -15.90 -0.11 -0.37 0.84 (Free)E + p*V (eV/cell) -92185.1708 Target enthalpy (eV/cell) -92230.7616 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 0.471 0.212 1.978 1.982 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.218 0.466 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.222 3 11.267 0.491 0.218 1.977 1.983 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.185 0.232 4 11.239 0.512 0.193 1.981 1.972 1.974 1.983 1.973 0.007 0.006 0.003 0.004 0.009 0.237 0.173 0.213 5 11.229 0.473 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.221 0.469 0.211 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.223 13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 15 11.224 0.391 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.216 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.204 0.391 0.220 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.008 0.006 0.006 0.220 0.238 0.221 21 11.218 0.348 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.204 0.388 0.223 1.983 1.975 1.973 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.238 0.222 25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.201 0.373 0.223 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.204 0.375 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.375 0.224 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 30 11.203 0.373 0.224 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 37 11.202 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.201 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.193 0.382 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.230 0.225 45 11.197 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.201 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.228 0.225 50 11.171 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 0.225 51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.169 0.324 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 53 11.172 0.329 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.171 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 0.229 0.225 61 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.339 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 0.338 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 0.480 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 0.169 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 0.479 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 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 6.781 1.895 -0.051 1.701 1.846 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.776 1.889 -0.048 1.706 1.841 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.784 1.854 -0.037 1.757 1.801 1.676 -0.098 -0.111 -0.086 0.006 0.004 0.008 0.006 0.005 10 6.773 1.898 -0.054 1.707 1.865 1.622 -0.085 -0.136 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.776 1.895 -0.050 1.697 1.843 1.661 -0.085 -0.135 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.776 1.889 -0.048 1.705 1.842 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.819 1.874 -0.052 1.734 1.725 1.815 -0.097 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.723 1.755 1.786 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.733 1.741 1.791 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.795 1.870 -0.047 1.727 1.757 1.757 -0.094 -0.105 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.820 1.874 -0.052 1.733 1.726 1.815 -0.096 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 24 6.796 1.870 -0.047 1.726 1.756 1.760 -0.094 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.767 1.744 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.801 1.864 -0.044 1.762 1.731 1.765 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.804 1.861 -0.043 1.767 1.743 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.807 1.863 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.813 1.863 -0.045 1.773 1.729 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.819 1.858 -0.043 1.756 1.757 1.771 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.821 1.860 -0.044 1.760 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.825 1.859 -0.045 1.757 1.761 1.774 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.755 1.757 1.771 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.833 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 6.843 1.859 -0.048 1.768 1.781 1.772 -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 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 2.550 1.692 0.009 0.121 0.387 0.128 0.012 0.020 0.014 0.007 0.046 0.052 0.046 0.016 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 927 MB siesta: ============================== Begin CG move = 74 ============================== outcoor: Atomic coordinates (fractional): 1.00468496 0.66164028 0.37372304 1 1 Zn 0.50446551 0.66191775 0.37706429 1 2 Zn 1.02334154 0.32911598 0.37319475 1 3 Zn 0.46479130 0.32841086 0.37987037 1 4 Zn 1.00432733 0.99492317 0.37360196 1 5 Zn 0.50504054 0.99536973 0.37704982 1 6 Zn 0.68533880 0.66040121 0.38994722 2 7 O 0.18375687 0.66392676 0.38720990 2 8 O 0.66262527 0.33040800 0.38838580 2 9 O 0.20416676 0.32826171 0.38488961 2 10 O 0.68627552 1.00216920 0.38911732 2 11 O 0.18358349 0.99276964 0.38720753 2 12 O 0.23640353 0.15296626 0.35229283 1 13 Zn 0.43190305 0.15854722 0.34901269 2 14 O 0.73512393 0.82901924 0.35599102 1 15 Zn 0.92803179 0.82848595 0.34905181 2 16 O 0.23581113 0.82820550 0.35281258 1 17 Zn 0.43046489 0.82843884 0.35162499 2 18 O 0.73479629 0.50462114 0.35240636 1 19 Zn 0.92830536 0.49051700 0.35035547 2 20 O 0.23614721 0.50388070 0.35234001 1 21 Zn 0.43260479 0.49896439 0.34909297 2 22 O 0.73588895 0.16037472 0.35204696 1 23 Zn 0.93104640 0.16784290 0.34995064 2 24 O 0.49341420 0.16192346 0.28365862 1 25 Zn 0.99304052 0.82825908 0.28324362 1 26 Zn 0.49419442 0.82806712 0.28623344 1 27 Zn 0.99311599 0.49571386 0.28346058 1 28 Zn 0.49360661 0.49384363 0.28365717 1 29 Zn 0.99387120 0.16122599 0.28328019 1 30 Zn 0.18548258 0.16048857 0.28661827 2 31 O 0.68669561 0.82863832 0.28906154 2 32 O 0.18494790 0.82827945 0.28666722 2 33 O 0.68570486 0.49426058 0.28767924 2 34 O 0.18494700 0.49649303 0.28662233 2 35 O 0.68586876 0.16328579 0.28746014 2 36 O 0.24333169 0.99450120 0.25178885 1 37 Zn 0.43727252 0.99363388 0.25251989 2 38 O 0.73617578 0.66307477 0.25212302 1 39 Zn 0.93101741 0.66123828 0.25194916 2 40 O 0.24320560 0.66209274 0.25178112 1 41 Zn 0.43700299 0.66321433 0.25245864 2 42 O 0.74317560 0.32891678 0.25181949 1 43 Zn 0.93485475 0.32882220 0.25188585 2 44 O 0.23925403 0.32791028 0.25207793 1 45 Zn 0.43260667 0.32858506 0.25204539 2 46 O 0.73596369 0.99396272 0.25215475 1 47 Zn 0.93135730 0.99511004 0.25185942 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 0.70352963 0.30234527 0.44606040 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: 75 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 0.9938 D Electric field for dipole correction = -0.000000 -0.000000 -0.000479 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7672 -92230.6811 -92230.6895 0.0493 -3.5057 Dipole moment in unit cell = 0.0000 0.0000 0.3610 D Electric field for dipole correction = -0.000000 -0.000000 -0.000174 Ry/Bohr/e siesta: 2 -92230.8110 -92230.7306 -92230.7389 0.0687 -3.4801 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: 3 -92230.7556 -92230.7092 -92230.7178 0.0191 -3.4932 Dipole moment in unit cell = 0.0000 0.0000 0.8308 D Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e siesta: 4 -92230.7552 -92230.7150 -92230.7234 0.0144 -3.4946 Dipole moment in unit cell = 0.0000 0.0000 1.0023 D Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e siesta: 5 -92230.7551 -92230.7237 -92230.7322 0.0098 -3.5012 Dipole moment in unit cell = 0.0000 0.0000 1.0143 D Electric field for dipole correction = -0.000000 -0.000000 -0.000489 Ry/Bohr/e siesta: 6 -92230.7539 -92230.7331 -92230.7415 0.0060 -3.5048 Dipole moment in unit cell = 0.0000 0.0000 0.9451 D Electric field for dipole correction = -0.000000 -0.000000 -0.000456 Ry/Bohr/e siesta: 7 -92230.7541 -92230.7429 -92230.7513 0.0054 -3.5041 Dipole moment in unit cell = 0.0000 0.0000 0.8943 D Electric field for dipole correction = -0.000000 -0.000000 -0.000431 Ry/Bohr/e siesta: 8 -92230.7537 -92230.7472 -92230.7556 0.0023 -3.5004 Dipole moment in unit cell = 0.0000 0.0000 0.9372 D Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e siesta: 9 -92230.7534 -92230.7499 -92230.7583 0.0010 -3.5004 Dipole moment in unit cell = 0.0000 0.0000 0.9384 D Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e siesta: 10 -92230.7534 -92230.7518 -92230.7602 0.0005 -3.5011 Dipole moment in unit cell = 0.0000 0.0000 0.9394 D Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e siesta: E_KS(eV) = -92230.7520 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.287556 -4.782006 -1.320504 ---------------------------------------- Max 1.388944 Res 0.349548 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.313879 constrained Stress-tensor-Voigt (kbar): -23.18 -32.90 -15.78 -0.13 -0.43 0.77 (Free)E + p*V (eV/cell) -92185.3042 Target enthalpy (eV/cell) -92230.7604 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 11.230 0.473 0.211 1.978 1.982 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.217 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.234 0.177 0.222 3 11.270 0.490 0.220 1.977 1.983 1.971 1.976 1.970 0.008 0.003 0.002 0.003 0.008 0.238 0.186 0.233 4 11.226 0.501 0.194 1.981 1.972 1.974 1.983 1.973 0.007 0.006 0.003 0.003 0.009 0.236 0.168 0.214 5 11.230 0.474 0.210 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.222 0.472 0.210 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.223 13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 15 11.226 0.393 0.216 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.223 17 11.216 0.368 0.228 1.983 1.973 1.977 1.981 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.205 0.392 0.220 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.220 0.238 0.221 21 11.219 0.349 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.207 0.388 0.224 1.983 1.975 1.972 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.220 0.238 0.222 25 11.189 0.365 0.228 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.226 26 11.199 0.371 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.205 0.377 0.222 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.228 0.230 28 11.204 0.373 0.225 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.226 30 11.203 0.372 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 37 11.203 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 41 11.202 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 43 11.193 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.225 45 11.197 0.387 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.228 0.225 50 11.171 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 0.225 51 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 0.234 0.228 0.225 52 11.169 0.324 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 53 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.171 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 0.229 0.225 61 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 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 0.230 69 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 0.229 0.228 0.229 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 0.230 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 11.193 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 0.244 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 0.339 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 0.338 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 0.480 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 0.169 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 0.480 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 11.209 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 6.780 1.895 -0.050 1.700 1.846 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.775 1.889 -0.048 1.705 1.841 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.777 1.852 -0.035 1.757 1.791 1.676 -0.098 -0.108 -0.085 0.006 0.004 0.007 0.006 0.005 10 6.773 1.898 -0.054 1.707 1.865 1.622 -0.085 -0.136 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.773 1.895 -0.050 1.696 1.839 1.660 -0.085 -0.134 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.775 1.889 -0.048 1.705 1.841 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.821 1.874 -0.052 1.735 1.726 1.815 -0.097 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.722 1.756 1.786 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.732 1.741 1.790 -0.096 -0.101 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.795 1.870 -0.047 1.728 1.758 1.755 -0.094 -0.105 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.821 1.874 -0.052 1.733 1.727 1.817 -0.096 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.796 1.870 -0.047 1.727 1.756 1.759 -0.094 -0.105 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.810 1.863 -0.045 1.767 1.744 1.760 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.801 1.864 -0.044 1.762 1.731 1.766 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.767 1.743 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.807 1.863 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.812 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.758 1.755 1.773 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.819 1.858 -0.043 1.756 1.757 1.771 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.820 1.860 -0.044 1.759 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.824 1.859 -0.044 1.756 1.761 1.773 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.755 1.757 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.833 1.857 -0.045 1.768 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 6.843 1.859 -0.048 1.768 1.781 1.772 -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 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 2.560 1.704 0.008 0.124 0.381 0.130 0.012 0.020 0.013 0.008 0.045 0.052 0.045 0.017 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 928 MB siesta: ============================== Begin CG move = 75 ============================== outcoor: Atomic coordinates (fractional): 1.00480120 0.66167184 0.37375380 1 1 Zn 0.50484009 0.66199362 0.37707554 1 2 Zn 1.02362682 0.32899361 0.37332583 1 3 Zn 0.46468005 0.32839135 0.37997006 1 4 Zn 1.00449885 0.99494068 0.37365953 1 5 Zn 0.50526568 0.99512136 0.37703778 1 6 Zn 0.68556672 0.66037517 0.38991198 2 7 O 0.18382468 0.66384880 0.38720394 2 8 O 0.66349698 0.33053537 0.38812641 2 9 O 0.20477439 0.32829613 0.38485868 2 10 O 0.68641621 1.00199785 0.38898824 2 11 O 0.18365155 0.99278905 0.38717913 2 12 O 0.23643121 0.15271957 0.35228471 1 13 Zn 0.43210378 0.15828893 0.34902562 2 14 O 0.73522425 0.82907405 0.35602488 1 15 Zn 0.92807150 0.82842546 0.34901831 2 16 O 0.23572149 0.82823209 0.35289987 1 17 Zn 0.43063674 0.82849307 0.35159431 2 18 O 0.73520069 0.50443841 0.35238645 1 19 Zn 0.92903642 0.49035543 0.35045459 2 20 O 0.23625596 0.50400609 0.35231351 1 21 Zn 0.43262217 0.49899538 0.34907449 2 22 O 0.73596990 0.16052010 0.35208532 1 23 Zn 0.93126746 0.16777382 0.35010855 2 24 O 0.49363741 0.16192243 0.28364837 1 25 Zn 0.99310362 0.82824275 0.28325192 1 26 Zn 0.49404681 0.82809305 0.28627151 1 27 Zn 0.99323091 0.49566771 0.28348592 1 28 Zn 0.49377542 0.49409441 0.28365079 1 29 Zn 0.99377850 0.16114089 0.28335283 1 30 Zn 0.18551121 0.16062951 0.28656804 2 31 O 0.68641224 0.82860338 0.28909957 2 32 O 0.18523507 0.82830592 0.28666882 2 33 O 0.68591384 0.49423139 0.28766137 2 34 O 0.18511338 0.49629023 0.28659062 2 35 O 0.68599879 0.16336859 0.28742600 2 36 O 0.24345134 0.99451083 0.25178885 1 37 Zn 0.43701985 0.99356281 0.25248778 2 38 O 0.73611802 0.66298288 0.25213504 1 39 Zn 0.93085589 0.66129965 0.25191342 2 40 O 0.24336503 0.66207438 0.25178541 1 41 Zn 0.43683183 0.66317708 0.25243337 2 42 O 0.74323223 0.32884444 0.25181782 1 43 Zn 0.93491065 0.32869182 0.25190380 2 44 O 0.23994631 0.32803109 0.25203758 1 45 Zn 0.43315165 0.32850891 0.25201777 2 46 O 0.73599049 0.99398768 0.25216760 1 47 Zn 0.93112784 0.99517509 0.25187015 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 0.69639071 0.30674332 0.44620850 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: 76 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 1.1299 D Electric field for dipole correction = -0.000000 -0.000000 -0.000545 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7639 -92230.7744 -92230.7828 0.0358 -3.5052 Dipole moment in unit cell = -0.0000 -0.0000 -1.1044 D Electric field for dipole correction = 0.000000 0.000000 0.000532 Ry/Bohr/e siesta: 2 -92230.9528 -92230.7230 -92230.7314 0.0847 -3.5661 Dipole moment in unit cell = 0.0000 0.0000 0.8107 D Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e siesta: 3 -92230.7582 -92230.7723 -92230.7810 0.0254 -3.4977 Dipole moment in unit cell = 0.0000 0.0000 0.8272 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: 4 -92230.7579 -92230.7721 -92230.7806 0.0248 -3.4983 Dipole moment in unit cell = 0.0000 0.0000 0.9299 D Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e siesta: 5 -92230.7564 -92230.7607 -92230.7691 0.0091 -3.5085 Dipole moment in unit cell = 0.0000 0.0000 1.0463 D Electric field for dipole correction = -0.000000 -0.000000 -0.000504 Ry/Bohr/e siesta: 6 -92230.7559 -92230.7585 -92230.7669 0.0082 -3.5099 Dipole moment in unit cell = 0.0000 0.0000 0.9364 D Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e siesta: 7 -92230.7552 -92230.7548 -92230.7631 0.0054 -3.5010 Dipole moment in unit cell = 0.0000 0.0000 0.9032 D Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e siesta: 8 -92230.7553 -92230.7545 -92230.7629 0.0058 -3.5003 Dipole moment in unit cell = 0.0000 0.0000 0.9342 D Electric field for dipole correction = -0.000000 -0.000000 -0.000450 Ry/Bohr/e siesta: 9 -92230.7548 -92230.7534 -92230.7618 0.0008 -3.5040 Dipole moment in unit cell = 0.0000 0.0000 0.9283 D Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e siesta: 10 -92230.7548 -92230.7534 -92230.7618 0.0007 -3.5038 Dipole moment in unit cell = 0.0000 0.0000 0.9254 D Electric field for dipole correction = -0.000000 -0.000000 -0.000446 Ry/Bohr/e siesta: 11 -92230.7548 -92230.7538 -92230.7622 0.0002 -3.5034 Dipole moment in unit cell = 0.0000 0.0000 0.9271 D Electric field for dipole correction = -0.000000 -0.000000 -0.000447 Ry/Bohr/e siesta: E_KS(eV) = -92230.7540 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.193162 -4.766637 -1.453914 ---------------------------------------- Max 1.389264 Res 0.347221 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.163100 constrained Stress-tensor-Voigt (kbar): -23.26 -32.88 -15.88 -0.12 -0.38 0.81 (Free)E + p*V (eV/cell) -92185.2124 Target enthalpy (eV/cell) -92230.7624 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 0.472 0.212 1.978 1.982 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.218 0.466 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.235 0.177 0.222 3 11.268 0.491 0.219 1.977 1.983 1.971 1.977 1.970 0.007 0.003 0.002 0.003 0.008 0.238 0.185 0.232 4 11.235 0.509 0.194 1.981 1.972 1.974 1.983 1.973 0.007 0.006 0.003 0.004 0.009 0.237 0.172 0.213 5 11.229 0.473 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.221 0.470 0.211 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.223 13 11.215 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 15 11.225 0.391 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.216 0.368 0.228 1.983 1.973 1.977 1.981 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.205 0.391 0.220 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.008 0.006 0.006 0.220 0.238 0.221 21 11.218 0.348 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.205 0.388 0.223 1.983 1.975 1.972 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.220 0.238 0.222 25 11.189 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.224 0.226 26 11.200 0.372 0.223 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.205 0.375 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.374 0.224 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 29 11.190 0.366 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.226 30 11.203 0.373 0.224 1.980 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 37 11.202 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.201 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.193 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.225 45 11.197 0.386 0.212 1.982 1.975 1.976 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.201 0.395 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.228 0.225 50 11.171 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 0.225 51 11.171 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.169 0.324 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 53 11.172 0.330 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 54 11.171 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 0.229 0.225 61 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 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 0.230 69 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 0.229 0.228 0.229 71 11.153 0.307 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 0.230 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 0.338 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 11.193 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 0.244 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 0.339 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 0.338 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 0.480 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 0.169 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 0.480 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 11.209 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 6.780 1.895 -0.050 1.701 1.846 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.776 1.889 -0.048 1.705 1.841 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.783 1.854 -0.037 1.757 1.799 1.675 -0.098 -0.111 -0.086 0.006 0.004 0.008 0.006 0.005 10 6.773 1.898 -0.054 1.707 1.865 1.622 -0.085 -0.136 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.775 1.895 -0.050 1.697 1.842 1.660 -0.085 -0.135 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.775 1.889 -0.048 1.705 1.841 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.820 1.874 -0.052 1.734 1.726 1.815 -0.097 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.723 1.755 1.786 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.733 1.741 1.790 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.795 1.870 -0.047 1.727 1.758 1.757 -0.094 -0.105 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.820 1.874 -0.052 1.733 1.727 1.816 -0.096 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.796 1.870 -0.047 1.727 1.756 1.760 -0.094 -0.105 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.767 1.744 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.801 1.864 -0.044 1.762 1.731 1.765 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.767 1.743 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.807 1.863 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.813 1.863 -0.045 1.773 1.729 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.819 1.858 -0.043 1.756 1.757 1.771 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.821 1.860 -0.044 1.759 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.825 1.859 -0.044 1.757 1.761 1.773 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.755 1.757 1.771 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.832 1.858 -0.045 1.769 1.755 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.833 1.857 -0.045 1.768 1.756 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 6.843 1.859 -0.048 1.768 1.781 1.772 -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 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.552 1.694 0.009 0.122 0.386 0.128 0.012 0.020 0.014 0.007 0.046 0.052 0.046 0.016 mulliken: Qtot = 867.000 cgvc: Finished line minimization 30. Mean atomic displacement = 0.0230 * Maximum dynamic memory allocated = 929 MB siesta: ============================== Begin CG move = 76 ============================== outcoor: Atomic coordinates (fractional): 1.00476240 0.66155207 0.37372063 1 1 Zn 0.50474972 0.66197784 0.37708823 1 2 Zn 1.02344761 0.32912947 0.37321371 1 3 Zn 0.46491799 0.32848777 0.37982841 1 4 Zn 1.00454983 0.99506334 0.37360925 1 5 Zn 0.50515781 0.99517882 0.37703369 1 6 Zn 0.68523165 0.66054357 0.38992475 2 7 O 0.18373204 0.66385853 0.38718054 2 8 O 0.66256023 0.33030347 0.38855638 2 9 O 0.20434735 0.32829695 0.38490882 2 10 O 0.68622736 1.00226003 0.38916860 2 11 O 0.18352813 0.99286994 0.38716591 2 12 O 0.23626902 0.15281131 0.35232656 1 13 Zn 0.43189415 0.15839755 0.34901032 2 14 O 0.73517015 0.82904850 0.35607653 1 15 Zn 0.92799300 0.82844783 0.34905522 2 16 O 0.23562334 0.82822809 0.35285107 1 17 Zn 0.43062333 0.82853528 0.35162487 2 18 O 0.73483202 0.50446558 0.35244340 1 19 Zn 0.92826505 0.49049503 0.35034504 2 20 O 0.23616495 0.50394017 0.35234802 1 21 Zn 0.43250640 0.49906038 0.34910005 2 22 O 0.73592101 0.16040251 0.35202914 1 23 Zn 0.93090642 0.16787303 0.34992315 2 24 O 0.49348409 0.16208308 0.28363960 1 25 Zn 0.99296624 0.82825152 0.28323829 1 26 Zn 0.49418813 0.82810126 0.28625779 1 27 Zn 0.99307909 0.49573006 0.28349557 1 28 Zn 0.49360562 0.49394081 0.28363617 1 29 Zn 0.99375777 0.16117167 0.28327247 1 30 Zn 0.18549488 0.16044531 0.28663172 2 31 O 0.68659879 0.82864571 0.28908998 2 32 O 0.18504578 0.82830696 0.28667418 2 33 O 0.68571638 0.49421988 0.28766625 2 34 O 0.18492898 0.49646460 0.28663417 2 35 O 0.68586285 0.16336583 0.28744841 2 36 O 0.24349597 0.99444165 0.25177929 1 37 Zn 0.43716269 0.99360062 0.25250030 2 38 O 0.73617919 0.66295680 0.25210984 1 39 Zn 0.93099825 0.66129178 0.25195755 2 40 O 0.24337423 0.66211619 0.25177195 1 41 Zn 0.43691624 0.66317329 0.25246332 2 42 O 0.74318910 0.32883976 0.25181780 1 43 Zn 0.93491048 0.32877560 0.25189346 2 44 O 0.23879394 0.32804191 0.25204953 1 45 Zn 0.43250429 0.32849340 0.25202334 2 46 O 0.73605275 0.99405823 0.25213928 1 47 Zn 0.93130311 0.99514781 0.25187325 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 0.70600610 0.30073336 0.44587761 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: 77 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 0.9345 D Electric field for dipole correction = -0.000000 -0.000000 -0.000450 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7784 -92230.6956 -92230.7040 0.0493 -3.5037 Dipole moment in unit cell = 0.0000 0.0000 0.9761 D Electric field for dipole correction = -0.000000 -0.000000 -0.000470 Ry/Bohr/e siesta: 2 -92230.8115 -92230.7415 -92230.7498 0.0676 -3.4875 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: 3 -92230.7670 -92230.7264 -92230.7349 0.0141 -3.4951 Dipole moment in unit cell = 0.0000 0.0000 0.9512 D Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e siesta: 4 -92230.7667 -92230.7298 -92230.7382 0.0121 -3.4959 Dipole moment in unit cell = 0.0000 0.0000 0.9398 D Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e siesta: 5 -92230.7658 -92230.7490 -92230.7574 0.0080 -3.5029 Dipole moment in unit cell = 0.0000 0.0000 0.9588 D Electric field for dipole correction = -0.000000 -0.000000 -0.000462 Ry/Bohr/e siesta: 6 -92230.7649 -92230.7590 -92230.7674 0.0022 -3.5004 Dipole moment in unit cell = 0.0000 0.0000 0.9591 D Electric field for dipole correction = -0.000000 -0.000000 -0.000462 Ry/Bohr/e siesta: 7 -92230.7649 -92230.7599 -92230.7683 0.0016 -3.5000 Dipole moment in unit cell = 0.0000 0.0000 0.9319 D Electric field for dipole correction = -0.000000 -0.000000 -0.000449 Ry/Bohr/e siesta: 8 -92230.7648 -92230.7615 -92230.7699 0.0009 -3.4994 Dipole moment in unit cell = 0.0000 0.0000 0.9405 D Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e siesta: 9 -92230.7647 -92230.7629 -92230.7713 0.0006 -3.5000 Dipole moment in unit cell = 0.0000 0.0000 0.9459 D Electric field for dipole correction = -0.000000 -0.000000 -0.000456 Ry/Bohr/e siesta: 10 -92230.7647 -92230.7631 -92230.7715 0.0005 -3.5002 Dipole moment in unit cell = 0.0000 0.0000 0.9448 D Electric field for dipole correction = -0.000000 -0.000000 -0.000455 Ry/Bohr/e siesta: E_KS(eV) = -92230.7639 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.149690 -4.821846 -1.325884 ---------------------------------------- Max 1.388882 Res 0.347980 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.300039 constrained Stress-tensor-Voigt (kbar): -23.30 -32.80 -15.75 -0.12 -0.35 0.76 (Free)E + p*V (eV/cell) -92185.3255 Target enthalpy (eV/cell) -92230.7723 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 11.230 0.473 0.211 1.978 1.982 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.217 0.465 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.234 0.177 0.222 3 11.271 0.491 0.220 1.977 1.983 1.971 1.976 1.970 0.008 0.003 0.002 0.004 0.008 0.238 0.186 0.233 4 11.224 0.500 0.194 1.981 1.972 1.975 1.983 1.973 0.007 0.006 0.003 0.003 0.009 0.236 0.167 0.214 5 11.231 0.474 0.211 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.221 0.471 0.211 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.222 13 11.215 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.223 15 11.226 0.393 0.216 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.241 0.223 17 11.216 0.368 0.228 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.205 0.392 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.220 0.238 0.221 21 11.218 0.348 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.207 0.388 0.225 1.983 1.975 1.972 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.220 0.238 0.222 25 11.190 0.365 0.228 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.225 26 11.200 0.371 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.205 0.376 0.222 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.204 0.373 0.225 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 29 11.191 0.367 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.226 30 11.203 0.372 0.225 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 37 11.202 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.202 0.396 0.207 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 41 11.202 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 43 11.193 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.225 45 11.197 0.387 0.212 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.228 0.225 50 11.171 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 0.225 51 11.172 0.330 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.169 0.324 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 53 11.173 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.171 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 0.229 0.225 61 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 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 0.230 69 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 0.228 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 0.230 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 11.193 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 0.244 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 0.339 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 0.338 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 0.480 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 0.169 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 0.480 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 11.209 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 6.781 1.894 -0.050 1.700 1.847 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.778 1.852 -0.035 1.757 1.791 1.676 -0.098 -0.108 -0.085 0.006 0.004 0.007 0.006 0.005 10 6.773 1.898 -0.054 1.707 1.865 1.622 -0.085 -0.136 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.773 1.895 -0.050 1.696 1.838 1.660 -0.085 -0.133 -0.079 0.007 0.006 0.006 0.006 0.005 12 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.820 1.874 -0.052 1.734 1.726 1.815 -0.097 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.756 1.786 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.732 1.741 1.790 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.795 1.870 -0.047 1.728 1.758 1.755 -0.094 -0.105 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.821 1.874 -0.052 1.733 1.728 1.816 -0.096 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.795 1.870 -0.047 1.727 1.756 1.759 -0.094 -0.105 -0.105 0.008 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.767 1.744 1.760 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.801 1.864 -0.044 1.762 1.730 1.765 -0.103 -0.104 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.767 1.743 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.812 1.863 -0.045 1.773 1.727 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.807 1.863 -0.044 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.813 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.819 1.858 -0.043 1.756 1.757 1.771 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.821 1.860 -0.044 1.759 1.755 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.824 1.859 -0.044 1.756 1.760 1.773 -0.101 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.819 1.858 -0.043 1.755 1.757 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 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 59 6.833 1.857 -0.045 1.769 1.755 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 6.843 1.859 -0.048 1.768 1.781 1.772 -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 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.560 1.704 0.008 0.126 0.379 0.131 0.012 0.020 0.013 0.009 0.045 0.052 0.044 0.017 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 930 MB siesta: ============================== Begin CG move = 77 ============================== outcoor: Atomic coordinates (fractional): 1.00472360 0.66143231 0.37368745 1 1 Zn 0.50465934 0.66196207 0.37710092 1 2 Zn 1.02326841 0.32926532 0.37310159 1 3 Zn 0.46515593 0.32858419 0.37968676 1 4 Zn 1.00460081 0.99518599 0.37355896 1 5 Zn 0.50504994 0.99523628 0.37702960 1 6 Zn 0.68489657 0.66071197 0.38993751 2 7 O 0.18363939 0.66386825 0.38715715 2 8 O 0.66162348 0.33007156 0.38898634 2 9 O 0.20392030 0.32829777 0.38495896 2 10 O 0.68603852 1.00252221 0.38934897 2 11 O 0.18340472 0.99295082 0.38715270 2 12 O 0.23610683 0.15290305 0.35236841 1 13 Zn 0.43168451 0.15850618 0.34899502 2 14 O 0.73511606 0.82902296 0.35612818 1 15 Zn 0.92791450 0.82847020 0.34909213 2 16 O 0.23552518 0.82822409 0.35280226 1 17 Zn 0.43060992 0.82857749 0.35165543 2 18 O 0.73446335 0.50449274 0.35250035 1 19 Zn 0.92749367 0.49063463 0.35023550 2 20 O 0.23607394 0.50387425 0.35238253 1 21 Zn 0.43239063 0.49912537 0.34912560 2 22 O 0.73587211 0.16028492 0.35197296 1 23 Zn 0.93054538 0.16797225 0.34973775 2 24 O 0.49333076 0.16224374 0.28363083 1 25 Zn 0.99282886 0.82826028 0.28322466 1 26 Zn 0.49432945 0.82810946 0.28624407 1 27 Zn 0.99292727 0.49579241 0.28350522 1 28 Zn 0.49343582 0.49378721 0.28362154 1 29 Zn 0.99373703 0.16120246 0.28319211 1 30 Zn 0.18547856 0.16026111 0.28669541 2 31 O 0.68678535 0.82868805 0.28908038 2 32 O 0.18485648 0.82830799 0.28667953 2 33 O 0.68551892 0.49420838 0.28767113 2 34 O 0.18474458 0.49663897 0.28667772 2 35 O 0.68572691 0.16336307 0.28747083 2 36 O 0.24354059 0.99437248 0.25176972 1 37 Zn 0.43730554 0.99363844 0.25251282 2 38 O 0.73624036 0.66293072 0.25208464 1 39 Zn 0.93114061 0.66128392 0.25200167 2 40 O 0.24338342 0.66215801 0.25175848 1 41 Zn 0.43700066 0.66316951 0.25249327 2 42 O 0.74314598 0.32883509 0.25181778 1 43 Zn 0.93491030 0.32885939 0.25188312 2 44 O 0.23764157 0.32805272 0.25206148 1 45 Zn 0.43185693 0.32847788 0.25202891 2 46 O 0.73611501 0.99412878 0.25211096 1 47 Zn 0.93147839 0.99512053 0.25187636 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 0.71562148 0.29472340 0.44554672 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: 78 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 0.9218 D Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7833 -92230.6766 -92230.6850 0.0460 -3.5029 Dipole moment in unit cell = 0.0000 0.0000 1.1063 D Electric field for dipole correction = -0.000000 -0.000000 -0.000533 Ry/Bohr/e siesta: 2 -92230.8131 -92230.7489 -92230.7573 0.0633 -3.4819 Dipole moment in unit cell = 0.0000 0.0000 1.0039 D Electric field for dipole correction = -0.000000 -0.000000 -0.000484 Ry/Bohr/e siesta: 3 -92230.7726 -92230.7192 -92230.7277 0.0129 -3.4921 Dipole moment in unit cell = 0.0000 0.0000 0.9899 D Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e siesta: 4 -92230.7725 -92230.7255 -92230.7339 0.0105 -3.4925 Dipole moment in unit cell = 0.0000 0.0000 0.9099 D Electric field for dipole correction = -0.000000 -0.000000 -0.000439 Ry/Bohr/e siesta: 5 -92230.7718 -92230.7486 -92230.7571 0.0075 -3.4966 Dipole moment in unit cell = 0.0000 0.0000 0.9990 D Electric field for dipole correction = -0.000000 -0.000000 -0.000481 Ry/Bohr/e siesta: 6 -92230.7710 -92230.7579 -92230.7663 0.0045 -3.4993 Dipole moment in unit cell = 0.0000 0.0000 1.0019 D Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e siesta: 7 -92230.7710 -92230.7585 -92230.7669 0.0048 -3.4991 Dipole moment in unit cell = 0.0000 0.0000 0.9655 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 8 -92230.7708 -92230.7669 -92230.7753 0.0012 -3.4962 Dipole moment in unit cell = 0.0000 0.0000 0.9570 D Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e siesta: 9 -92230.7707 -92230.7675 -92230.7759 0.0011 -3.4961 Dipole moment in unit cell = 0.0000 0.0000 0.9671 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: 10 -92230.7706 -92230.7691 -92230.7775 0.0005 -3.4970 Dipole moment in unit cell = 0.0000 0.0000 0.9648 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 11 -92230.7705 -92230.7696 -92230.7780 0.0003 -3.4967 Dipole moment in unit cell = 0.0000 0.0000 0.9663 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: E_KS(eV) = -92230.7698 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.157100 -4.841147 -1.200073 ---------------------------------------- Max 1.388574 Res 0.350330 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.538243 constrained Stress-tensor-Voigt (kbar): -23.33 -32.72 -15.52 -0.15 -0.37 0.73 (Free)E + p*V (eV/cell) -92185.5118 Target enthalpy (eV/cell) -92230.7782 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 0.474 0.211 1.978 1.982 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.215 0.463 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.234 0.177 0.222 3 11.275 0.492 0.221 1.977 1.983 1.971 1.975 1.970 0.008 0.003 0.002 0.004 0.008 0.238 0.188 0.234 4 11.214 0.492 0.194 1.981 1.972 1.975 1.984 1.973 0.007 0.006 0.003 0.003 0.009 0.236 0.164 0.215 5 11.232 0.475 0.211 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.221 0.471 0.210 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.222 13 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.227 0.394 0.216 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.223 17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.206 0.394 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.220 0.238 0.220 21 11.218 0.348 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.224 23 11.209 0.387 0.227 1.983 1.975 1.971 1.979 1.975 0.004 0.007 0.008 0.006 0.006 0.220 0.239 0.223 25 11.190 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.225 26 11.199 0.370 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.228 27 11.206 0.377 0.222 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.204 0.371 0.226 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 29 11.192 0.368 0.226 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.226 30 11.202 0.371 0.226 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 37 11.202 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 39 11.203 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 41 11.202 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 43 11.194 0.384 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.225 45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.228 0.225 50 11.172 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 0.225 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 0.234 0.228 0.225 52 11.169 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 0.228 0.225 53 11.173 0.332 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 0.229 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 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 0.230 69 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 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 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 0.480 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 0.169 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 0.480 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 11.209 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 6.781 1.894 -0.050 1.700 1.847 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.769 1.850 -0.033 1.757 1.778 1.676 -0.097 -0.104 -0.084 0.006 0.004 0.007 0.006 0.005 10 6.773 1.898 -0.054 1.707 1.864 1.622 -0.085 -0.136 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.770 1.896 -0.050 1.696 1.833 1.660 -0.085 -0.132 -0.079 0.007 0.005 0.006 0.006 0.005 12 6.776 1.889 -0.048 1.706 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.821 1.874 -0.052 1.734 1.727 1.815 -0.097 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.756 1.785 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.732 1.741 1.790 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.794 1.870 -0.047 1.729 1.758 1.753 -0.094 -0.105 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.733 1.729 1.817 -0.096 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.794 1.869 -0.046 1.728 1.755 1.757 -0.094 -0.104 -0.104 0.008 0.006 0.005 0.008 0.007 31 6.810 1.863 -0.045 1.767 1.743 1.760 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.800 1.864 -0.044 1.761 1.730 1.765 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.768 1.742 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.811 1.863 -0.045 1.773 1.727 1.772 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.045 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.812 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.820 1.858 -0.043 1.756 1.757 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.821 1.860 -0.044 1.759 1.755 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.822 1.859 -0.044 1.755 1.759 1.773 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.819 1.858 -0.043 1.755 1.757 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 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 59 6.834 1.858 -0.045 1.769 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.573 1.714 0.007 0.129 0.370 0.138 0.012 0.020 0.014 0.011 0.045 0.052 0.043 0.019 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 931 MB siesta: ============================== Begin CG move = 78 ============================== outcoor: Atomic coordinates (fractional): 1.00468480 0.66131254 0.37365428 1 1 Zn 0.50456897 0.66194629 0.37711361 1 2 Zn 1.02308920 0.32940118 0.37298946 1 3 Zn 0.46539387 0.32868061 0.37954511 1 4 Zn 1.00465178 0.99530865 0.37350867 1 5 Zn 0.50494208 0.99529373 0.37702551 1 6 Zn 0.68456150 0.66088037 0.38995028 2 7 O 0.18354674 0.66387798 0.38713375 2 8 O 0.66068673 0.32983966 0.38941630 2 9 O 0.20349325 0.32829859 0.38500910 2 10 O 0.68584967 1.00278438 0.38952934 2 11 O 0.18328130 0.99303170 0.38713948 2 12 O 0.23594464 0.15299479 0.35241026 1 13 Zn 0.43147488 0.15861480 0.34897972 2 14 O 0.73506196 0.82899742 0.35617983 1 15 Zn 0.92783600 0.82849257 0.34912904 2 16 O 0.23542703 0.82822008 0.35275346 1 17 Zn 0.43059651 0.82861971 0.35168599 2 18 O 0.73409468 0.50451990 0.35255730 1 19 Zn 0.92672230 0.49077423 0.35012595 2 20 O 0.23598293 0.50380833 0.35241704 1 21 Zn 0.43227485 0.49919037 0.34915115 2 22 O 0.73582322 0.16016732 0.35191678 1 23 Zn 0.93018435 0.16807147 0.34955234 2 24 O 0.49317744 0.16240440 0.28362207 1 25 Zn 0.99269148 0.82826905 0.28321103 1 26 Zn 0.49447077 0.82811767 0.28623034 1 27 Zn 0.99277544 0.49585476 0.28351486 1 28 Zn 0.49326603 0.49363361 0.28360691 1 29 Zn 0.99371630 0.16123324 0.28311175 1 30 Zn 0.18546224 0.16007691 0.28675910 2 31 O 0.68697190 0.82873039 0.28907079 2 32 O 0.18466719 0.82830903 0.28668489 2 33 O 0.68532145 0.49419687 0.28767602 2 34 O 0.18456018 0.49681335 0.28672126 2 35 O 0.68559097 0.16336031 0.28749324 2 36 O 0.24358521 0.99430331 0.25176015 1 37 Zn 0.43744838 0.99367625 0.25252535 2 38 O 0.73630153 0.66290464 0.25205944 1 39 Zn 0.93128296 0.66127606 0.25204579 2 40 O 0.24339262 0.66219982 0.25174502 1 41 Zn 0.43708507 0.66316573 0.25252322 2 42 O 0.74310285 0.32883042 0.25181776 1 43 Zn 0.93491013 0.32894317 0.25187277 2 44 O 0.23648920 0.32806354 0.25207343 1 45 Zn 0.43120956 0.32846237 0.25203448 2 46 O 0.73617727 0.99419932 0.25208265 1 47 Zn 0.93165367 0.99509325 0.25187946 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 0.72523687 0.28871343 0.44521583 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: 79 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 0.9219 D Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7757 -92230.6481 -92230.6565 0.0402 -3.5021 Dipole moment in unit cell = 0.0000 0.0000 1.1671 D Electric field for dipole correction = -0.000000 -0.000000 -0.000563 Ry/Bohr/e siesta: 2 -92230.8019 -92230.7446 -92230.7530 0.0569 -3.4746 Dipole moment in unit cell = 0.0000 0.0000 1.0394 D Electric field for dipole correction = -0.000000 -0.000000 -0.000501 Ry/Bohr/e siesta: 3 -92230.7666 -92230.7042 -92230.7126 0.0146 -3.4878 Dipole moment in unit cell = 0.0000 0.0000 1.0160 D Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e siesta: 4 -92230.7661 -92230.7148 -92230.7232 0.0119 -3.4885 Dipole moment in unit cell = 0.0000 0.0000 0.9383 D Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e siesta: 5 -92230.7654 -92230.7410 -92230.7494 0.0080 -3.4927 Dipole moment in unit cell = 0.0000 0.0000 1.0306 D Electric field for dipole correction = -0.000000 -0.000000 -0.000497 Ry/Bohr/e siesta: 6 -92230.7644 -92230.7510 -92230.7594 0.0044 -3.4957 Dipole moment in unit cell = 0.0000 0.0000 1.0301 D Electric field for dipole correction = -0.000000 -0.000000 -0.000496 Ry/Bohr/e siesta: 7 -92230.7643 -92230.7515 -92230.7599 0.0047 -3.4954 Dipole moment in unit cell = 0.0000 0.0000 0.9900 D Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e siesta: 8 -92230.7642 -92230.7604 -92230.7688 0.0014 -3.4929 Dipole moment in unit cell = 0.0000 0.0000 0.9893 D Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e siesta: 9 -92230.7641 -92230.7613 -92230.7697 0.0011 -3.4932 Dipole moment in unit cell = 0.0000 0.0000 0.9904 D Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e siesta: 10 -92230.7640 -92230.7626 -92230.7710 0.0006 -3.4938 Dipole moment in unit cell = 0.0000 0.0000 0.9910 D Electric field for dipole correction = -0.000000 -0.000000 -0.000478 Ry/Bohr/e siesta: 11 -92230.7641 -92230.7633 -92230.7718 0.0002 -3.4935 Dipole moment in unit cell = 0.0000 0.0000 0.9907 D Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e siesta: E_KS(eV) = -92230.7633 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.310541 -4.889956 -1.050062 ---------------------------------------- Max 1.388310 Res 0.354877 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.812455 constrained Stress-tensor-Voigt (kbar): -23.27 -32.62 -15.30 -0.19 -0.42 0.77 (Free)E + p*V (eV/cell) -92185.7448 Target enthalpy (eV/cell) -92230.7718 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 0.474 0.211 1.978 1.982 1.972 1.979 1.971 0.007 0.003 0.002 0.002 0.008 0.235 0.180 0.226 2 11.214 0.461 0.214 1.979 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.234 0.178 0.222 3 11.279 0.492 0.223 1.977 1.983 1.971 1.974 1.969 0.008 0.003 0.002 0.004 0.009 0.238 0.190 0.235 4 11.206 0.484 0.195 1.981 1.973 1.976 1.984 1.973 0.007 0.006 0.003 0.003 0.009 0.236 0.163 0.216 5 11.233 0.475 0.211 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.220 0.471 0.210 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.176 0.222 13 11.214 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.227 0.395 0.215 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.223 17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.207 0.395 0.218 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.220 0.238 0.220 21 11.218 0.347 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.225 23 11.211 0.386 0.229 1.983 1.975 1.971 1.979 1.975 0.004 0.007 0.008 0.006 0.006 0.220 0.239 0.224 25 11.190 0.365 0.227 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.225 26 11.198 0.369 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.228 27 11.206 0.378 0.222 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.203 0.370 0.227 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.227 0.229 29 11.192 0.368 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.226 30 11.202 0.369 0.227 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 37 11.203 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 39 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 41 11.202 0.392 0.209 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 43 11.194 0.385 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.225 45 11.198 0.387 0.212 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.228 0.225 50 11.172 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 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 0.234 0.228 0.225 52 11.169 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 0.228 0.225 53 11.174 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 63 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 0.227 0.228 0.230 65 11.156 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 0.228 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 0.230 69 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 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 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 0.480 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 0.169 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 0.480 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 11.209 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 6.781 1.893 -0.050 1.699 1.848 1.662 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.757 1.846 -0.031 1.756 1.762 1.675 -0.097 -0.099 -0.083 0.007 0.003 0.006 0.006 0.005 10 6.772 1.898 -0.054 1.707 1.864 1.623 -0.085 -0.136 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.767 1.896 -0.050 1.696 1.828 1.660 -0.085 -0.130 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.776 1.889 -0.048 1.706 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.821 1.874 -0.052 1.734 1.728 1.815 -0.097 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.811 1.871 -0.050 1.722 1.757 1.785 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.812 1.872 -0.050 1.732 1.741 1.790 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.793 1.870 -0.047 1.729 1.758 1.752 -0.094 -0.105 -0.103 0.008 0.006 0.005 0.008 0.007 22 6.823 1.874 -0.052 1.733 1.730 1.817 -0.096 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.793 1.869 -0.046 1.728 1.755 1.756 -0.094 -0.104 -0.104 0.008 0.006 0.005 0.008 0.007 31 6.810 1.863 -0.045 1.767 1.743 1.761 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.800 1.864 -0.044 1.761 1.730 1.765 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.768 1.742 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.810 1.863 -0.045 1.773 1.726 1.772 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.045 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.812 1.862 -0.045 1.774 1.727 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.820 1.858 -0.043 1.756 1.758 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.821 1.860 -0.044 1.759 1.755 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.764 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.821 1.859 -0.044 1.754 1.759 1.773 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.819 1.858 -0.043 1.754 1.757 1.773 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 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 59 6.834 1.858 -0.045 1.770 1.754 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 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 68 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 70 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 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.589 1.726 0.007 0.133 0.359 0.148 0.011 0.020 0.014 0.012 0.044 0.051 0.042 0.021 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 933 MB siesta: ============================== Begin CG move = 79 ============================== outcoor: Atomic coordinates (fractional): 1.00471905 0.66141828 0.37368357 1 1 Zn 0.50464876 0.66196022 0.37710240 1 2 Zn 1.02324743 0.32928123 0.37308846 1 3 Zn 0.46518379 0.32859548 0.37967017 1 4 Zn 1.00460677 0.99520036 0.37355307 1 5 Zn 0.50503731 0.99524300 0.37702912 1 6 Zn 0.68485734 0.66073169 0.38993901 2 7 O 0.18362854 0.66386939 0.38715441 2 8 O 0.66151379 0.33004441 0.38903668 2 9 O 0.20387029 0.32829787 0.38496483 2 10 O 0.68601640 1.00255290 0.38937009 2 11 O 0.18339026 0.99296029 0.38715115 2 12 O 0.23608784 0.15291379 0.35237331 1 13 Zn 0.43165997 0.15851889 0.34899323 2 14 O 0.73510972 0.82901997 0.35613423 1 15 Zn 0.92790531 0.82847282 0.34909645 2 16 O 0.23551369 0.82822362 0.35279655 1 17 Zn 0.43060835 0.82858243 0.35165901 2 18 O 0.73442018 0.50449592 0.35250702 1 19 Zn 0.92740335 0.49065098 0.35022267 2 20 O 0.23606328 0.50386653 0.35238657 1 21 Zn 0.43237707 0.49913298 0.34912859 2 22 O 0.73586639 0.16027115 0.35196638 1 23 Zn 0.93050311 0.16798387 0.34971604 2 24 O 0.49331281 0.16226255 0.28362981 1 25 Zn 0.99281278 0.82826131 0.28322307 1 26 Zn 0.49434600 0.82811042 0.28624246 1 27 Zn 0.99290949 0.49579971 0.28350635 1 28 Zn 0.49341594 0.49376922 0.28361983 1 29 Zn 0.99373461 0.16120606 0.28318270 1 30 Zn 0.18547665 0.16023954 0.28670287 2 31 O 0.68680719 0.82869301 0.28907926 2 32 O 0.18483432 0.82830812 0.28668016 2 33 O 0.68549579 0.49420703 0.28767171 2 34 O 0.18472299 0.49665939 0.28668282 2 35 O 0.68571099 0.16336275 0.28747345 2 36 O 0.24354581 0.99436438 0.25176860 1 37 Zn 0.43732226 0.99364286 0.25251429 2 38 O 0.73624752 0.66292767 0.25208169 1 39 Zn 0.93115727 0.66128300 0.25200683 2 40 O 0.24338450 0.66216290 0.25175691 1 41 Zn 0.43701054 0.66316907 0.25249677 2 42 O 0.74314093 0.32883454 0.25181778 1 43 Zn 0.93491028 0.32886920 0.25188191 2 44 O 0.23750664 0.32805399 0.25206288 1 45 Zn 0.43178113 0.32847607 0.25202956 2 46 O 0.73612230 0.99413704 0.25210765 1 47 Zn 0.93149892 0.99511733 0.25187672 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 0.71674735 0.29401969 0.44550797 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: 80 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 1.3095 D Electric field for dipole correction = -0.000000 -0.000000 -0.000631 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7815 -92230.8345 -92230.8429 0.0363 -3.4934 Dipole moment in unit cell = -0.0000 -0.0000 -1.8354 D Electric field for dipole correction = 0.000000 0.000000 0.000885 Ry/Bohr/e siesta: 2 -92231.0957 -92230.7216 -92230.7299 0.0780 -3.6315 Dipole moment in unit cell = 0.0000 0.0000 0.9084 D Electric field for dipole correction = -0.000000 -0.000000 -0.000438 Ry/Bohr/e siesta: 3 -92230.7745 -92230.8268 -92230.8355 0.0238 -3.4870 Dipole moment in unit cell = 0.0000 0.0000 0.9153 D Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e siesta: 4 -92230.7741 -92230.8261 -92230.8345 0.0230 -3.4876 Dipole moment in unit cell = 0.0000 0.0000 0.9530 D Electric field for dipole correction = -0.000000 -0.000000 -0.000459 Ry/Bohr/e siesta: 5 -92230.7721 -92230.7946 -92230.8031 0.0083 -3.5043 Dipole moment in unit cell = 0.0000 0.0000 1.1037 D Electric field for dipole correction = -0.000000 -0.000000 -0.000532 Ry/Bohr/e siesta: 6 -92230.7717 -92230.7870 -92230.7954 0.0072 -3.5052 Dipole moment in unit cell = 0.0000 0.0000 0.9654 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 7 -92230.7711 -92230.7761 -92230.7845 0.0057 -3.4950 Dipole moment in unit cell = 0.0000 0.0000 0.9415 D Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e siesta: 8 -92230.7712 -92230.7753 -92230.7837 0.0062 -3.4949 Dipole moment in unit cell = 0.0000 0.0000 0.9749 D Electric field for dipole correction = -0.000000 -0.000000 -0.000470 Ry/Bohr/e siesta: 9 -92230.7707 -92230.7698 -92230.7782 0.0010 -3.4972 Dipole moment in unit cell = 0.0000 0.0000 0.9670 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: 10 -92230.7707 -92230.7697 -92230.7781 0.0008 -3.4968 Dipole moment in unit cell = 0.0000 0.0000 0.9695 D Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e siesta: 11 -92230.7707 -92230.7697 -92230.7781 0.0003 -3.4965 Dipole moment in unit cell = 0.0000 0.0000 0.9696 D Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e siesta: E_KS(eV) = -92230.7698 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.164439 -4.845700 -1.181793 ---------------------------------------- Max 1.388603 Res 0.350733 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.565886 constrained Stress-tensor-Voigt (kbar): -23.34 -32.73 -15.50 -0.16 -0.39 0.74 (Free)E + p*V (eV/cell) -92185.5145 Target enthalpy (eV/cell) -92230.7782 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 0.474 0.211 1.978 1.982 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 2 11.215 0.463 0.213 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.002 0.008 0.234 0.177 0.222 3 11.276 0.492 0.221 1.977 1.983 1.971 1.975 1.970 0.008 0.003 0.002 0.004 0.008 0.238 0.188 0.234 4 11.213 0.491 0.194 1.981 1.972 1.975 1.984 1.973 0.007 0.006 0.003 0.003 0.009 0.236 0.164 0.215 5 11.232 0.475 0.211 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.221 0.471 0.210 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.177 0.222 13 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.227 0.394 0.216 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.223 17 11.216 0.369 0.227 1.983 1.973 1.977 1.981 1.974 0.002 0.006 0.007 0.004 0.005 0.243 0.243 0.221 19 11.206 0.394 0.219 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.220 0.238 0.220 21 11.218 0.348 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.245 0.224 23 11.210 0.387 0.227 1.983 1.975 1.971 1.979 1.975 0.004 0.007 0.008 0.006 0.006 0.220 0.239 0.223 25 11.190 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.225 26 11.199 0.370 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.228 27 11.206 0.377 0.222 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.204 0.371 0.226 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 29 11.192 0.368 0.226 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.226 30 11.202 0.370 0.226 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 37 11.202 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 39 11.203 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 41 11.202 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 43 11.194 0.384 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.225 45 11.198 0.387 0.212 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.228 0.225 50 11.172 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 0.225 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 0.234 0.228 0.225 52 11.169 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 0.228 0.225 53 11.173 0.332 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 0.228 0.229 63 11.154 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 0.228 0.230 65 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 0.228 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 0.230 69 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 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 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 0.480 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 0.169 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 0.480 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 11.209 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 6.781 1.894 -0.050 1.700 1.848 1.661 -0.085 -0.139 -0.079 0.007 0.006 0.007 0.007 0.005 8 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.768 1.849 -0.033 1.757 1.776 1.676 -0.097 -0.103 -0.084 0.006 0.004 0.007 0.006 0.005 10 6.772 1.898 -0.054 1.707 1.864 1.622 -0.085 -0.136 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.770 1.896 -0.050 1.696 1.833 1.660 -0.085 -0.132 -0.079 0.007 0.005 0.006 0.006 0.005 12 6.776 1.889 -0.048 1.706 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.821 1.874 -0.052 1.734 1.727 1.815 -0.097 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.812 1.871 -0.050 1.722 1.756 1.785 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.812 1.872 -0.050 1.732 1.741 1.790 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.794 1.870 -0.047 1.729 1.758 1.753 -0.094 -0.105 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.733 1.729 1.817 -0.096 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.794 1.869 -0.046 1.728 1.755 1.757 -0.094 -0.104 -0.104 0.008 0.006 0.005 0.008 0.007 31 6.810 1.863 -0.045 1.767 1.743 1.760 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.800 1.864 -0.044 1.761 1.730 1.765 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.768 1.742 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.811 1.863 -0.045 1.773 1.727 1.772 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.045 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.812 1.863 -0.045 1.773 1.728 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.820 1.858 -0.043 1.756 1.758 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.821 1.860 -0.044 1.759 1.755 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.822 1.859 -0.044 1.755 1.759 1.773 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.819 1.858 -0.043 1.755 1.757 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 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 59 6.834 1.858 -0.045 1.769 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.575 1.715 0.007 0.130 0.369 0.139 0.012 0.019 0.014 0.011 0.044 0.052 0.043 0.019 mulliken: Qtot = 867.000 cgvc: Finished line minimization 31. Mean atomic displacement = 0.0234 * Maximum dynamic memory allocated = 934 MB siesta: ============================== Begin CG move = 80 ============================== outcoor: Atomic coordinates (fractional): 1.00471822 0.66127303 0.37365608 1 1 Zn 0.50476758 0.66202637 0.37712773 1 2 Zn 1.02306311 0.32939186 0.37305976 1 3 Zn 0.46549358 0.32866324 0.37956532 1 4 Zn 1.00471678 0.99540898 0.37352174 1 5 Zn 0.50507386 0.99515264 0.37700962 1 6 Zn 0.68461103 0.66097995 0.38992891 2 7 O 0.18354123 0.66383426 0.38711692 2 8 O 0.66094685 0.32959821 0.38970200 2 9 O 0.20371921 0.32834241 0.38501725 2 10 O 0.68589708 1.00284978 0.38956550 2 11 O 0.18330108 0.99305113 0.38711468 2 12 O 0.23590173 0.15286841 0.35241563 1 13 Zn 0.43148273 0.15842061 0.34899204 2 14 O 0.73511981 0.82907242 0.35622279 1 15 Zn 0.92781209 0.82847778 0.34912691 2 16 O 0.23534493 0.82827130 0.35281051 1 17 Zn 0.43069868 0.82870252 0.35167060 2 18 O 0.73418458 0.50432665 0.35258892 1 19 Zn 0.92688378 0.49071919 0.35014137 2 20 O 0.23602805 0.50386405 0.35241047 1 21 Zn 0.43216927 0.49929516 0.34914196 2 22 O 0.73575886 0.16030554 0.35192837 1 23 Zn 0.93015733 0.16805417 0.34957140 2 24 O 0.49324134 0.16250664 0.28359731 1 25 Zn 0.99265271 0.82826473 0.28323291 1 26 Zn 0.49436683 0.82815078 0.28626662 1 27 Zn 0.99275528 0.49584555 0.28355155 1 28 Zn 0.49330422 0.49372470 0.28358377 1 29 Zn 0.99364351 0.16116301 0.28314889 1 30 Zn 0.18543825 0.16006665 0.28675112 2 31 O 0.68686442 0.82874391 0.28910345 2 32 O 0.18480936 0.82833069 0.28668104 2 33 O 0.68536531 0.49415347 0.28766729 2 34 O 0.18456702 0.49676903 0.28672729 2 35 O 0.68559921 0.16342812 0.28746989 2 36 O 0.24372745 0.99427625 0.25176266 1 37 Zn 0.43730974 0.99362715 0.25250683 2 38 O 0.73629055 0.66280892 0.25207308 1 39 Zn 0.93119174 0.66133339 0.25201682 2 40 O 0.24353579 0.66220388 0.25175147 1 41 Zn 0.43697261 0.66314325 0.25251658 2 42 O 0.74311659 0.32878515 0.25182258 1 43 Zn 0.93494598 0.32888804 0.25187235 2 44 O 0.23613197 0.32815848 0.25205959 1 45 Zn 0.43114712 0.32839910 0.25200543 2 46 O 0.73623012 0.99423731 0.25208789 1 47 Zn 0.93152313 0.99514311 0.25187533 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 0.72636273 0.28791855 0.44488189 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: 81 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 0.8155 D Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7949 -92230.6771 -92230.6855 0.0434 -3.5064 Dipole moment in unit cell = 0.0000 0.0000 1.8836 D Electric field for dipole correction = -0.000000 -0.000000 -0.000908 Ry/Bohr/e siesta: 2 -92230.8472 -92230.7551 -92230.7636 0.0599 -3.5009 Dipole moment in unit cell = 0.0000 0.0000 1.1553 D Electric field for dipole correction = -0.000000 -0.000000 -0.000557 Ry/Bohr/e siesta: 3 -92230.7840 -92230.7124 -92230.7207 0.0191 -3.4997 Dipole moment in unit cell = 0.0000 0.0000 1.1199 D Electric field for dipole correction = -0.000000 -0.000000 -0.000540 Ry/Bohr/e siesta: 4 -92230.7835 -92230.7188 -92230.7272 0.0173 -3.4970 Dipole moment in unit cell = 0.0000 0.0000 0.9546 D Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e siesta: 5 -92230.7844 -92230.7406 -92230.7490 0.0110 -3.4884 Dipole moment in unit cell = 0.0000 0.0000 1.0496 D Electric field for dipole correction = -0.000000 -0.000000 -0.000506 Ry/Bohr/e siesta: 6 -92230.7835 -92230.7504 -92230.7588 0.0096 -3.4934 Dipole moment in unit cell = 0.0000 0.0000 0.9865 D Electric field for dipole correction = -0.000000 -0.000000 -0.000475 Ry/Bohr/e siesta: 7 -92230.7828 -92230.7681 -92230.7765 0.0061 -3.4985 Dipole moment in unit cell = 0.0000 0.0000 0.9869 D Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e siesta: 8 -92230.7822 -92230.7759 -92230.7843 0.0019 -3.4975 Dipole moment in unit cell = 0.0000 0.0000 0.9638 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 9 -92230.7824 -92230.7786 -92230.7870 0.0010 -3.4964 Dipole moment in unit cell = 0.0000 0.0000 0.9661 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: 10 -92230.7822 -92230.7805 -92230.7889 0.0006 -3.4971 Dipole moment in unit cell = 0.0000 0.0000 0.9658 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 11 -92230.7822 -92230.7806 -92230.7890 0.0006 -3.4971 Dipole moment in unit cell = 0.0000 0.0000 0.9665 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: 12 -92230.7822 -92230.7814 -92230.7898 0.0002 -3.4968 Dipole moment in unit cell = 0.0000 0.0000 0.9647 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: E_KS(eV) = -92230.7814 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.241075 -4.887052 -1.171821 ---------------------------------------- Max 1.388432 Res 0.351636 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.680431 constrained Stress-tensor-Voigt (kbar): -23.31 -32.59 -15.37 -0.17 -0.38 0.76 (Free)E + p*V (eV/cell) -92185.7135 Target enthalpy (eV/cell) -92230.7899 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 0.474 0.211 1.978 1.982 1.972 1.979 1.971 0.007 0.003 0.002 0.002 0.008 0.235 0.180 0.226 2 11.214 0.461 0.214 1.979 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.234 0.178 0.222 3 11.280 0.492 0.223 1.977 1.983 1.972 1.974 1.970 0.008 0.003 0.002 0.004 0.009 0.238 0.190 0.236 4 11.207 0.486 0.194 1.981 1.973 1.976 1.984 1.973 0.007 0.006 0.003 0.003 0.009 0.236 0.162 0.215 5 11.233 0.474 0.212 1.979 1.982 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.220 0.470 0.211 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.176 0.222 13 11.214 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.227 0.395 0.215 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.223 17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.208 0.396 0.218 1.983 1.974 1.974 1.980 1.975 0.003 0.007 0.008 0.006 0.005 0.220 0.238 0.220 21 11.218 0.347 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.225 23 11.212 0.386 0.230 1.983 1.975 1.971 1.979 1.975 0.004 0.007 0.008 0.006 0.006 0.220 0.239 0.224 25 11.190 0.366 0.227 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.225 26 11.199 0.370 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.228 27 11.206 0.378 0.222 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.204 0.371 0.227 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.227 0.229 29 11.193 0.369 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.226 30 11.202 0.369 0.227 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 37 11.202 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 39 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 41 11.202 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 43 11.194 0.384 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.225 45 11.198 0.387 0.212 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.228 0.225 50 11.172 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 0.225 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 0.234 0.228 0.225 52 11.169 0.323 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 53 11.174 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 54 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 63 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 0.227 0.228 0.230 65 11.156 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 0.228 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 0.230 69 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 0.228 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 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 0.480 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 0.169 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 0.480 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 11.209 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 6.781 1.893 -0.050 1.699 1.849 1.661 -0.085 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.761 1.847 -0.032 1.756 1.766 1.677 -0.097 -0.100 -0.083 0.007 0.003 0.006 0.006 0.005 10 6.772 1.898 -0.054 1.707 1.864 1.622 -0.085 -0.136 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.767 1.896 -0.050 1.696 1.828 1.660 -0.085 -0.130 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.777 1.889 -0.048 1.706 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.820 1.874 -0.052 1.733 1.728 1.815 -0.097 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.811 1.871 -0.049 1.722 1.756 1.785 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.732 1.741 1.790 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.794 1.870 -0.047 1.730 1.758 1.752 -0.094 -0.105 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.733 1.730 1.816 -0.096 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.793 1.869 -0.046 1.728 1.754 1.756 -0.094 -0.104 -0.104 0.008 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.767 1.743 1.761 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.799 1.864 -0.044 1.761 1.729 1.765 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.768 1.742 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.810 1.863 -0.045 1.773 1.726 1.772 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.045 1.767 1.742 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.812 1.862 -0.045 1.774 1.727 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.820 1.858 -0.043 1.756 1.758 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.821 1.860 -0.044 1.759 1.755 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.820 1.859 -0.044 1.754 1.758 1.773 -0.100 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.819 1.858 -0.043 1.755 1.757 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 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 59 6.834 1.858 -0.045 1.770 1.754 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.587 1.719 0.007 0.134 0.359 0.151 0.012 0.019 0.015 0.013 0.044 0.051 0.042 0.021 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 935 MB siesta: ============================== Begin CG move = 81 ============================== outcoor: Atomic coordinates (fractional): 1.00471740 0.66112778 0.37362859 1 1 Zn 0.50488639 0.66209252 0.37715306 1 2 Zn 1.02287880 0.32950248 0.37303105 1 3 Zn 0.46580337 0.32873100 0.37946046 1 4 Zn 1.00482679 0.99561761 0.37349041 1 5 Zn 0.50511041 0.99506228 0.37699011 1 6 Zn 0.68436472 0.66122821 0.38991882 2 7 O 0.18345393 0.66379913 0.38707944 2 8 O 0.66037991 0.32915202 0.39036733 2 9 O 0.20356812 0.32838696 0.38506967 2 10 O 0.68577775 1.00314665 0.38976090 2 11 O 0.18321190 0.99314196 0.38707820 2 12 O 0.23571562 0.15282303 0.35245796 1 13 Zn 0.43130550 0.15832232 0.34899085 2 14 O 0.73512990 0.82912487 0.35631135 1 15 Zn 0.92771887 0.82848273 0.34915736 2 16 O 0.23517617 0.82831897 0.35282447 1 17 Zn 0.43078901 0.82882260 0.35168218 2 18 O 0.73394897 0.50415737 0.35267082 1 19 Zn 0.92636421 0.49078739 0.35006007 2 20 O 0.23599281 0.50386157 0.35243437 1 21 Zn 0.43196148 0.49945733 0.34915532 2 22 O 0.73565132 0.16033993 0.35189036 1 23 Zn 0.92981155 0.16812447 0.34942675 2 24 O 0.49316987 0.16275073 0.28356482 1 25 Zn 0.99249265 0.82826814 0.28324275 1 26 Zn 0.49438766 0.82819113 0.28629078 1 27 Zn 0.99260107 0.49589140 0.28359675 1 28 Zn 0.49319249 0.49368017 0.28354770 1 29 Zn 0.99355242 0.16111997 0.28311508 1 30 Zn 0.18539985 0.15989376 0.28679937 2 31 O 0.68692165 0.82879482 0.28912764 2 32 O 0.18478440 0.82835326 0.28668193 2 33 O 0.68523483 0.49409992 0.28766288 2 34 O 0.18441105 0.49687866 0.28677177 2 35 O 0.68548742 0.16349350 0.28746632 2 36 O 0.24390909 0.99418812 0.25175672 1 37 Zn 0.43729721 0.99361144 0.25249937 2 38 O 0.73633359 0.66269018 0.25206446 1 39 Zn 0.93122621 0.66138377 0.25202681 2 40 O 0.24368707 0.66224486 0.25174603 1 41 Zn 0.43693467 0.66311743 0.25253640 2 42 O 0.74309226 0.32873576 0.25182739 1 43 Zn 0.93498168 0.32890689 0.25186280 2 44 O 0.23475731 0.32826298 0.25205631 1 45 Zn 0.43051311 0.32832212 0.25198129 2 46 O 0.73633795 0.99433758 0.25206814 1 47 Zn 0.93154734 0.99516888 0.25187394 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 0.73597812 0.28181742 0.44425581 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: 82 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 0.7985 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7902 -92230.6523 -92230.6608 0.0375 -3.5083 Dipole moment in unit cell = 0.0000 0.0000 1.9214 D Electric field for dipole correction = -0.000000 -0.000000 -0.000926 Ry/Bohr/e siesta: 2 -92230.8401 -92230.7532 -92230.7616 0.0547 -3.4975 Dipole moment in unit cell = 0.0000 0.0000 1.1581 D Electric field for dipole correction = -0.000000 -0.000000 -0.000558 Ry/Bohr/e siesta: 3 -92230.7804 -92230.6951 -92230.7034 0.0173 -3.5001 Dipole moment in unit cell = 0.0000 0.0000 1.1087 D Electric field for dipole correction = -0.000000 -0.000000 -0.000534 Ry/Bohr/e siesta: 4 -92230.7797 -92230.7022 -92230.7106 0.0153 -3.4971 Dipole moment in unit cell = 0.0000 0.0000 0.9603 D Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e siesta: 5 -92230.7809 -92230.7307 -92230.7391 0.0094 -3.4875 Dipole moment in unit cell = 0.0000 0.0000 1.0411 D Electric field for dipole correction = -0.000000 -0.000000 -0.000502 Ry/Bohr/e siesta: 6 -92230.7799 -92230.7439 -92230.7523 0.0094 -3.4926 Dipole moment in unit cell = 0.0000 0.0000 0.9905 D Electric field for dipole correction = -0.000000 -0.000000 -0.000477 Ry/Bohr/e siesta: 7 -92230.7794 -92230.7633 -92230.7717 0.0057 -3.4980 Dipole moment in unit cell = 0.0000 0.0000 0.9872 D Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e siesta: 8 -92230.7788 -92230.7725 -92230.7810 0.0017 -3.4972 Dipole moment in unit cell = 0.0000 0.0000 0.9671 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: 9 -92230.7787 -92230.7750 -92230.7835 0.0013 -3.4964 Dipole moment in unit cell = 0.0000 0.0000 0.9673 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: 10 -92230.7787 -92230.7771 -92230.7855 0.0007 -3.4971 Dipole moment in unit cell = 0.0000 0.0000 0.9682 D Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e siesta: 11 -92230.7787 -92230.7772 -92230.7857 0.0007 -3.4971 Dipole moment in unit cell = 0.0000 0.0000 0.9681 D Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e siesta: 12 -92230.7786 -92230.7779 -92230.7863 0.0002 -3.4968 Dipole moment in unit cell = 0.0000 0.0000 0.9670 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: E_KS(eV) = -92230.7779 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.421257 -4.917105 -1.196476 ---------------------------------------- Max 1.388241 Res 0.354764 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.850214 constrained Stress-tensor-Voigt (kbar): -23.21 -32.44 -15.18 -0.20 -0.40 0.82 (Free)E + p*V (eV/cell) -92185.9887 Target enthalpy (eV/cell) -92230.7864 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 0.474 0.212 1.978 1.982 1.972 1.979 1.971 0.007 0.003 0.002 0.002 0.008 0.235 0.180 0.226 2 11.212 0.460 0.215 1.979 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.234 0.178 0.222 3 11.284 0.492 0.224 1.977 1.983 1.972 1.973 1.969 0.008 0.003 0.003 0.005 0.009 0.238 0.192 0.237 4 11.201 0.481 0.193 1.981 1.973 1.976 1.985 1.973 0.007 0.006 0.003 0.002 0.009 0.235 0.161 0.215 5 11.234 0.474 0.212 1.979 1.982 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.219 0.469 0.211 1.978 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.176 0.221 13 11.214 0.345 0.246 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.224 15 11.228 0.396 0.215 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.240 0.223 17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.210 0.399 0.216 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.008 0.006 0.005 0.220 0.238 0.220 21 11.217 0.346 0.246 1.983 1.973 1.977 1.983 1.972 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.225 23 11.214 0.385 0.232 1.983 1.975 1.970 1.978 1.975 0.004 0.007 0.007 0.006 0.006 0.221 0.239 0.225 25 11.191 0.367 0.226 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.225 26 11.198 0.370 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.228 27 11.206 0.378 0.222 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.204 0.370 0.227 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.227 0.229 29 11.194 0.370 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.226 30 11.202 0.368 0.228 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 37 11.202 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 39 11.203 0.398 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 41 11.201 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 43 11.194 0.384 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.226 45 11.198 0.387 0.212 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.228 0.225 50 11.172 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 0.225 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 0.234 0.228 0.225 52 11.170 0.323 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.235 0.228 0.225 53 11.174 0.334 0.240 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 54 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 63 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 0.227 0.228 0.230 65 11.156 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 0.228 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 0.228 0.230 69 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 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 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 0.480 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 0.169 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 0.480 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 11.209 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 6.781 1.893 -0.050 1.698 1.849 1.662 -0.085 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.776 1.889 -0.048 1.705 1.843 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.750 1.845 -0.030 1.755 1.754 1.675 -0.096 -0.096 -0.082 0.007 0.003 0.006 0.006 0.005 10 6.771 1.899 -0.054 1.706 1.863 1.622 -0.085 -0.135 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.764 1.897 -0.050 1.695 1.823 1.660 -0.085 -0.128 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.777 1.889 -0.048 1.706 1.843 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.820 1.874 -0.052 1.733 1.729 1.814 -0.097 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.811 1.871 -0.049 1.722 1.757 1.784 -0.095 -0.104 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.732 1.741 1.791 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.794 1.870 -0.047 1.730 1.758 1.751 -0.095 -0.105 -0.103 0.008 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.733 1.731 1.815 -0.096 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.791 1.869 -0.046 1.729 1.753 1.754 -0.094 -0.104 -0.104 0.008 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.766 1.743 1.761 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.799 1.864 -0.044 1.761 1.729 1.764 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.804 1.861 -0.043 1.768 1.742 1.755 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.810 1.863 -0.045 1.773 1.726 1.772 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.045 1.767 1.742 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.812 1.862 -0.045 1.774 1.726 1.773 -0.107 -0.100 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.759 1.756 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.820 1.858 -0.043 1.756 1.758 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.821 1.860 -0.044 1.759 1.756 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.860 -0.045 1.762 1.764 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.818 1.859 -0.043 1.753 1.757 1.773 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.820 1.858 -0.043 1.755 1.758 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.831 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 59 6.835 1.858 -0.045 1.771 1.754 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.602 1.724 0.007 0.139 0.347 0.164 0.012 0.018 0.016 0.015 0.043 0.051 0.042 0.023 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 936 MB siesta: ============================== Begin CG move = 82 ============================== outcoor: Atomic coordinates (fractional): 1.00471797 0.66122779 0.37364752 1 1 Zn 0.50480458 0.66204697 0.37713562 1 2 Zn 1.02300571 0.32942631 0.37305082 1 3 Zn 0.46559007 0.32868434 0.37953266 1 4 Zn 1.00475104 0.99547396 0.37351198 1 5 Zn 0.50508524 0.99512450 0.37700354 1 6 Zn 0.68453431 0.66105727 0.38992577 2 7 O 0.18351404 0.66382332 0.38710525 2 8 O 0.66077027 0.32945924 0.38990923 2 9 O 0.20367215 0.32835629 0.38503358 2 10 O 0.68585991 1.00294224 0.38962636 2 11 O 0.18327331 0.99307942 0.38710332 2 12 O 0.23584377 0.15285428 0.35242882 1 13 Zn 0.43142753 0.15838999 0.34899167 2 14 O 0.73512296 0.82908875 0.35625037 1 15 Zn 0.92778306 0.82847932 0.34913639 2 16 O 0.23529236 0.82828615 0.35281486 1 17 Zn 0.43072682 0.82873992 0.35167421 2 18 O 0.73411119 0.50427393 0.35261443 1 19 Zn 0.92672195 0.49074043 0.35011605 2 20 O 0.23601707 0.50386328 0.35241791 1 21 Zn 0.43210455 0.49934567 0.34914612 2 22 O 0.73572536 0.16031625 0.35191653 1 23 Zn 0.93004963 0.16807607 0.34952635 2 24 O 0.49321908 0.16258267 0.28358719 1 25 Zn 0.99260286 0.82826579 0.28323597 1 26 Zn 0.49437331 0.82816335 0.28627414 1 27 Zn 0.99270725 0.49585983 0.28356563 1 28 Zn 0.49326942 0.49371083 0.28357253 1 29 Zn 0.99361514 0.16114961 0.28313836 1 30 Zn 0.18542629 0.16001280 0.28676615 2 31 O 0.68688225 0.82875977 0.28911099 2 32 O 0.18480158 0.82833772 0.28668132 2 33 O 0.68532467 0.49413679 0.28766592 2 34 O 0.18451844 0.49680317 0.28674115 2 35 O 0.68556439 0.16344849 0.28746878 2 36 O 0.24378402 0.99424880 0.25176081 1 37 Zn 0.43730584 0.99362226 0.25250450 2 38 O 0.73630396 0.66277194 0.25207039 1 39 Zn 0.93120248 0.66134908 0.25201994 2 40 O 0.24358291 0.66221665 0.25174977 1 41 Zn 0.43696079 0.66313521 0.25252276 2 42 O 0.74310901 0.32876977 0.25182408 1 43 Zn 0.93495710 0.32889391 0.25186938 2 44 O 0.23570381 0.32819103 0.25205857 1 45 Zn 0.43094965 0.32837512 0.25199791 2 46 O 0.73626371 0.99426854 0.25208174 1 47 Zn 0.93153067 0.99515113 0.25187490 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 0.72935757 0.28601828 0.44468689 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: 83 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 1.2755 D Electric field for dipole correction = -0.000000 -0.000000 -0.000615 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.7898 -92230.8444 -92230.8529 0.0265 -3.4919 Dipole moment in unit cell = -0.0000 -0.0000 -1.4885 D Electric field for dipole correction = 0.000000 0.000000 0.000717 Ry/Bohr/e siesta: 2 -92231.0217 -92230.7501 -92230.7584 0.0614 -3.5998 Dipole moment in unit cell = 0.0000 0.0000 0.9580 D Electric field for dipole correction = -0.000000 -0.000000 -0.000462 Ry/Bohr/e siesta: 3 -92230.7856 -92230.8377 -92230.8464 0.0198 -3.4881 Dipole moment in unit cell = 0.0000 0.0000 0.9451 D Electric field for dipole correction = -0.000000 -0.000000 -0.000456 Ry/Bohr/e siesta: 4 -92230.7854 -92230.8366 -92230.8451 0.0192 -3.4885 Dipole moment in unit cell = 0.0000 0.0000 0.9650 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 5 -92230.7843 -92230.8059 -92230.8143 0.0068 -3.5061 Dipole moment in unit cell = 0.0000 0.0000 0.8895 D Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e siesta: 6 -92230.7843 -92230.8043 -92230.8127 0.0064 -3.5026 Dipole moment in unit cell = 0.0000 0.0000 0.9370 D Electric field for dipole correction = -0.000000 -0.000000 -0.000452 Ry/Bohr/e siesta: 7 -92230.7836 -92230.7884 -92230.7969 0.0051 -3.4963 Dipole moment in unit cell = 0.0000 0.0000 0.9558 D Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e siesta: 8 -92230.7835 -92230.7880 -92230.7965 0.0046 -3.4965 Dipole moment in unit cell = 0.0000 0.0000 0.9654 D Electric field for dipole correction = -0.000000 -0.000000 -0.000465 Ry/Bohr/e siesta: 9 -92230.7832 -92230.7827 -92230.7911 0.0007 -3.4972 Dipole moment in unit cell = 0.0000 0.0000 0.9701 D Electric field for dipole correction = -0.000000 -0.000000 -0.000468 Ry/Bohr/e siesta: 10 -92230.7832 -92230.7828 -92230.7912 0.0006 -3.4973 Dipole moment in unit cell = 0.0000 0.0000 0.9665 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: 11 -92230.7832 -92230.7826 -92230.7911 0.0002 -3.4969 Dipole moment in unit cell = 0.0000 0.0000 0.9614 D Electric field for dipole correction = -0.000000 -0.000000 -0.000463 Ry/Bohr/e siesta: E_KS(eV) = -92230.7827 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.286293 -4.893220 -1.174926 ---------------------------------------- Max 1.388501 Res 0.352339 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.727772 constrained Stress-tensor-Voigt (kbar): -23.28 -32.55 -15.33 -0.17 -0.39 0.78 (Free)E + p*V (eV/cell) -92185.7806 Target enthalpy (eV/cell) -92230.7911 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 0.474 0.211 1.978 1.982 1.972 1.979 1.971 0.007 0.003 0.002 0.002 0.008 0.235 0.180 0.226 2 11.213 0.461 0.214 1.979 1.980 1.973 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.234 0.178 0.222 3 11.281 0.492 0.223 1.977 1.983 1.972 1.974 1.969 0.008 0.003 0.002 0.004 0.009 0.238 0.190 0.236 4 11.205 0.484 0.194 1.981 1.973 1.976 1.984 1.973 0.007 0.006 0.003 0.003 0.009 0.236 0.162 0.215 5 11.233 0.474 0.212 1.979 1.982 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.220 0.470 0.211 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.176 0.222 13 11.214 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.227 0.395 0.215 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.223 17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.002 0.006 0.007 0.004 0.005 0.242 0.243 0.221 19 11.209 0.397 0.217 1.983 1.974 1.974 1.980 1.975 0.004 0.007 0.008 0.006 0.005 0.220 0.238 0.220 21 11.218 0.346 0.246 1.983 1.973 1.977 1.983 1.972 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.225 23 11.213 0.386 0.231 1.983 1.975 1.970 1.979 1.975 0.004 0.007 0.008 0.006 0.006 0.221 0.239 0.224 25 11.190 0.366 0.227 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.225 26 11.198 0.370 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.228 27 11.206 0.378 0.222 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.204 0.370 0.227 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.227 0.229 29 11.193 0.369 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.226 30 11.202 0.369 0.227 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 37 11.202 0.392 0.209 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 39 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 41 11.202 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 43 11.194 0.384 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.225 45 11.198 0.387 0.212 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.225 47 11.202 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 49 11.172 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 0.228 0.225 50 11.172 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 0.225 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 0.234 0.228 0.225 52 11.169 0.323 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 53 11.174 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 54 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 63 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 0.227 0.228 0.230 65 11.156 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 0.228 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 0.228 0.230 69 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 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 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 0.480 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 0.169 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 0.480 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 11.209 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 6.781 1.893 -0.050 1.699 1.849 1.661 -0.085 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.776 1.889 -0.048 1.705 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.758 1.846 -0.031 1.756 1.763 1.676 -0.097 -0.099 -0.083 0.007 0.003 0.006 0.006 0.005 10 6.771 1.898 -0.054 1.706 1.863 1.622 -0.085 -0.135 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.766 1.896 -0.050 1.696 1.826 1.660 -0.085 -0.129 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.777 1.889 -0.048 1.706 1.842 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.820 1.874 -0.052 1.733 1.728 1.815 -0.097 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 16 6.811 1.871 -0.049 1.722 1.756 1.785 -0.095 -0.104 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.813 1.872 -0.050 1.732 1.741 1.790 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.794 1.870 -0.047 1.730 1.758 1.752 -0.094 -0.105 -0.103 0.008 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.733 1.730 1.816 -0.096 -0.102 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.792 1.869 -0.046 1.728 1.754 1.755 -0.094 -0.104 -0.104 0.008 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.767 1.743 1.761 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.799 1.864 -0.044 1.761 1.729 1.764 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.805 1.861 -0.043 1.768 1.742 1.755 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.810 1.863 -0.045 1.773 1.726 1.772 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.045 1.767 1.742 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.812 1.862 -0.045 1.774 1.727 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.821 1.860 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.820 1.858 -0.043 1.756 1.758 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 42 6.821 1.860 -0.044 1.759 1.755 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.859 -0.045 1.762 1.764 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.820 1.859 -0.043 1.753 1.758 1.773 -0.100 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.820 1.858 -0.043 1.755 1.758 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.832 1.857 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 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 59 6.835 1.858 -0.045 1.770 1.754 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 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 70 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 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.591 1.720 0.007 0.136 0.355 0.155 0.012 0.018 0.015 0.014 0.044 0.051 0.042 0.022 mulliken: Qtot = 867.000 cgvc: Finished line minimization 32. Mean atomic displacement = 0.0307 * Maximum dynamic memory allocated = 938 MB siesta: ============================== Begin CG move = 83 ============================== outcoor: Atomic coordinates (fractional): 1.00471926 0.66113349 0.37364459 1 1 Zn 0.50528051 0.66237876 0.37715537 1 2 Zn 1.02274291 0.32934724 0.37348826 1 3 Zn 0.46611475 0.32843847 0.37967298 1 4 Zn 1.00458460 0.99587374 0.37355962 1 5 Zn 0.50563917 0.99470083 0.37692857 1 6 Zn 0.68514055 0.66148125 0.38980948 2 7 O 0.18346956 0.66369408 0.38704249 2 8 O 0.66253045 0.32789357 0.39187667 2 9 O 0.20457689 0.32854894 0.38505854 2 10 O 0.68632764 1.00342932 0.38990352 2 11 O 0.18343168 0.99301996 0.38704649 2 12 O 0.23592217 0.15253949 0.35240435 1 13 Zn 0.43145771 0.15739567 0.34906494 2 14 O 0.73544187 0.82956558 0.35639920 1 15 Zn 0.92774964 0.82852588 0.34916028 2 16 O 0.23519742 0.82844105 0.35305522 1 17 Zn 0.43105843 0.82901894 0.35159283 2 18 O 0.73451498 0.50321448 0.35284110 1 19 Zn 0.92770404 0.49039128 0.35021004 2 20 O 0.23625259 0.50399072 0.35237880 1 21 Zn 0.43165999 0.49997021 0.34909020 2 22 O 0.73516870 0.16114002 0.35196912 1 23 Zn 0.92990570 0.16796653 0.34964718 2 24 O 0.49330914 0.16297964 0.28344901 1 25 Zn 0.99243531 0.82827327 0.28337182 1 26 Zn 0.49387330 0.82827596 0.28642447 1 27 Zn 0.99250615 0.49585456 0.28372754 1 28 Zn 0.49328962 0.49397508 0.28345755 1 29 Zn 0.99349633 0.16079901 0.28334134 1 30 Zn 0.18515047 0.15988594 0.28671756 2 31 O 0.68636987 0.82887031 0.28928972 2 32 O 0.18545416 0.82841611 0.28666790 2 33 O 0.68552424 0.49382727 0.28767394 2 34 O 0.18442786 0.49674925 0.28678316 2 35 O 0.68558335 0.16378030 0.28736546 2 36 O 0.24422644 0.99421201 0.25178567 1 37 Zn 0.43674238 0.99341063 0.25242592 2 38 O 0.73620315 0.66238865 0.25217405 1 39 Zn 0.93067942 0.66159461 0.25184881 2 40 O 0.24416632 0.66221404 0.25180039 1 41 Zn 0.43647836 0.66313266 0.25247809 2 42 O 0.74320808 0.32861848 0.25183146 1 43 Zn 0.93514420 0.32865468 0.25186032 2 44 O 0.23480969 0.32853539 0.25203765 1 45 Zn 0.43016371 0.32821764 0.25184370 2 46 O 0.73642257 0.99429443 0.25214146 1 47 Zn 0.93081861 0.99535389 0.25182783 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 0.73892581 0.27933840 0.44228884 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: 84 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 0.1978 D Electric field for dipole correction = -0.000000 -0.000000 -0.000095 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8593 -92230.7591 -92230.7675 0.0716 -3.5413 Dipole moment in unit cell = 0.0000 0.0000 5.6550 D Electric field for dipole correction = -0.000000 -0.000000 -0.002726 Ry/Bohr/e siesta: 2 -92231.5274 -92230.6462 -92230.6547 0.1587 -3.7306 Dipole moment in unit cell = 0.0000 0.0000 1.0896 D Electric field for dipole correction = -0.000000 -0.000000 -0.000525 Ry/Bohr/e siesta: 3 -92230.8333 -92230.7689 -92230.7864 0.0495 -3.5411 Dipole moment in unit cell = 0.0000 0.0000 1.0356 D Electric field for dipole correction = -0.000000 -0.000000 -0.000499 Ry/Bohr/e siesta: 4 -92230.8328 -92230.7690 -92230.7774 0.0503 -3.5398 Dipole moment in unit cell = 0.0000 0.0000 0.8835 D Electric field for dipole correction = -0.000000 -0.000000 -0.000426 Ry/Bohr/e siesta: 5 -92230.8260 -92230.7880 -92230.7964 0.0190 -3.4988 Dipole moment in unit cell = 0.0000 0.0000 0.8473 D Electric field for dipole correction = -0.000000 -0.000000 -0.000408 Ry/Bohr/e siesta: 6 -92230.8280 -92230.7903 -92230.7987 0.0162 -3.4936 Dipole moment in unit cell = 0.0000 0.0000 0.9402 D Electric field for dipole correction = -0.000000 -0.000000 -0.000453 Ry/Bohr/e siesta: 7 -92230.8233 -92230.8046 -92230.8130 0.0086 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 0.8593 D Electric field for dipole correction = -0.000000 -0.000000 -0.000414 Ry/Bohr/e siesta: 8 -92230.8233 -92230.8060 -92230.8145 0.0085 -3.5163 Dipole moment in unit cell = 0.0000 0.0000 0.8246 D Electric field for dipole correction = -0.000000 -0.000000 -0.000397 Ry/Bohr/e siesta: 9 -92230.8220 -92230.8141 -92230.8225 0.0023 -3.5193 Dipole moment in unit cell = 0.0000 0.0000 0.7924 D Electric field for dipole correction = -0.000000 -0.000000 -0.000382 Ry/Bohr/e siesta: 10 -92230.8221 -92230.8154 -92230.8238 0.0020 -3.5185 Dipole moment in unit cell = 0.0000 0.0000 0.8006 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 11 -92230.8218 -92230.8180 -92230.8264 0.0008 -3.5190 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: 12 -92230.8219 -92230.8181 -92230.8265 0.0007 -3.5189 Dipole moment in unit cell = 0.0000 0.0000 0.8017 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 13 -92230.8218 -92230.8198 -92230.8282 0.0003 -3.5181 Dipole moment in unit cell = 0.0000 0.0000 0.8049 D Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e siesta: E_KS(eV) = -92230.8201 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.103729 -4.899733 -1.700083 ---------------------------------------- Max 1.389054 Res 0.349475 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.521699 constrained Stress-tensor-Voigt (kbar): -23.15 -32.23 -15.81 -0.04 -0.16 0.71 (Free)E + p*V (eV/cell) -92185.8013 Target enthalpy (eV/cell) -92230.8285 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 0.471 0.212 1.978 1.982 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.179 0.226 2 11.213 0.462 0.214 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.234 0.177 0.222 3 11.282 0.491 0.223 1.977 1.983 1.972 1.973 1.969 0.008 0.004 0.003 0.005 0.009 0.237 0.192 0.237 4 11.208 0.496 0.187 1.981 1.974 1.977 1.985 1.974 0.007 0.006 0.003 0.003 0.009 0.235 0.160 0.213 5 11.231 0.471 0.213 1.979 1.982 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.217 0.467 0.212 1.978 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.176 0.221 13 11.215 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.226 0.393 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.224 17 11.216 0.369 0.228 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.220 19 11.214 0.407 0.214 1.983 1.974 1.974 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.238 0.220 21 11.215 0.344 0.247 1.983 1.973 1.977 1.983 1.972 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.218 0.386 0.235 1.983 1.975 1.970 1.978 1.975 0.004 0.007 0.007 0.006 0.006 0.221 0.240 0.225 25 11.193 0.371 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.224 0.225 26 11.202 0.376 0.221 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.229 27 11.205 0.376 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.373 0.225 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.229 29 11.196 0.375 0.223 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.226 30 11.202 0.369 0.227 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 37 11.200 0.388 0.211 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 39 11.204 0.398 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.200 0.389 0.211 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 43 11.194 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.230 0.226 45 11.196 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.201 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.225 49 11.171 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 0.228 0.225 50 11.171 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 0.225 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 0.225 52 11.169 0.323 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 53 11.174 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.225 54 11.171 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 0.228 0.225 61 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 63 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 0.227 0.228 0.230 65 11.156 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 0.228 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 0.228 0.230 69 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 0.228 0.229 71 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 0.230 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 11.193 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 0.244 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 11.193 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 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 0.480 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 0.169 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 0.480 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 11.209 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 6.779 1.892 -0.049 1.695 1.851 1.661 -0.084 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.705 1.843 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.780 1.852 -0.036 1.759 1.783 1.690 -0.098 -0.109 -0.087 0.007 0.004 0.006 0.006 0.005 10 6.769 1.899 -0.053 1.705 1.863 1.621 -0.085 -0.135 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.761 1.897 -0.050 1.694 1.818 1.660 -0.084 -0.126 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.705 1.843 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.874 -0.052 1.731 1.729 1.813 -0.096 -0.101 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.811 1.871 -0.050 1.723 1.756 1.785 -0.095 -0.104 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.814 1.872 -0.050 1.733 1.740 1.792 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.795 1.870 -0.047 1.731 1.758 1.753 -0.095 -0.105 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.819 1.875 -0.052 1.731 1.730 1.813 -0.096 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.790 1.869 -0.046 1.729 1.753 1.754 -0.094 -0.104 -0.104 0.008 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.767 1.743 1.760 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.798 1.864 -0.043 1.760 1.729 1.764 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.767 1.741 1.754 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.808 1.863 -0.045 1.773 1.723 1.772 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.045 1.767 1.743 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.812 1.863 -0.045 1.774 1.725 1.774 -0.107 -0.100 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.819 1.858 -0.043 1.756 1.757 1.770 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.760 1.757 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.860 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.818 1.859 -0.043 1.753 1.757 1.772 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.819 1.858 -0.043 1.756 1.758 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.831 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 56 6.833 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.831 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 58 6.831 1.858 -0.045 1.769 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.771 1.754 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.781 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 6.843 1.859 -0.048 1.768 1.781 1.772 -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 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.580 1.673 0.009 0.146 0.345 0.177 0.015 0.012 0.019 0.018 0.044 0.052 0.043 0.026 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 939 MB siesta: ============================== Begin CG move = 84 ============================== outcoor: Atomic coordinates (fractional): 1.00471905 0.66114889 0.37364507 1 1 Zn 0.50520277 0.66232456 0.37715215 1 2 Zn 1.02278584 0.32936016 0.37341680 1 3 Zn 0.46602904 0.32847863 0.37965006 1 4 Zn 1.00461179 0.99580843 0.37355184 1 5 Zn 0.50554868 0.99477004 0.37694082 1 6 Zn 0.68504152 0.66141199 0.38982847 2 7 O 0.18347683 0.66371520 0.38705274 2 8 O 0.66224291 0.32814934 0.39155527 2 9 O 0.20442910 0.32851747 0.38505446 2 10 O 0.68625123 1.00334975 0.38985825 2 11 O 0.18340581 0.99302967 0.38705577 2 12 O 0.23590936 0.15259091 0.35240835 1 13 Zn 0.43145278 0.15755810 0.34905297 2 14 O 0.73538977 0.82948769 0.35637489 1 15 Zn 0.92775510 0.82851827 0.34915638 2 16 O 0.23521293 0.82841574 0.35301595 1 17 Zn 0.43100426 0.82897336 0.35160612 2 18 O 0.73444902 0.50338755 0.35280407 1 19 Zn 0.92754361 0.49044832 0.35019468 2 20 O 0.23621411 0.50396990 0.35238519 1 21 Zn 0.43173261 0.49986818 0.34909934 2 22 O 0.73525964 0.16100545 0.35196053 1 23 Zn 0.92992922 0.16798442 0.34962744 2 24 O 0.49329443 0.16291479 0.28347158 1 25 Zn 0.99246268 0.82827204 0.28334963 1 26 Zn 0.49395498 0.82825757 0.28639991 1 27 Zn 0.99253900 0.49585542 0.28370109 1 28 Zn 0.49328632 0.49393191 0.28347634 1 29 Zn 0.99351574 0.16085628 0.28330818 1 30 Zn 0.18519553 0.15990666 0.28672549 2 31 O 0.68645357 0.82885225 0.28926052 2 32 O 0.18534756 0.82840330 0.28667009 2 33 O 0.68549164 0.49387783 0.28767263 2 34 O 0.18444266 0.49675806 0.28677629 2 35 O 0.68558025 0.16372610 0.28738234 2 36 O 0.24415417 0.99421802 0.25178161 1 37 Zn 0.43683442 0.99344520 0.25243876 2 38 O 0.73621961 0.66245127 0.25215712 1 39 Zn 0.93076486 0.66155450 0.25187676 2 40 O 0.24407102 0.66221447 0.25179212 1 41 Zn 0.43655717 0.66313308 0.25248538 2 42 O 0.74319189 0.32864319 0.25183025 1 43 Zn 0.93511364 0.32869376 0.25186180 2 44 O 0.23495575 0.32847914 0.25204107 1 45 Zn 0.43029210 0.32824337 0.25186889 2 46 O 0.73639662 0.99429020 0.25213170 1 47 Zn 0.93093493 0.99532077 0.25183552 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 0.73736277 0.28042961 0.44268058 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: 85 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 0.9886 D Electric field for dipole correction = -0.000000 -0.000000 -0.000476 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8247 -92230.8250 -92230.8334 0.0246 -3.5125 Dipole moment in unit cell = -0.0000 -0.0000 -0.5375 D Electric field for dipole correction = 0.000000 0.000000 0.000259 Ry/Bohr/e siesta: 2 -92230.8947 -92230.8156 -92230.8240 0.0374 -3.5390 Dipole moment in unit cell = 0.0000 0.0000 0.8401 D Electric field for dipole correction = -0.000000 -0.000000 -0.000405 Ry/Bohr/e siesta: 3 -92230.8239 -92230.8251 -92230.8338 0.0221 -3.5110 Dipole moment in unit cell = 0.0000 0.0000 0.8193 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: 4 -92230.8239 -92230.8252 -92230.8336 0.0213 -3.5111 Dipole moment in unit cell = 0.0000 0.0000 0.8173 D Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e siesta: 5 -92230.8237 -92230.8239 -92230.8323 0.0089 -3.5214 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: 6 -92230.8237 -92230.8238 -92230.8323 0.0074 -3.5184 Dipole moment in unit cell = 0.0000 0.0000 0.8135 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: 7 -92230.8235 -92230.8234 -92230.8318 0.0024 -3.5155 Dipole moment in unit cell = 0.0000 0.0000 0.8308 D Electric field for dipole correction = -0.000000 -0.000000 -0.000400 Ry/Bohr/e siesta: 8 -92230.8234 -92230.8233 -92230.8317 0.0017 -3.5159 Dipole moment in unit cell = 0.0000 0.0000 0.8277 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: 9 -92230.8234 -92230.8232 -92230.8317 0.0004 -3.5150 Dipole moment in unit cell = 0.0000 0.0000 0.8273 D Electric field for dipole correction = -0.000000 -0.000000 -0.000399 Ry/Bohr/e siesta: E_KS(eV) = -92230.8233 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 5.184364 -4.902319 -1.648342 ---------------------------------------- Max 1.388954 Res 0.347803 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.364561 constrained Stress-tensor-Voigt (kbar): -23.13 -32.29 -15.73 -0.06 -0.20 0.73 (Free)E + p*V (eV/cell) -92185.8283 Target enthalpy (eV/cell) -92230.8317 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 0.472 0.212 1.978 1.982 1.972 1.979 1.971 0.007 0.003 0.002 0.002 0.008 0.234 0.179 0.226 2 11.213 0.461 0.214 1.979 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.234 0.177 0.222 3 11.282 0.491 0.223 1.977 1.983 1.972 1.973 1.969 0.008 0.004 0.003 0.005 0.009 0.237 0.191 0.237 4 11.207 0.494 0.188 1.981 1.973 1.977 1.985 1.974 0.007 0.006 0.003 0.003 0.009 0.235 0.160 0.213 5 11.231 0.471 0.213 1.979 1.982 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.226 6 11.217 0.468 0.212 1.978 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.235 0.176 0.221 13 11.215 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.227 0.393 0.216 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.224 17 11.216 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.220 19 11.213 0.405 0.214 1.983 1.974 1.974 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.219 0.238 0.220 21 11.216 0.345 0.247 1.983 1.973 1.977 1.983 1.972 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 23 11.217 0.386 0.235 1.983 1.975 1.970 1.978 1.975 0.004 0.007 0.007 0.006 0.006 0.221 0.240 0.225 25 11.193 0.370 0.225 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.225 26 11.202 0.375 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.229 27 11.205 0.376 0.222 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.230 28 11.205 0.373 0.225 1.980 1.974 1.978 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.238 0.226 0.229 29 11.196 0.374 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.226 30 11.202 0.369 0.227 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 37 11.200 0.389 0.211 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 39 11.203 0.398 0.205 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.201 0.389 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 43 11.194 0.383 0.213 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.230 0.226 45 11.196 0.385 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.202 0.396 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.225 49 11.171 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 0.228 0.225 50 11.171 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 0.225 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 0.225 52 11.169 0.323 0.246 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 53 11.174 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.225 54 11.171 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 0.228 0.225 61 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 63 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 0.227 0.228 0.230 65 11.156 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 0.228 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 0.228 0.230 69 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 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 0.230 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 11.193 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 0.244 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 11.193 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 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 0.480 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 0.169 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 0.480 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 11.209 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 6.780 1.892 -0.049 1.695 1.851 1.661 -0.084 -0.139 -0.078 0.007 0.006 0.007 0.007 0.005 8 6.777 1.888 -0.048 1.705 1.843 1.650 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.776 1.851 -0.035 1.758 1.780 1.687 -0.098 -0.107 -0.086 0.007 0.004 0.006 0.006 0.005 10 6.769 1.899 -0.053 1.705 1.863 1.621 -0.085 -0.135 -0.076 0.008 0.006 0.006 0.006 0.005 11 6.762 1.897 -0.050 1.694 1.820 1.660 -0.084 -0.126 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.778 1.888 -0.048 1.705 1.843 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.819 1.874 -0.052 1.731 1.729 1.813 -0.096 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.811 1.871 -0.050 1.722 1.756 1.785 -0.095 -0.104 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.814 1.872 -0.050 1.733 1.740 1.791 -0.095 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.795 1.870 -0.047 1.731 1.758 1.753 -0.095 -0.105 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.820 1.875 -0.052 1.732 1.730 1.813 -0.096 -0.101 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.791 1.869 -0.046 1.729 1.753 1.754 -0.094 -0.104 -0.104 0.008 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.767 1.743 1.760 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.798 1.864 -0.043 1.760 1.729 1.764 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.861 -0.043 1.767 1.741 1.754 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.809 1.863 -0.045 1.773 1.724 1.772 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.045 1.767 1.743 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.812 1.863 -0.045 1.774 1.725 1.774 -0.107 -0.100 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.819 1.858 -0.043 1.756 1.757 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.760 1.757 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.860 -0.045 1.762 1.763 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.819 1.859 -0.043 1.753 1.757 1.772 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.819 1.858 -0.043 1.756 1.758 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.831 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 56 6.833 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.831 1.858 -0.045 1.769 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.754 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 6.843 1.859 -0.048 1.768 1.781 1.772 -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 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.582 1.681 0.009 0.145 0.347 0.173 0.015 0.013 0.018 0.017 0.044 0.052 0.043 0.025 mulliken: Qtot = 867.000 cgvc: Finished line minimization 33. Mean atomic displacement = 0.0257 * Maximum dynamic memory allocated = 940 MB siesta: ============================== Begin CG move = 85 ============================== outcoor: Atomic coordinates (fractional): 1.00477269 0.66160275 0.37374263 1 1 Zn 0.50545332 0.66250312 0.37708257 1 2 Zn 1.02385844 0.32847397 0.37421528 1 3 Zn 0.46614255 0.32834435 0.37991990 1 4 Zn 1.00453351 0.99562555 0.37375850 1 5 Zn 0.50641293 0.99443035 0.37705071 1 6 Zn 0.68665002 0.66092091 0.38950059 2 7 O 0.18352203 0.66361346 0.38705179 2 8 O 0.66262787 0.32839946 0.39159819 2 9 O 0.20569210 0.32842583 0.38490662 2 10 O 0.68749360 1.00418586 0.39006281 2 11 O 0.18333489 0.99292295 0.38711012 2 12 O 0.23621337 0.15285142 0.35229723 1 13 Zn 0.43249453 0.15709015 0.34918455 2 14 O 0.73566493 0.83025616 0.35632021 1 15 Zn 0.92819479 0.82870552 0.34918975 2 16 O 0.23577626 0.82829298 0.35318099 1 17 Zn 0.43117658 0.82880160 0.35153854 2 18 O 0.73532544 0.50269631 0.35300942 1 19 Zn 0.92927814 0.48970531 0.35046262 2 20 O 0.23623797 0.50389055 0.35230440 1 21 Zn 0.43255067 0.49967911 0.34917260 2 22 O 0.73524060 0.16128377 0.35179105 1 23 Zn 0.92983553 0.16807309 0.35006191 2 24 O 0.49311739 0.16259432 0.28326778 1 25 Zn 0.99279576 0.82834915 0.28335944 1 26 Zn 0.49368957 0.82829942 0.28636224 1 27 Zn 0.99234574 0.49603788 0.28368322 1 28 Zn 0.49333809 0.49389130 0.28331938 1 29 Zn 0.99343706 0.16059497 0.28348904 1 30 Zn 0.18480737 0.15999689 0.28660484 2 31 O 0.68542962 0.82893541 0.28951858 2 32 O 0.18596260 0.82840427 0.28675781 2 33 O 0.68593545 0.49307009 0.28802277 2 34 O 0.18432204 0.49679978 0.28675937 2 35 O 0.68567628 0.16424802 0.28747302 2 36 O 0.24379976 0.99443937 0.25176487 1 37 Zn 0.43659516 0.99345281 0.25239975 2 38 O 0.73577835 0.66274735 0.25226581 1 39 Zn 0.92998479 0.66164007 0.25179357 2 40 O 0.24366295 0.66207553 0.25182176 1 41 Zn 0.43649540 0.66334760 0.25239851 2 42 O 0.74377472 0.32866057 0.25165272 1 43 Zn 0.93542968 0.32830097 0.25197483 2 44 O 0.23671825 0.32843924 0.25203075 1 45 Zn 0.42992844 0.32855181 0.25176977 2 46 O 0.73601994 0.99374136 0.25220951 1 47 Zn 0.92999127 0.99531716 0.25185749 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 0.74551331 0.27401178 0.44110930 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: 86 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 0.3120 D Electric field for dipole correction = -0.000000 -0.000000 -0.000150 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8713 -92230.6901 -92230.6985 0.0361 -3.5241 Dipole moment in unit cell = 0.0000 0.0000 5.4646 D Electric field for dipole correction = -0.000000 -0.000000 -0.002634 Ry/Bohr/e siesta: 2 -92231.4782 -92230.7195 -92230.7280 0.1859 -3.7792 Dipole moment in unit cell = 0.0000 0.0000 0.9507 D Electric field for dipole correction = -0.000000 -0.000000 -0.000458 Ry/Bohr/e siesta: 3 -92230.8583 -92230.7106 -92230.7366 0.0267 -3.5307 Dipole moment in unit cell = 0.0000 0.0000 0.9236 D Electric field for dipole correction = -0.000000 -0.000000 -0.000445 Ry/Bohr/e siesta: 4 -92230.8579 -92230.7112 -92230.7196 0.0267 -3.5297 Dipole moment in unit cell = 0.0000 0.0000 0.7826 D Electric field for dipole correction = -0.000000 -0.000000 -0.000377 Ry/Bohr/e siesta: 5 -92230.8568 -92230.8028 -92230.8112 0.0103 -3.4983 Dipole moment in unit cell = 0.0000 0.0000 0.8177 D Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e siesta: 6 -92230.8570 -92230.8068 -92230.8153 0.0113 -3.4987 Dipole moment in unit cell = 0.0000 0.0000 0.7854 D Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e siesta: 7 -92230.8542 -92230.8369 -92230.8453 0.0061 -3.5152 Dipole moment in unit cell = 0.0000 0.0000 0.8505 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 8 -92230.8539 -92230.8381 -92230.8465 0.0059 -3.5179 Dipole moment in unit cell = 0.0000 0.0000 0.8122 D Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e siesta: 9 -92230.8532 -92230.8487 -92230.8571 0.0008 -3.5172 Dipole moment in unit cell = 0.0000 0.0000 0.8131 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: 10 -92230.8532 -92230.8491 -92230.8575 0.0008 -3.5173 Dipole moment in unit cell = 0.0000 0.0000 0.8130 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: 11 -92230.8532 -92230.8513 -92230.8597 0.0005 -3.5170 Dipole moment in unit cell = 0.0000 0.0000 0.8102 D Electric field for dipole correction = -0.000000 -0.000000 -0.000391 Ry/Bohr/e siesta: E_KS(eV) = -92230.8517 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.626047 -4.839224 -1.792555 ---------------------------------------- Max 1.389044 Res 0.347030 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.188125 constrained Stress-tensor-Voigt (kbar): -22.91 -32.04 -15.50 -0.05 -0.32 0.88 (Free)E + p*V (eV/cell) -92186.2998 Target enthalpy (eV/cell) -92230.8602 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 0.470 0.212 1.978 1.982 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.179 0.226 2 11.215 0.464 0.212 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.234 0.176 0.222 3 11.281 0.489 0.224 1.977 1.983 1.972 1.972 1.969 0.008 0.004 0.003 0.005 0.009 0.237 0.192 0.238 4 11.204 0.493 0.187 1.981 1.974 1.977 1.985 1.974 0.007 0.006 0.003 0.002 0.009 0.235 0.159 0.214 5 11.230 0.469 0.215 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.227 6 11.219 0.470 0.211 1.978 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.175 0.221 13 11.217 0.351 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.224 15 11.227 0.392 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.224 17 11.215 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.220 19 11.210 0.401 0.216 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.220 0.238 0.220 21 11.215 0.346 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.224 23 11.214 0.375 0.242 1.983 1.975 1.969 1.978 1.975 0.004 0.007 0.007 0.006 0.006 0.221 0.240 0.226 25 11.194 0.373 0.224 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.224 0.225 26 11.205 0.380 0.219 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.229 27 11.201 0.371 0.225 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.227 0.229 28 11.205 0.376 0.223 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.229 29 11.197 0.377 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.224 0.226 30 11.202 0.372 0.226 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.229 37 11.200 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.206 0.402 0.204 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.201 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.194 0.383 0.214 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.226 45 11.194 0.382 0.214 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.203 0.398 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 49 11.172 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 0.228 0.225 50 11.171 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 0.225 51 11.172 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 0.228 0.225 52 11.169 0.324 0.245 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 53 11.173 0.332 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.228 0.225 54 11.172 0.331 0.241 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 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 63 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 0.227 0.228 0.230 65 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 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 0.228 0.230 69 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 71 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 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 0.480 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 0.169 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 0.480 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 11.209 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 6.779 1.891 -0.049 1.692 1.855 1.661 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.007 0.005 8 6.778 1.888 -0.048 1.705 1.844 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.769 1.848 -0.034 1.757 1.769 1.688 -0.098 -0.103 -0.086 0.007 0.004 0.005 0.006 0.005 10 6.772 1.898 -0.054 1.707 1.863 1.623 -0.085 -0.134 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.757 1.897 -0.050 1.693 1.813 1.661 -0.084 -0.123 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.777 1.888 -0.047 1.705 1.843 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.817 1.874 -0.051 1.731 1.728 1.813 -0.096 -0.101 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.723 1.756 1.786 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.872 -0.050 1.734 1.740 1.791 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.793 1.870 -0.046 1.729 1.755 1.755 -0.094 -0.104 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.818 1.875 -0.052 1.730 1.728 1.814 -0.096 -0.101 -0.116 0.008 0.006 0.006 0.008 0.006 24 6.788 1.869 -0.046 1.729 1.750 1.752 -0.094 -0.103 -0.103 0.008 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.768 1.744 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.799 1.864 -0.044 1.761 1.729 1.765 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.802 1.861 -0.043 1.766 1.742 1.753 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.806 1.863 -0.044 1.772 1.723 1.770 -0.106 -0.101 -0.104 0.007 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.045 1.767 1.743 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.811 1.862 -0.044 1.775 1.724 1.773 -0.107 -0.100 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.823 1.860 -0.045 1.759 1.757 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.757 1.757 1.769 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.759 1.756 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.860 -0.045 1.761 1.763 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.822 1.859 -0.044 1.755 1.760 1.771 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.757 1.757 1.769 -0.101 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.831 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.833 1.858 -0.045 1.770 1.750 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.831 1.857 -0.045 1.768 1.757 1.777 -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 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.769 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.833 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 6.843 1.859 -0.048 1.768 1.780 1.772 -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 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.601 1.677 0.008 0.152 0.340 0.188 0.015 0.012 0.020 0.020 0.044 0.053 0.043 0.029 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 941 MB siesta: ============================== Begin CG move = 86 ============================== outcoor: Atomic coordinates (fractional): 1.00483598 0.66213818 0.37385772 1 1 Zn 0.50574892 0.66271377 0.37700048 1 2 Zn 1.02512381 0.32742851 0.37515726 1 3 Zn 0.46627645 0.32818593 0.38023823 1 4 Zn 1.00444117 0.99540981 0.37400230 1 5 Zn 0.50743252 0.99402961 0.37718035 1 6 Zn 0.68854761 0.66034156 0.38911378 2 7 O 0.18357536 0.66349343 0.38705066 2 8 O 0.66308202 0.32869454 0.39164882 2 9 O 0.20718211 0.32831772 0.38473221 2 10 O 0.68895924 1.00517224 0.39030414 2 11 O 0.18325123 0.99279706 0.38717424 2 12 O 0.23657202 0.15315875 0.35216614 1 13 Zn 0.43372351 0.15653809 0.34933977 2 14 O 0.73598954 0.83116274 0.35625571 1 15 Zn 0.92871351 0.82892642 0.34922913 2 16 O 0.23644084 0.82814816 0.35337570 1 17 Zn 0.43137987 0.82859897 0.35145881 2 18 O 0.73635937 0.50188084 0.35325168 1 19 Zn 0.93132440 0.48882877 0.35077870 2 20 O 0.23626612 0.50379694 0.35220910 1 21 Zn 0.43351576 0.49945605 0.34925902 2 22 O 0.73521815 0.16161210 0.35159111 1 23 Zn 0.92972500 0.16817769 0.35057446 2 24 O 0.49290854 0.16221625 0.28302736 1 25 Zn 0.99318871 0.82844012 0.28337102 1 26 Zn 0.49337647 0.82834879 0.28631780 1 27 Zn 0.99211774 0.49625313 0.28366214 1 28 Zn 0.49339916 0.49384340 0.28313422 1 29 Zn 0.99334425 0.16028668 0.28370240 1 30 Zn 0.18434944 0.16010333 0.28646250 2 31 O 0.68422163 0.82903351 0.28982303 2 32 O 0.18668818 0.82840541 0.28686129 2 33 O 0.68645903 0.49211717 0.28843584 2 34 O 0.18417974 0.49684899 0.28673940 2 35 O 0.68578956 0.16486374 0.28758001 2 36 O 0.24338165 0.99470050 0.25174511 1 37 Zn 0.43631289 0.99346179 0.25235373 2 38 O 0.73525779 0.66309664 0.25239403 1 39 Zn 0.92906451 0.66174103 0.25169542 2 40 O 0.24318154 0.66191163 0.25185674 1 41 Zn 0.43642254 0.66360067 0.25229603 2 42 O 0.74446230 0.32868108 0.25144328 1 43 Zn 0.93580253 0.32783759 0.25210817 2 44 O 0.23879750 0.32839218 0.25201857 1 45 Zn 0.42949942 0.32891570 0.25165282 2 46 O 0.73557556 0.99309388 0.25230129 1 47 Zn 0.92887802 0.99531289 0.25188341 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 0.75512869 0.26644051 0.43925562 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: 87 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 0.2373 D Electric field for dipole correction = -0.000000 -0.000000 -0.000114 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8617 -92230.6322 -92230.6406 0.0448 -3.5278 Dipole moment in unit cell = 0.0000 0.0000 6.0677 D Electric field for dipole correction = -0.000000 -0.000000 -0.002924 Ry/Bohr/e siesta: 2 -92231.7449 -92230.6695 -92230.6780 0.2613 -3.7849 Dipole moment in unit cell = 0.0000 0.0000 0.7308 D Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e siesta: 3 -92230.8460 -92230.6506 -92230.6728 0.0386 -3.5288 Dipole moment in unit cell = 0.0000 0.0000 0.9007 D Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e siesta: 4 -92230.8447 -92230.6586 -92230.6670 0.0361 -3.5311 Dipole moment in unit cell = 0.0000 0.0000 1.0302 D Electric field for dipole correction = -0.000000 -0.000000 -0.000497 Ry/Bohr/e siesta: 5 -92230.8414 -92230.7139 -92230.7223 0.0232 -3.5196 Dipole moment in unit cell = 0.0000 0.0000 0.8039 D Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e siesta: 6 -92230.8445 -92230.7846 -92230.7930 0.0123 -3.4943 Dipole moment in unit cell = 0.0000 0.0000 0.9490 D Electric field for dipole correction = -0.000000 -0.000000 -0.000457 Ry/Bohr/e siesta: 7 -92230.8414 -92230.8012 -92230.8096 0.0105 -3.5079 Dipole moment in unit cell = 0.0000 0.0000 0.8421 D Electric field for dipole correction = -0.000000 -0.000000 -0.000406 Ry/Bohr/e siesta: 8 -92230.8399 -92230.8205 -92230.8289 0.0060 -3.5173 Dipole moment in unit cell = 0.0000 0.0000 0.8518 D Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e siesta: 9 -92230.8391 -92230.8275 -92230.8359 0.0024 -3.5189 Dipole moment in unit cell = 0.0000 0.0000 0.8074 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 10 -92230.8390 -92230.8332 -92230.8417 0.0012 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 0.8006 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 11 -92230.8390 -92230.8358 -92230.8442 0.0006 -3.5171 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 -92230.8391 -92230.8362 -92230.8446 0.0006 -3.5172 Dipole moment in unit cell = 0.0000 0.0000 0.8080 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 13 -92230.8389 -92230.8373 -92230.8457 0.0002 -3.5166 Dipole moment in unit cell = 0.0000 0.0000 0.8088 D Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e siesta: E_KS(eV) = -92230.8373 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.281023 -4.758174 -1.430085 ---------------------------------------- Max 1.389154 Res 0.354566 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.451129 constrained Stress-tensor-Voigt (kbar): -22.51 -31.71 -15.23 -0.10 -0.48 1.07 (Free)E + p*V (eV/cell) -92186.9186 Target enthalpy (eV/cell) -92230.8458 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 0.468 0.212 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.179 0.226 2 11.216 0.468 0.210 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.233 0.175 0.223 3 11.281 0.486 0.225 1.977 1.982 1.972 1.971 1.968 0.008 0.004 0.003 0.006 0.009 0.237 0.194 0.239 4 11.201 0.491 0.185 1.981 1.974 1.978 1.986 1.974 0.007 0.006 0.003 0.002 0.009 0.234 0.159 0.214 5 11.230 0.465 0.216 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.228 6 11.220 0.473 0.210 1.978 1.980 1.974 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.236 0.174 0.221 13 11.220 0.355 0.241 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.225 15 11.227 0.391 0.218 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.224 17 11.214 0.368 0.227 1.983 1.973 1.977 1.981 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.220 19 11.207 0.396 0.217 1.983 1.974 1.975 1.980 1.975 0.004 0.007 0.008 0.006 0.006 0.222 0.238 0.219 21 11.214 0.348 0.244 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.223 23 11.210 0.362 0.252 1.983 1.975 1.968 1.977 1.975 0.004 0.007 0.007 0.006 0.006 0.222 0.239 0.227 25 11.195 0.376 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.234 0.224 0.225 26 11.210 0.387 0.217 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.229 27 11.197 0.365 0.228 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.227 0.229 28 11.205 0.380 0.220 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.228 29 11.199 0.380 0.220 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.234 0.224 0.226 30 11.202 0.374 0.225 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.225 0.228 37 11.200 0.387 0.212 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.209 0.407 0.201 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.202 0.390 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.194 0.382 0.214 1.982 1.976 1.975 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.226 45 11.191 0.378 0.216 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.205 0.399 0.206 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 49 11.172 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 0.228 0.225 50 11.171 0.331 0.241 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.005 0.004 0.006 0.234 0.228 0.225 51 11.172 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 0.228 0.225 52 11.170 0.325 0.245 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 53 11.173 0.330 0.243 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.236 0.228 0.225 54 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 0.229 0.228 0.229 63 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 0.227 0.228 0.230 65 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 0.229 0.228 0.229 67 11.154 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 69 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 0.229 0.228 0.229 71 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 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 0.481 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 0.480 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 6.778 1.890 -0.048 1.689 1.859 1.660 -0.083 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.779 1.887 -0.048 1.706 1.845 1.653 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.756 1.845 -0.032 1.754 1.755 1.687 -0.097 -0.097 -0.085 0.007 0.004 0.005 0.006 0.005 10 6.775 1.898 -0.054 1.708 1.863 1.626 -0.086 -0.134 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.752 1.898 -0.050 1.691 1.805 1.662 -0.084 -0.120 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.776 1.888 -0.047 1.705 1.842 1.651 -0.084 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.815 1.874 -0.051 1.730 1.726 1.813 -0.096 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.814 1.871 -0.050 1.724 1.756 1.788 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.872 -0.050 1.735 1.740 1.790 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.791 1.870 -0.046 1.727 1.752 1.758 -0.094 -0.104 -0.105 0.007 0.006 0.005 0.008 0.007 22 6.817 1.874 -0.051 1.729 1.727 1.815 -0.095 -0.101 -0.116 0.008 0.006 0.006 0.008 0.006 24 6.784 1.870 -0.046 1.730 1.747 1.750 -0.094 -0.103 -0.103 0.007 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.769 1.744 1.757 -0.105 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.801 1.864 -0.044 1.763 1.729 1.766 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.801 1.862 -0.043 1.765 1.742 1.752 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.804 1.863 -0.044 1.771 1.722 1.768 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.808 1.862 -0.044 1.767 1.742 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.810 1.862 -0.044 1.776 1.722 1.773 -0.107 -0.099 -0.105 0.007 0.006 0.006 0.008 0.006 38 6.823 1.860 -0.045 1.758 1.758 1.773 -0.102 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.817 1.858 -0.043 1.757 1.757 1.767 -0.102 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.821 1.860 -0.045 1.758 1.756 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.860 -0.045 1.761 1.763 1.773 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.826 1.859 -0.045 1.758 1.765 1.770 -0.102 -0.107 -0.107 0.008 0.007 0.006 0.008 0.006 48 6.817 1.858 -0.043 1.758 1.757 1.766 -0.102 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.749 1.785 -0.106 -0.106 -0.109 0.008 0.006 0.006 0.008 0.006 57 6.831 1.857 -0.045 1.768 1.757 1.777 -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 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.834 1.857 -0.045 1.768 1.756 1.782 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.833 1.858 -0.045 1.770 1.750 1.785 -0.106 -0.106 -0.109 0.008 0.006 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 6.843 1.859 -0.048 1.768 1.780 1.772 -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 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.084 -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 -0.084 -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 2.628 1.673 0.008 0.160 0.331 0.207 0.016 0.013 0.021 0.024 0.043 0.053 0.044 0.033 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 942 MB siesta: ============================== Begin CG move = 87 ============================== outcoor: Atomic coordinates (fractional): 1.00478682 0.66172226 0.37376831 1 1 Zn 0.50551930 0.66255014 0.37706425 1 2 Zn 1.02414087 0.32824062 0.37442553 1 3 Zn 0.46617243 0.32830899 0.37999095 1 4 Zn 1.00451290 0.99557740 0.37381291 1 5 Zn 0.50664051 0.99434091 0.37707965 1 6 Zn 0.68707357 0.66079160 0.38941425 2 7 O 0.18353393 0.66358667 0.38705154 2 8 O 0.66272924 0.32846532 0.39160949 2 9 O 0.20602467 0.32840170 0.38486769 2 10 O 0.68782073 1.00440602 0.39011667 2 11 O 0.18331622 0.99289485 0.38712443 2 12 O 0.23629342 0.15292002 0.35226797 1 13 Zn 0.43276884 0.15696693 0.34921919 2 14 O 0.73573739 0.83045851 0.35630582 1 15 Zn 0.92831057 0.82875483 0.34919854 2 16 O 0.23592459 0.82826066 0.35322445 1 17 Zn 0.43122196 0.82875637 0.35152074 2 18 O 0.73555621 0.50251430 0.35306350 1 19 Zn 0.92973486 0.48950967 0.35053317 2 20 O 0.23624425 0.50386966 0.35228313 1 21 Zn 0.43276608 0.49962932 0.34919189 2 22 O 0.73523559 0.16135705 0.35174643 1 23 Zn 0.92981086 0.16809644 0.35017631 2 24 O 0.49307078 0.16250994 0.28321412 1 25 Zn 0.99288347 0.82836946 0.28336203 1 26 Zn 0.49361969 0.82831044 0.28635232 1 27 Zn 0.99229485 0.49608593 0.28367852 1 28 Zn 0.49335172 0.49388061 0.28327806 1 29 Zn 0.99341635 0.16052616 0.28353666 1 30 Zn 0.18470516 0.16002065 0.28657307 2 31 O 0.68515999 0.82895730 0.28958654 2 32 O 0.18612455 0.82840452 0.28678090 2 33 O 0.68605232 0.49285740 0.28811497 2 34 O 0.18429028 0.49681076 0.28675491 2 35 O 0.68570156 0.16438545 0.28749690 2 36 O 0.24370644 0.99449765 0.25176046 1 37 Zn 0.43653215 0.99345482 0.25238948 2 38 O 0.73566216 0.66282531 0.25229443 1 39 Zn 0.92977938 0.66166261 0.25177166 2 40 O 0.24355550 0.66203895 0.25182957 1 41 Zn 0.43647914 0.66340408 0.25237564 2 42 O 0.74392819 0.32866515 0.25160597 1 43 Zn 0.93551290 0.32819755 0.25200459 2 44 O 0.23718234 0.32842874 0.25202803 1 45 Zn 0.42983268 0.32863303 0.25174367 2 46 O 0.73592075 0.99359684 0.25222999 1 47 Zn 0.92974279 0.99531620 0.25186328 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 0.74765946 0.27232187 0.44069556 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: 88 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 1.5726 D Electric field for dipole correction = -0.000000 -0.000000 -0.000758 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8805 -92230.9711 -92230.9795 0.0335 -3.5290 Dipole moment in unit cell = -0.0000 -0.0000 -5.7981 D Electric field for dipole correction = 0.000000 0.000000 0.002795 Ry/Bohr/e siesta: 2 -92232.2809 -92230.6226 -92230.6309 0.0859 -4.1112 Dipole moment in unit cell = 0.0000 0.0000 0.6086 D Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e siesta: 3 -92230.8604 -92230.9558 -92230.9644 0.0269 -3.5025 Dipole moment in unit cell = 0.0000 0.0000 0.7655 D Electric field for dipole correction = -0.000000 -0.000000 -0.000369 Ry/Bohr/e siesta: 4 -92230.8587 -92230.9579 -92230.9664 0.0272 -3.5045 Dipole moment in unit cell = 0.0000 0.0000 0.3574 D Electric field for dipole correction = -0.000000 -0.000000 -0.000172 Ry/Bohr/e siesta: 5 -92230.8649 -92230.9335 -92230.9419 0.0214 -3.5096 Dipole moment in unit cell = 0.0000 0.0000 0.8505 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 6 -92230.8585 -92230.8841 -92230.8926 0.0089 -3.5376 Dipole moment in unit cell = 0.0000 0.0000 0.9182 D Electric field for dipole correction = -0.000000 -0.000000 -0.000443 Ry/Bohr/e siesta: 7 -92230.8575 -92230.8798 -92230.8882 0.0075 -3.5360 Dipole moment in unit cell = 0.0000 0.0000 0.7796 D Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e siesta: 8 -92230.8554 -92230.8567 -92230.8651 0.0056 -3.5174 Dipole moment in unit cell = 0.0000 0.0000 0.7897 D Electric field for dipole correction = -0.000000 -0.000000 -0.000381 Ry/Bohr/e siesta: 9 -92230.8552 -92230.8563 -92230.8648 0.0047 -3.5169 Dipole moment in unit cell = 0.0000 0.0000 0.8174 D Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e siesta: 10 -92230.8546 -92230.8523 -92230.8607 0.0009 -3.5167 Dipole moment in unit cell = 0.0000 0.0000 0.8185 D Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e siesta: 11 -92230.8544 -92230.8526 -92230.8611 0.0005 -3.5168 Dipole moment in unit cell = 0.0000 0.0000 0.8154 D Electric field for dipole correction = -0.000000 -0.000000 -0.000393 Ry/Bohr/e siesta: 12 -92230.8545 -92230.8527 -92230.8611 0.0004 -3.5166 Dipole moment in unit cell = 0.0000 0.0000 0.8128 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: E_KS(eV) = -92230.8535 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.534373 -4.828577 -1.765024 ---------------------------------------- Max 1.389203 Res 0.348037 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.286108 constrained Stress-tensor-Voigt (kbar): -22.80 -31.96 -15.42 -0.05 -0.34 0.92 (Free)E + p*V (eV/cell) -92186.4708 Target enthalpy (eV/cell) -92230.8619 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 0.470 0.212 1.978 1.982 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.179 0.226 2 11.215 0.465 0.212 1.979 1.980 1.974 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.234 0.176 0.223 3 11.281 0.488 0.224 1.977 1.982 1.972 1.972 1.969 0.008 0.004 0.003 0.006 0.009 0.237 0.193 0.238 4 11.204 0.493 0.186 1.981 1.974 1.977 1.985 1.974 0.007 0.006 0.003 0.002 0.009 0.234 0.159 0.214 5 11.230 0.468 0.215 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.227 6 11.219 0.471 0.211 1.978 1.980 1.974 1.978 1.972 0.007 0.004 0.002 0.003 0.008 0.236 0.175 0.221 13 11.218 0.352 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.244 0.225 15 11.227 0.392 0.217 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.237 0.240 0.224 17 11.215 0.369 0.227 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.220 19 11.210 0.400 0.216 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.221 0.238 0.220 21 11.215 0.347 0.245 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.224 23 11.214 0.372 0.244 1.983 1.975 1.969 1.978 1.975 0.004 0.007 0.007 0.006 0.006 0.222 0.240 0.226 25 11.194 0.374 0.223 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.224 0.225 26 11.206 0.382 0.219 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.229 27 11.200 0.370 0.225 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.227 0.229 28 11.205 0.377 0.222 1.980 1.974 1.978 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.229 29 11.197 0.377 0.222 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.224 0.226 30 11.202 0.372 0.226 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.229 37 11.200 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.207 0.403 0.203 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.201 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.194 0.383 0.214 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.226 45 11.193 0.381 0.214 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.203 0.398 0.206 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 49 11.172 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 0.228 0.225 50 11.171 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 0.225 51 11.172 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 0.228 0.225 52 11.170 0.324 0.245 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 53 11.173 0.331 0.242 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.228 0.225 54 11.172 0.332 0.241 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 61 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 0.228 0.229 63 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 0.227 0.228 0.230 65 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 0.229 0.228 0.229 67 11.154 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 69 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 0.228 0.229 71 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 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 0.169 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 6.779 1.891 -0.049 1.692 1.855 1.660 -0.083 -0.139 -0.079 0.007 0.006 0.006 0.007 0.005 8 6.778 1.888 -0.048 1.706 1.844 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 9 6.766 1.848 -0.033 1.756 1.766 1.688 -0.097 -0.102 -0.086 0.007 0.004 0.005 0.006 0.005 10 6.772 1.898 -0.054 1.707 1.863 1.624 -0.085 -0.134 -0.077 0.008 0.006 0.006 0.006 0.005 11 6.756 1.898 -0.050 1.692 1.811 1.661 -0.084 -0.123 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.777 1.888 -0.047 1.705 1.843 1.651 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.817 1.874 -0.051 1.730 1.727 1.813 -0.096 -0.101 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.723 1.756 1.787 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.814 1.872 -0.050 1.734 1.740 1.791 -0.096 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.793 1.870 -0.046 1.728 1.755 1.756 -0.094 -0.104 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.818 1.874 -0.051 1.730 1.728 1.814 -0.096 -0.101 -0.116 0.008 0.006 0.006 0.008 0.006 24 6.787 1.869 -0.046 1.729 1.750 1.752 -0.094 -0.103 -0.103 0.007 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.768 1.744 1.759 -0.105 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.800 1.864 -0.044 1.762 1.729 1.765 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.802 1.861 -0.043 1.766 1.742 1.753 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.806 1.863 -0.044 1.772 1.723 1.770 -0.106 -0.101 -0.104 0.007 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.044 1.767 1.743 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.811 1.862 -0.044 1.775 1.723 1.773 -0.107 -0.100 -0.105 0.008 0.006 0.006 0.008 0.006 38 6.823 1.860 -0.045 1.759 1.757 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.818 1.858 -0.043 1.757 1.757 1.768 -0.102 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.759 1.756 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.860 -0.045 1.761 1.763 1.772 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.823 1.859 -0.044 1.756 1.761 1.771 -0.102 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 48 6.818 1.858 -0.043 1.757 1.757 1.768 -0.102 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.857 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.833 1.858 -0.045 1.770 1.750 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 57 6.831 1.857 -0.045 1.768 1.757 1.777 -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 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.833 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 1.859 -0.048 1.768 1.780 1.772 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 68 6.843 1.859 -0.048 1.768 1.780 1.772 -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 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.606 1.676 0.008 0.154 0.338 0.192 0.015 0.013 0.020 0.021 0.043 0.053 0.043 0.030 mulliken: Qtot = 867.000 cgvc: Finished line minimization 34. Mean atomic displacement = 0.0324 * Maximum dynamic memory allocated = 943 MB siesta: ============================== Begin CG move = 88 ============================== outcoor: Atomic coordinates (fractional): 1.00454975 0.66135025 0.37386032 1 1 Zn 0.50764161 0.66197551 0.37712280 1 2 Zn 1.02449793 0.32777291 0.37530876 1 3 Zn 0.46640529 0.32832599 0.38008275 1 4 Zn 1.00472083 0.99545528 0.37406508 1 5 Zn 0.50728649 0.99410741 0.37718208 1 6 Zn 0.68741561 0.66147337 0.38888456 2 7 O 0.18407654 0.66327579 0.38710106 2 8 O 0.66341554 0.32861215 0.39122242 2 9 O 0.20838214 0.32811610 0.38475381 2 10 O 0.68930571 1.00534264 0.39047078 2 11 O 0.18355802 0.99352630 0.38708784 2 12 O 0.23698256 0.15207106 0.35223243 1 13 Zn 0.43417405 0.15695999 0.34926352 2 14 O 0.73580195 0.83037161 0.35634630 1 15 Zn 0.92871497 0.82903933 0.34906478 2 16 O 0.23567808 0.82820350 0.35333081 1 17 Zn 0.43191086 0.82904403 0.35161314 2 18 O 0.73632900 0.50112421 0.35309545 1 19 Zn 0.93268109 0.48808718 0.35111174 2 20 O 0.23668486 0.50426002 0.35221371 1 21 Zn 0.43389374 0.49872839 0.34926396 2 22 O 0.73531904 0.16168644 0.35120702 1 23 Zn 0.93025920 0.16855490 0.35082549 2 24 O 0.49333383 0.16255953 0.28338309 1 25 Zn 0.99382612 0.82833089 0.28319803 1 26 Zn 0.49300745 0.82820398 0.28621022 1 27 Zn 0.99201300 0.49592472 0.28368202 1 28 Zn 0.49429207 0.49414960 0.28347886 1 29 Zn 0.99289017 0.16055063 0.28366816 1 30 Zn 0.18478627 0.16043122 0.28652159 2 31 O 0.68450169 0.82911850 0.28978947 2 32 O 0.18624793 0.82849742 0.28692052 2 33 O 0.68633710 0.49236799 0.28836600 2 34 O 0.18431937 0.49651271 0.28661205 2 35 O 0.68540810 0.16443166 0.28738473 2 36 O 0.24323599 0.99445631 0.25173615 1 37 Zn 0.43631311 0.99351174 0.25230027 2 38 O 0.73504513 0.66254141 0.25251770 1 39 Zn 0.92907914 0.66198793 0.25190542 2 40 O 0.24330631 0.66198852 0.25177128 1 41 Zn 0.43653129 0.66338040 0.25231372 2 42 O 0.74437789 0.32887797 0.25174103 1 43 Zn 0.93605583 0.32792707 0.25210958 2 44 O 0.23639714 0.32847180 0.25202533 1 45 Zn 0.43126627 0.32858936 0.25176103 2 46 O 0.73500641 0.99377786 0.25227936 1 47 Zn 0.92913231 0.99498963 0.25200042 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 0.75707401 0.26407313 0.43836002 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: 89 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 0.0658 D Electric field for dipole correction = -0.000000 -0.000000 -0.000032 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9103 -92230.7137 -92230.7221 0.0471 -3.5316 Dipole moment in unit cell = 0.0000 0.0000 7.7723 D Electric field for dipole correction = -0.000000 -0.000000 -0.003746 Ry/Bohr/e siesta: 2 -92233.0502 -92230.5880 -92230.5966 0.5954 -3.7031 Dipole moment in unit cell = 0.0000 0.0000 0.4248 D Electric field for dipole correction = -0.000000 -0.000000 -0.000205 Ry/Bohr/e siesta: 3 -92230.8919 -92230.7208 -92230.7977 0.0430 -3.5283 Dipole moment in unit cell = 0.0000 0.0000 0.8540 D Electric field for dipole correction = -0.000000 -0.000000 -0.000412 Ry/Bohr/e siesta: 4 -92230.8828 -92230.7291 -92230.7376 0.0378 -3.5313 Dipole moment in unit cell = 0.0000 0.0000 0.9664 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: 5 -92230.8808 -92230.7403 -92230.7487 0.0337 -3.5292 Dipole moment in unit cell = 0.0000 0.0000 0.8197 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: 6 -92230.8826 -92230.8197 -92230.8281 0.0112 -3.4909 Dipole moment in unit cell = 0.0000 0.0000 0.7095 D Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e siesta: 7 -92230.8803 -92230.8359 -92230.8443 0.0092 -3.4957 Dipole moment in unit cell = 0.0000 0.0000 0.8437 D Electric field for dipole correction = -0.000000 -0.000000 -0.000407 Ry/Bohr/e siesta: 8 -92230.8768 -92230.8557 -92230.8642 0.0050 -3.5162 Dipole moment in unit cell = 0.0000 0.0000 0.8005 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: 9 -92230.8768 -92230.8568 -92230.8652 0.0045 -3.5150 Dipole moment in unit cell = 0.0000 0.0000 0.7937 D Electric field for dipole correction = -0.000000 -0.000000 -0.000383 Ry/Bohr/e siesta: 10 -92230.8757 -92230.8676 -92230.8761 0.0015 -3.5159 Dipole moment in unit cell = 0.0000 0.0000 0.7978 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: 11 -92230.8757 -92230.8677 -92230.8762 0.0014 -3.5160 Dipole moment in unit cell = 0.0000 0.0000 0.8037 D Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e siesta: 12 -92230.8756 -92230.8712 -92230.8796 0.0007 -3.5161 Dipole moment in unit cell = 0.0000 0.0000 0.8065 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 13 -92230.8756 -92230.8720 -92230.8804 0.0006 -3.5161 Dipole moment in unit cell = 0.0000 0.0000 0.8077 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 14 -92230.8756 -92230.8732 -92230.8817 0.0003 -3.5156 Dipole moment in unit cell = 0.0000 0.0000 0.8084 D Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e siesta: E_KS(eV) = -92230.8745 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.272954 -4.807159 -1.637350 ---------------------------------------- Max 1.387102 Res 0.350103 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.358378 constrained Stress-tensor-Voigt (kbar): -22.10 -32.06 -15.34 -0.18 -0.30 1.10 (Free)E + p*V (eV/cell) -92186.9285 Target enthalpy (eV/cell) -92230.8829 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 0.471 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.179 0.226 2 11.214 0.463 0.213 1.979 1.980 1.973 1.979 1.971 0.007 0.004 0.002 0.003 0.008 0.233 0.176 0.222 3 11.279 0.483 0.226 1.977 1.982 1.972 1.971 1.969 0.008 0.004 0.003 0.006 0.009 0.236 0.194 0.240 4 11.196 0.485 0.187 1.981 1.973 1.977 1.986 1.974 0.007 0.006 0.003 0.002 0.009 0.234 0.159 0.214 5 11.229 0.465 0.216 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.227 6 11.221 0.474 0.210 1.978 1.980 1.974 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.174 0.221 13 11.218 0.352 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.224 15 11.225 0.389 0.219 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.240 0.224 17 11.216 0.371 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.220 19 11.210 0.400 0.214 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.222 0.237 0.219 21 11.215 0.350 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.222 23 11.212 0.363 0.253 1.983 1.975 1.968 1.977 1.975 0.004 0.007 0.007 0.006 0.006 0.223 0.239 0.227 25 11.191 0.369 0.225 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.224 26 11.205 0.381 0.220 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.229 27 11.201 0.370 0.225 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.229 28 11.206 0.381 0.220 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.229 29 11.197 0.376 0.222 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.225 0.225 30 11.205 0.378 0.223 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.224 0.229 37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.226 39 11.208 0.406 0.202 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 41 11.202 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.193 0.382 0.214 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.226 45 11.194 0.384 0.213 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 49 11.172 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 50 11.173 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.225 51 11.172 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 0.228 0.225 52 11.170 0.325 0.245 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 53 11.173 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.225 54 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 63 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 0.227 0.228 0.229 65 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 0.228 0.229 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 0.230 69 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 71 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 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 0.480 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 0.481 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 0.480 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 6.784 1.888 -0.048 1.693 1.861 1.661 -0.084 -0.140 -0.079 0.007 0.006 0.006 0.007 0.005 8 6.778 1.888 -0.048 1.705 1.843 1.654 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.755 1.844 -0.032 1.753 1.753 1.689 -0.097 -0.096 -0.086 0.007 0.004 0.005 0.006 0.005 10 6.771 1.898 -0.053 1.706 1.863 1.624 -0.085 -0.134 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.748 1.898 -0.050 1.689 1.800 1.661 -0.083 -0.118 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.778 1.887 -0.047 1.706 1.842 1.653 -0.083 -0.135 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.874 -0.051 1.732 1.726 1.814 -0.096 -0.101 -0.116 0.008 0.006 0.006 0.008 0.006 16 6.811 1.871 -0.049 1.722 1.755 1.786 -0.095 -0.104 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.872 -0.050 1.732 1.738 1.789 -0.095 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.794 1.870 -0.047 1.726 1.753 1.761 -0.093 -0.104 -0.106 0.008 0.006 0.005 0.008 0.007 22 6.819 1.874 -0.051 1.731 1.727 1.816 -0.096 -0.101 -0.117 0.008 0.006 0.006 0.008 0.006 24 6.783 1.870 -0.046 1.730 1.746 1.750 -0.094 -0.103 -0.103 0.007 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.767 1.744 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.799 1.863 -0.043 1.761 1.728 1.766 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.862 -0.043 1.766 1.742 1.753 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.809 1.863 -0.045 1.774 1.724 1.771 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.862 -0.044 1.766 1.743 1.760 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.815 1.862 -0.045 1.778 1.725 1.776 -0.108 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.759 1.756 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.816 1.858 -0.043 1.756 1.757 1.767 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.821 1.860 -0.045 1.759 1.756 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.830 1.860 -0.046 1.761 1.764 1.774 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.820 1.859 -0.043 1.753 1.758 1.773 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.816 1.858 -0.043 1.756 1.757 1.767 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.769 1.757 1.777 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.769 1.749 1.785 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.832 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.831 1.858 -0.045 1.769 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.833 1.858 -0.045 1.770 1.750 1.785 -0.106 -0.106 -0.109 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 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.635 1.671 0.008 0.164 0.331 0.211 0.016 0.013 0.022 0.026 0.042 0.054 0.044 0.034 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 945 MB siesta: ============================== Begin CG move = 89 ============================== outcoor: Atomic coordinates (fractional): 1.00458395 0.66140392 0.37384705 1 1 Zn 0.50733544 0.66205841 0.37711435 1 2 Zn 1.02444642 0.32784038 0.37518134 1 3 Zn 0.46637170 0.32832354 0.38006950 1 4 Zn 1.00469083 0.99547290 0.37402870 1 5 Zn 0.50719330 0.99414110 0.37716730 1 6 Zn 0.68736626 0.66137502 0.38896098 2 7 O 0.18399826 0.66332064 0.38709392 2 8 O 0.66331653 0.32859097 0.39127826 2 9 O 0.20804204 0.32815730 0.38477024 2 10 O 0.68909148 1.00520752 0.39041969 2 11 O 0.18352314 0.99343520 0.38709312 2 12 O 0.23688314 0.15219354 0.35223756 1 13 Zn 0.43397133 0.15696099 0.34925712 2 14 O 0.73579264 0.83038415 0.35634046 1 15 Zn 0.92865663 0.82899829 0.34908407 2 16 O 0.23571364 0.82821175 0.35331547 1 17 Zn 0.43181148 0.82900253 0.35159981 2 18 O 0.73621752 0.50132475 0.35309084 1 19 Zn 0.93225606 0.48829239 0.35102827 2 20 O 0.23662130 0.50420370 0.35222372 1 21 Zn 0.43373106 0.49885836 0.34925356 2 22 O 0.73530700 0.16163892 0.35128483 1 23 Zn 0.93019452 0.16848876 0.35073183 2 24 O 0.49329588 0.16255237 0.28335872 1 25 Zn 0.99369013 0.82833646 0.28322169 1 26 Zn 0.49309578 0.82821934 0.28623072 1 27 Zn 0.99205366 0.49594798 0.28368152 1 28 Zn 0.49415641 0.49411080 0.28344989 1 29 Zn 0.99296608 0.16054710 0.28364919 1 30 Zn 0.18477457 0.16037199 0.28652901 2 31 O 0.68459666 0.82909525 0.28976020 2 32 O 0.18623013 0.82848402 0.28690038 2 33 O 0.68629601 0.49243859 0.28832978 2 34 O 0.18431518 0.49655570 0.28663266 2 35 O 0.68545044 0.16442499 0.28740092 2 36 O 0.24330386 0.99446227 0.25173966 1 37 Zn 0.43634471 0.99350353 0.25231314 2 38 O 0.73513414 0.66258236 0.25248549 1 39 Zn 0.92918016 0.66194100 0.25188612 2 40 O 0.24334226 0.66199579 0.25177969 1 41 Zn 0.43652377 0.66338382 0.25232265 2 42 O 0.74431302 0.32884727 0.25172155 1 43 Zn 0.93597751 0.32796609 0.25209444 2 44 O 0.23651041 0.32846559 0.25202572 1 45 Zn 0.43105945 0.32859566 0.25175852 2 46 O 0.73513832 0.99375174 0.25227224 1 47 Zn 0.92922038 0.99503675 0.25198063 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 0.75571582 0.26526313 0.43869695 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: 90 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 0.9575 D Electric field for dipole correction = -0.000000 -0.000000 -0.000461 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.8772 -92230.8928 -92230.9012 0.0153 -3.5164 Dipole moment in unit cell = -0.0000 -0.0000 -0.5696 D Electric field for dipole correction = 0.000000 0.000000 0.000275 Ry/Bohr/e siesta: 2 -92230.9535 -92230.8688 -92230.8772 0.0353 -3.5364 Dipole moment in unit cell = 0.0000 0.0000 0.8196 D Electric field for dipole correction = -0.000000 -0.000000 -0.000395 Ry/Bohr/e siesta: 3 -92230.8764 -92230.8913 -92230.8999 0.0138 -3.5137 Dipole moment in unit cell = 0.0000 0.0000 0.8047 D Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e siesta: 4 -92230.8765 -92230.8910 -92230.8994 0.0135 -3.5136 Dipole moment in unit cell = 0.0000 0.0000 0.8167 D Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e siesta: 5 -92230.8765 -92230.8820 -92230.8904 0.0052 -3.5199 Dipole moment in unit cell = 0.0000 0.0000 0.7804 D Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e siesta: 6 -92230.8766 -92230.8815 -92230.8899 0.0047 -3.5185 Dipole moment in unit cell = 0.0000 0.0000 0.8024 D Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e siesta: 7 -92230.8763 -92230.8773 -92230.8857 0.0010 -3.5160 Dipole moment in unit cell = 0.0000 0.0000 0.8076 D Electric field for dipole correction = -0.000000 -0.000000 -0.000389 Ry/Bohr/e siesta: 8 -92230.8763 -92230.8772 -92230.8856 0.0009 -3.5161 Dipole moment in unit cell = 0.0000 0.0000 0.8095 D Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e siesta: 9 -92230.8763 -92230.8764 -92230.8848 0.0002 -3.5160 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: E_KS(eV) = -92230.8764 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.297015 -4.792134 -1.644912 ---------------------------------------- Max 1.387498 Res 0.348824 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.301825 constrained Stress-tensor-Voigt (kbar): -22.24 -32.05 -15.37 -0.17 -0.31 1.07 (Free)E + p*V (eV/cell) -92186.8229 Target enthalpy (eV/cell) -92230.8848 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 0.471 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.179 0.226 2 11.214 0.463 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.233 0.176 0.222 3 11.279 0.484 0.225 1.977 1.982 1.972 1.971 1.969 0.008 0.004 0.003 0.006 0.009 0.236 0.194 0.239 4 11.197 0.486 0.187 1.981 1.973 1.977 1.986 1.974 0.007 0.006 0.003 0.002 0.009 0.234 0.159 0.214 5 11.229 0.465 0.216 1.979 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.180 0.227 6 11.220 0.473 0.210 1.978 1.980 1.974 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.174 0.221 13 11.218 0.352 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.224 15 11.225 0.389 0.219 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.240 0.224 17 11.216 0.371 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.220 19 11.210 0.400 0.215 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.222 0.237 0.219 21 11.215 0.349 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.244 0.223 23 11.213 0.364 0.252 1.983 1.975 1.968 1.977 1.975 0.004 0.007 0.007 0.006 0.006 0.223 0.239 0.227 25 11.192 0.370 0.225 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.224 26 11.206 0.381 0.219 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.229 27 11.201 0.370 0.225 1.982 1.974 1.977 1.980 1.974 0.004 0.005 0.006 0.005 0.006 0.235 0.228 0.229 28 11.206 0.381 0.220 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.226 0.229 29 11.197 0.376 0.222 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.225 0.225 30 11.205 0.377 0.224 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.229 37 11.201 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.208 0.406 0.202 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 41 11.202 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.193 0.382 0.214 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.230 0.226 45 11.194 0.383 0.213 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.224 47 11.203 0.397 0.206 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 49 11.172 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 50 11.172 0.333 0.240 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.225 51 11.172 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 0.228 0.225 52 11.170 0.325 0.245 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 53 11.173 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.229 0.225 54 11.173 0.334 0.240 1.980 1.975 1.977 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 63 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 0.227 0.228 0.230 65 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 0.229 0.228 0.229 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 0.230 69 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 71 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 0.481 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 0.480 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 1.889 -0.048 1.693 1.860 1.661 -0.084 -0.140 -0.079 0.007 0.006 0.006 0.007 0.005 8 6.778 1.888 -0.048 1.705 1.843 1.653 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.757 1.845 -0.032 1.754 1.755 1.689 -0.097 -0.097 -0.086 0.007 0.004 0.005 0.006 0.005 10 6.771 1.898 -0.053 1.706 1.863 1.624 -0.085 -0.134 -0.078 0.008 0.006 0.006 0.006 0.005 11 6.749 1.898 -0.050 1.690 1.802 1.661 -0.083 -0.119 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.778 1.887 -0.047 1.706 1.842 1.652 -0.083 -0.136 -0.076 0.007 0.006 0.007 0.007 0.005 14 6.818 1.874 -0.051 1.732 1.726 1.814 -0.096 -0.101 -0.116 0.008 0.006 0.006 0.008 0.006 16 6.811 1.871 -0.049 1.722 1.755 1.786 -0.095 -0.104 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.811 1.872 -0.050 1.733 1.739 1.790 -0.095 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.794 1.870 -0.047 1.726 1.753 1.760 -0.093 -0.104 -0.105 0.008 0.006 0.005 0.008 0.007 22 6.819 1.874 -0.051 1.731 1.727 1.816 -0.096 -0.101 -0.116 0.008 0.006 0.006 0.008 0.006 24 6.784 1.870 -0.046 1.730 1.746 1.750 -0.094 -0.103 -0.103 0.007 0.006 0.005 0.008 0.007 31 6.809 1.863 -0.045 1.767 1.744 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.799 1.864 -0.043 1.761 1.728 1.766 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.862 -0.043 1.766 1.742 1.753 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.808 1.863 -0.045 1.773 1.724 1.771 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.808 1.863 -0.044 1.766 1.743 1.760 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.814 1.862 -0.045 1.777 1.725 1.776 -0.108 -0.100 -0.106 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.759 1.756 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.816 1.858 -0.043 1.756 1.757 1.767 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.822 1.860 -0.045 1.759 1.756 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.829 1.860 -0.046 1.761 1.764 1.774 -0.103 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.820 1.859 -0.044 1.754 1.758 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.816 1.858 -0.043 1.756 1.757 1.767 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.769 1.757 1.777 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.769 1.749 1.785 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.831 1.858 -0.045 1.769 1.754 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.833 1.858 -0.045 1.770 1.750 1.785 -0.106 -0.106 -0.109 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 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.768 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 -0.051 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 1.813 -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 1.815 -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 1.817 -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 -0.038 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 -0.084 -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 2.631 1.671 0.008 0.162 0.332 0.208 0.016 0.013 0.021 0.025 0.043 0.054 0.044 0.033 mulliken: Qtot = 867.000 cgvc: Finished line minimization 35. Mean atomic displacement = 0.0277 * Maximum dynamic memory allocated = 947 MB siesta: ============================== Begin CG move = 90 ============================== outcoor: Atomic coordinates (fractional): 1.00497934 0.66142039 0.37390381 1 1 Zn 0.50715981 0.66154260 0.37695746 1 2 Zn 1.02564468 0.32763498 0.37658214 1 3 Zn 0.46659622 0.32798696 0.38007472 1 4 Zn 1.00458541 0.99541618 0.37416423 1 5 Zn 0.50772285 0.99436525 0.37722288 1 6 Zn 0.68817845 0.66176754 0.38857654 2 7 O 0.18420349 0.66326463 0.38714436 2 8 O 0.66499770 0.32786044 0.39112345 2 9 O 0.20960888 0.32786610 0.38464438 2 10 O 0.69002886 1.00612370 0.39069920 2 11 O 0.18396189 0.99371852 0.38709713 2 12 O 0.23767390 0.15182165 0.35217546 1 13 Zn 0.43481500 0.15698979 0.34924953 2 14 O 0.73609024 0.83049653 0.35630146 1 15 Zn 0.92896115 0.82891560 0.34895778 2 16 O 0.23550917 0.82825810 0.35341218 1 17 Zn 0.43255157 0.82877675 0.35185026 2 18 O 0.73676016 0.49972573 0.35315299 1 19 Zn 0.93385729 0.48723735 0.35147845 2 20 O 0.23726484 0.50422294 0.35219126 1 21 Zn 0.43443641 0.49884989 0.34927847 2 22 O 0.73525413 0.16140750 0.35062222 1 23 Zn 0.93077147 0.16879549 0.35125903 2 24 O 0.49325908 0.16266641 0.28356177 1 25 Zn 0.99409413 0.82830086 0.28311322 1 26 Zn 0.49249456 0.82827846 0.28624252 1 27 Zn 0.99201393 0.49594139 0.28377678 1 28 Zn 0.49434146 0.49424520 0.28365898 1 29 Zn 0.99272945 0.16035853 0.28374675 1 30 Zn 0.18490060 0.16050643 0.28659949 2 31 O 0.68454719 0.82924544 0.28977348 2 32 O 0.18624508 0.82848727 0.28697042 2 33 O 0.68680480 0.49252674 0.28840375 2 34 O 0.18434264 0.49647721 0.28651297 2 35 O 0.68541657 0.16417847 0.28710464 2 36 O 0.24341934 0.99442335 0.25178587 1 37 Zn 0.43619166 0.99375728 0.25227919 2 38 O 0.73508366 0.66238330 0.25262928 1 39 Zn 0.92894994 0.66190649 0.25209569 2 40 O 0.24357144 0.66199300 0.25175628 1 41 Zn 0.43653827 0.66287388 0.25234822 2 42 O 0.74386824 0.32894696 0.25179564 1 43 Zn 0.93619087 0.32803631 0.25209901 2 44 O 0.23547988 0.32852075 0.25198980 1 45 Zn 0.43249907 0.32856672 0.25191036 2 46 O 0.73507345 0.99398796 0.25221955 1 47 Zn 0.92914187 0.99493208 0.25210493 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 0.76237868 0.25857788 0.43615704 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: 91 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 -0.0931 D Electric field for dipole correction = 0.000000 0.000000 0.000045 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9403 -92230.8249 -92230.8333 0.0490 -3.5378 Dipole moment in unit cell = 0.0000 0.0000 8.8633 D Electric field for dipole correction = -0.000000 -0.000000 -0.004272 Ry/Bohr/e siesta: 2 -92234.5948 -92230.5311 -92230.5397 0.9512 -3.5616 Dipole moment in unit cell = 0.0000 0.0000 0.2233 D Electric field for dipole correction = -0.000000 -0.000000 -0.000108 Ry/Bohr/e siesta: 3 -92230.9220 -92230.8256 -92230.9374 0.0418 -3.5330 Dipole moment in unit cell = 0.0000 0.0000 0.7094 D Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e siesta: 4 -92230.9090 -92230.8258 -92230.8343 0.0306 -3.5340 Dipole moment in unit cell = 0.0000 0.0000 0.7759 D Electric field for dipole correction = -0.000000 -0.000000 -0.000374 Ry/Bohr/e siesta: 5 -92230.9078 -92230.8281 -92230.8365 0.0282 -3.5329 Dipole moment in unit cell = 0.0000 0.0000 0.7888 D Electric field for dipole correction = -0.000000 -0.000000 -0.000380 Ry/Bohr/e siesta: 6 -92230.9073 -92230.8681 -92230.8765 0.0098 -3.4988 Dipole moment in unit cell = 0.0000 0.0000 0.5663 D Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e siesta: 7 -92230.9080 -92230.8813 -92230.8897 0.0062 -3.4988 Dipole moment in unit cell = 0.0000 0.0000 0.8045 D Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e siesta: 8 -92230.9041 -92230.8926 -92230.9010 0.0041 -3.5189 Dipole moment in unit cell = 0.0000 0.0000 0.7811 D Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e siesta: 9 -92230.9041 -92230.8934 -92230.9018 0.0039 -3.5186 Dipole moment in unit cell = 0.0000 0.0000 0.7337 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 10 -92230.9036 -92230.9005 -92230.9089 0.0012 -3.5203 Dipole moment in unit cell = 0.0000 0.0000 0.7422 D Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e siesta: 11 -92230.9036 -92230.9004 -92230.9088 0.0012 -3.5206 Dipole moment in unit cell = 0.0000 0.0000 0.7463 D Electric field for dipole correction = -0.000000 -0.000000 -0.000360 Ry/Bohr/e siesta: 12 -92230.9034 -92230.9019 -92230.9103 0.0007 -3.5202 Dipole moment in unit cell = 0.0000 0.0000 0.7481 D Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e siesta: 13 -92230.9034 -92230.9021 -92230.9104 0.0007 -3.5203 Dipole moment in unit cell = 0.0000 0.0000 0.7494 D Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e siesta: 14 -92230.9035 -92230.9027 -92230.9111 0.0003 -3.5196 Dipole moment in unit cell = 0.0000 0.0000 0.7514 D Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e siesta: E_KS(eV) = -92230.9030 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.044462 -4.823391 -1.856519 ---------------------------------------- Max 1.386210 Res 0.349339 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.297273 constrained Stress-tensor-Voigt (kbar): -21.53 -32.22 -15.57 -0.14 -0.22 1.13 (Free)E + p*V (eV/cell) -92187.0698 Target enthalpy (eV/cell) -92230.9114 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 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.179 0.226 2 11.212 0.461 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.233 0.176 0.223 3 11.278 0.483 0.225 1.977 1.982 1.972 1.971 1.968 0.008 0.004 0.003 0.006 0.009 0.235 0.196 0.240 4 11.196 0.487 0.186 1.981 1.973 1.978 1.986 1.974 0.007 0.006 0.003 0.002 0.009 0.233 0.158 0.214 5 11.229 0.464 0.217 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.236 0.179 0.228 6 11.220 0.475 0.209 1.978 1.980 1.974 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.173 0.221 13 11.216 0.351 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.224 15 11.225 0.389 0.219 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.240 0.224 17 11.218 0.373 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.220 19 11.210 0.402 0.213 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.223 0.237 0.219 21 11.214 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.222 23 11.212 0.357 0.259 1.983 1.974 1.967 1.976 1.976 0.004 0.007 0.006 0.006 0.006 0.224 0.238 0.228 25 11.189 0.365 0.227 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.224 0.224 26 11.204 0.378 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.229 27 11.204 0.375 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.229 28 11.206 0.383 0.219 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.228 29 11.196 0.374 0.224 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.225 30 11.207 0.382 0.221 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.228 37 11.202 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.207 0.405 0.202 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 41 11.202 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.193 0.381 0.215 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.230 0.226 45 11.196 0.388 0.211 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.223 47 11.201 0.394 0.208 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 49 11.171 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.174 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.225 51 11.172 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 0.228 0.225 52 11.169 0.325 0.245 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 53 11.173 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 54 11.174 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 63 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 0.227 0.228 0.229 65 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 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 11.154 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 71 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 0.480 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 0.481 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 0.480 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 1.888 -0.048 1.689 1.863 1.662 -0.083 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.779 1.888 -0.048 1.705 1.843 1.655 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.758 1.845 -0.032 1.753 1.753 1.695 -0.098 -0.097 -0.088 0.007 0.004 0.005 0.006 0.005 10 6.773 1.896 -0.053 1.707 1.864 1.625 -0.085 -0.133 -0.079 0.008 0.005 0.006 0.006 0.005 11 6.741 1.898 -0.050 1.688 1.790 1.660 -0.083 -0.115 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.778 1.887 -0.047 1.706 1.842 1.654 -0.083 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.820 1.874 -0.052 1.733 1.727 1.816 -0.097 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.811 1.871 -0.049 1.722 1.755 1.786 -0.095 -0.104 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.872 -0.050 1.730 1.738 1.791 -0.095 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.792 1.870 -0.046 1.725 1.750 1.761 -0.093 -0.103 -0.105 0.007 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.732 1.729 1.817 -0.096 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.778 1.872 -0.046 1.729 1.741 1.747 -0.094 -0.102 -0.102 0.007 0.006 0.005 0.008 0.007 31 6.808 1.863 -0.045 1.766 1.744 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.760 1.728 1.766 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.862 -0.043 1.767 1.742 1.753 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.809 1.863 -0.045 1.773 1.724 1.773 -0.106 -0.101 -0.105 0.007 0.006 0.006 0.008 0.006 35 6.809 1.863 -0.045 1.765 1.744 1.760 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.818 1.862 -0.045 1.779 1.725 1.779 -0.108 -0.100 -0.107 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.816 1.858 -0.043 1.755 1.758 1.767 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.822 1.861 -0.045 1.759 1.756 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.860 -0.045 1.760 1.763 1.774 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.818 1.859 -0.043 1.751 1.755 1.775 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.816 1.858 -0.043 1.755 1.757 1.767 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.749 1.785 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.831 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 59 6.835 1.858 -0.045 1.770 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 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 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 1.767 1.780 1.773 -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 -0.106 -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 1.813 -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 1.815 -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 1.817 -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 -0.084 -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 2.645 1.648 0.008 0.172 0.329 0.225 0.017 0.013 0.023 0.029 0.042 0.055 0.045 0.038 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 947 MB siesta: ============================== Begin CG move = 91 ============================== outcoor: Atomic coordinates (fractional): 1.00549824 0.66144200 0.37397831 1 1 Zn 0.50692932 0.66086565 0.37675155 1 2 Zn 1.02721725 0.32736541 0.37842053 1 3 Zn 0.46689087 0.32754525 0.38008157 1 4 Zn 1.00444707 0.99534175 0.37434208 1 5 Zn 0.50841784 0.99465943 0.37729583 1 6 Zn 0.68924434 0.66228267 0.38807200 2 7 O 0.18447282 0.66319112 0.38721056 2 8 O 0.66720402 0.32690169 0.39092027 2 9 O 0.21166517 0.32748393 0.38447922 2 10 O 0.69125907 1.00732607 0.39106602 2 11 O 0.18453771 0.99409034 0.38710239 2 12 O 0.23871169 0.15133359 0.35209397 1 13 Zn 0.43592221 0.15702758 0.34923955 2 14 O 0.73648082 0.83064402 0.35625028 1 15 Zn 0.92936080 0.82880709 0.34879202 2 16 O 0.23524083 0.82831893 0.35353911 1 17 Zn 0.43352286 0.82848044 0.35217895 2 18 O 0.73747233 0.49762720 0.35323455 1 19 Zn 0.93595872 0.48585273 0.35206926 2 20 O 0.23810942 0.50424819 0.35214866 1 21 Zn 0.43536210 0.49883877 0.34931117 2 22 O 0.73518475 0.16110379 0.34975262 1 23 Zn 0.93152865 0.16919802 0.35195090 2 24 O 0.49321078 0.16281606 0.28382825 1 25 Zn 0.99462432 0.82825415 0.28297086 1 26 Zn 0.49170553 0.82835605 0.28625800 1 27 Zn 0.99196178 0.49593274 0.28390180 1 28 Zn 0.49458432 0.49442158 0.28393339 1 29 Zn 0.99241892 0.16011106 0.28387479 1 30 Zn 0.18506599 0.16068286 0.28669199 2 31 O 0.68448226 0.82944255 0.28979092 2 32 O 0.18626470 0.82849154 0.28706234 2 33 O 0.68747252 0.49264243 0.28850082 2 34 O 0.18437867 0.49637420 0.28635590 2 35 O 0.68537212 0.16385495 0.28671581 2 36 O 0.24357089 0.99437228 0.25184653 1 37 Zn 0.43599079 0.99409031 0.25223465 2 38 O 0.73501740 0.66212206 0.25281798 1 39 Zn 0.92864781 0.66186120 0.25237073 2 40 O 0.24387220 0.66198934 0.25172557 1 41 Zn 0.43655730 0.66220465 0.25238177 2 42 O 0.74328453 0.32907779 0.25189287 1 43 Zn 0.93647088 0.32812847 0.25210502 2 44 O 0.23412744 0.32859314 0.25194266 1 45 Zn 0.43438839 0.32852874 0.25210964 2 46 O 0.73498831 0.99429797 0.25215041 1 47 Zn 0.92903883 0.99479473 0.25226805 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 0.77112288 0.24980428 0.43282371 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: 92 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 -0.3333 D Electric field for dipole correction = 0.000000 0.000000 0.000161 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9345 -92230.7793 -92230.7877 0.0705 -3.5508 Dipole moment in unit cell = 0.0000 0.0000 10.4876 D Electric field for dipole correction = -0.000000 -0.000000 -0.005055 Ry/Bohr/e siesta: 2 -92237.7193 -92230.3341 -92230.3427 1.3295 -3.3427 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: 3 -92230.9092 -92230.7798 -92230.9339 0.0604 -3.5428 Dipole moment in unit cell = 0.0000 0.0000 0.6602 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 4 -92230.8870 -92230.7786 -92230.7870 0.0417 -3.5414 Dipole moment in unit cell = 0.0000 0.0000 0.7220 D Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e siesta: 5 -92230.8854 -92230.7807 -92230.7890 0.0381 -3.5401 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: 6 -92230.8848 -92230.8281 -92230.8364 0.0141 -3.4960 Dipole moment in unit cell = 0.0000 0.0000 0.4553 D Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e siesta: 7 -92230.8865 -92230.8444 -92230.8528 0.0092 -3.4951 Dipole moment in unit cell = 0.0000 0.0000 0.7606 D Electric field for dipole correction = -0.000000 -0.000000 -0.000367 Ry/Bohr/e siesta: 8 -92230.8790 -92230.8573 -92230.8657 0.0060 -3.5223 Dipole moment in unit cell = 0.0000 0.0000 0.7249 D Electric field for dipole correction = -0.000000 -0.000000 -0.000349 Ry/Bohr/e siesta: 9 -92230.8791 -92230.8593 -92230.8677 0.0054 -3.5226 Dipole moment in unit cell = 0.0000 0.0000 0.6546 D Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e siesta: 10 -92230.8780 -92230.8693 -92230.8777 0.0016 -3.5240 Dipole moment in unit cell = 0.0000 0.0000 0.6706 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 11 -92230.8779 -92230.8692 -92230.8775 0.0015 -3.5245 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: 12 -92230.8778 -92230.8729 -92230.8812 0.0010 -3.5239 Dipole moment in unit cell = 0.0000 0.0000 0.6808 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 13 -92230.8778 -92230.8730 -92230.8813 0.0009 -3.5240 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: 14 -92230.8777 -92230.8752 -92230.8835 0.0004 -3.5232 Dipole moment in unit cell = 0.0000 0.0000 0.6850 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: E_KS(eV) = -92230.8756 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.982794 -4.807125 -2.062475 ---------------------------------------- Max 1.384422 Res 0.358884 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.633667 constrained Stress-tensor-Voigt (kbar): -20.56 -32.42 -15.89 -0.16 -0.13 1.22 (Free)E + p*V (eV/cell) -92187.3198 Target enthalpy (eV/cell) -92230.8839 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 0.469 0.211 1.979 1.981 1.971 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.236 0.178 0.226 2 11.209 0.458 0.213 1.979 1.979 1.973 1.980 1.972 0.007 0.004 0.002 0.002 0.008 0.232 0.175 0.224 3 11.279 0.484 0.223 1.977 1.981 1.973 1.970 1.968 0.008 0.004 0.003 0.007 0.009 0.232 0.198 0.241 4 11.194 0.488 0.185 1.981 1.973 1.978 1.987 1.974 0.007 0.006 0.003 0.002 0.009 0.231 0.157 0.214 5 11.230 0.464 0.217 1.978 1.981 1.972 1.979 1.971 0.007 0.004 0.002 0.003 0.008 0.237 0.178 0.229 6 11.220 0.477 0.208 1.978 1.980 1.975 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.236 0.172 0.220 13 11.213 0.348 0.244 1.983 1.972 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.223 15 11.224 0.389 0.219 1.982 1.974 1.977 1.983 1.973 0.003 0.007 0.007 0.004 0.005 0.236 0.240 0.224 17 11.220 0.375 0.225 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.244 0.243 0.219 19 11.211 0.404 0.211 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.224 0.236 0.218 21 11.213 0.353 0.241 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.220 23 11.212 0.348 0.269 1.983 1.974 1.965 1.975 1.976 0.004 0.007 0.006 0.006 0.006 0.225 0.236 0.230 25 11.185 0.359 0.230 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.224 0.223 26 11.201 0.375 0.222 1.979 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.228 27 11.208 0.381 0.220 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.230 28 11.206 0.385 0.217 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.227 29 11.194 0.370 0.225 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.224 0.225 30 11.210 0.389 0.219 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.228 37 11.203 0.389 0.211 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.225 0.231 0.226 41 11.203 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.379 0.216 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.230 0.225 45 11.199 0.393 0.209 1.983 1.974 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.222 47 11.198 0.390 0.210 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.224 0.231 0.226 49 11.171 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 0.228 0.225 50 11.175 0.338 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.224 51 11.172 0.330 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 52 11.169 0.324 0.245 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 53 11.173 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 0.229 0.225 54 11.175 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 63 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 0.227 0.228 0.229 65 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 67 11.155 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 69 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 71 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 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 0.244 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 11.193 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 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 0.191 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 6.780 1.886 -0.047 1.683 1.867 1.662 -0.082 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.779 1.888 -0.048 1.705 1.842 1.656 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.755 1.843 -0.032 1.751 1.748 1.700 -0.098 -0.094 -0.090 0.007 0.004 0.004 0.006 0.005 10 6.775 1.895 -0.053 1.709 1.864 1.628 -0.086 -0.133 -0.080 0.008 0.005 0.006 0.006 0.005 11 6.730 1.897 -0.048 1.686 1.776 1.660 -0.082 -0.109 -0.077 0.007 0.005 0.006 0.006 0.005 12 6.778 1.887 -0.047 1.705 1.841 1.655 -0.083 -0.135 -0.078 0.007 0.006 0.007 0.007 0.005 14 6.823 1.875 -0.053 1.734 1.728 1.818 -0.097 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 16 6.810 1.871 -0.049 1.722 1.754 1.786 -0.095 -0.104 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.809 1.872 -0.050 1.727 1.738 1.792 -0.093 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.788 1.870 -0.046 1.724 1.745 1.762 -0.092 -0.102 -0.106 0.007 0.006 0.005 0.007 0.007 22 6.825 1.875 -0.052 1.733 1.730 1.819 -0.096 -0.102 -0.118 0.009 0.007 0.006 0.008 0.006 24 6.771 1.874 -0.047 1.729 1.735 1.742 -0.093 -0.100 -0.101 0.007 0.006 0.005 0.007 0.007 31 6.808 1.863 -0.045 1.766 1.743 1.759 -0.104 -0.104 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.796 1.863 -0.043 1.759 1.727 1.766 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.862 -0.044 1.767 1.741 1.753 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.811 1.864 -0.045 1.772 1.725 1.775 -0.106 -0.101 -0.106 0.008 0.006 0.006 0.008 0.006 35 6.809 1.863 -0.045 1.764 1.744 1.761 -0.103 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.823 1.861 -0.046 1.782 1.727 1.784 -0.109 -0.100 -0.109 0.008 0.006 0.006 0.008 0.006 38 6.822 1.861 -0.045 1.760 1.755 1.771 -0.103 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.816 1.858 -0.043 1.754 1.758 1.766 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.822 1.861 -0.045 1.760 1.756 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.827 1.860 -0.045 1.758 1.761 1.775 -0.102 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.815 1.859 -0.043 1.747 1.751 1.778 -0.098 -0.103 -0.110 0.007 0.006 0.006 0.008 0.006 48 6.816 1.858 -0.043 1.754 1.757 1.767 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.830 1.858 -0.045 1.768 1.749 1.784 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.769 1.757 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.831 1.858 -0.045 1.769 1.753 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.754 1.784 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.771 1.751 1.785 -0.106 -0.106 -0.109 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 6.842 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 66 6.842 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 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 1.767 1.780 1.773 -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 -0.106 -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 1.813 -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 1.643 -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 2.666 1.615 0.009 0.184 0.327 0.247 0.019 0.015 0.025 0.036 0.042 0.058 0.046 0.044 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 948 MB siesta: ============================== Begin CG move = 92 ============================== outcoor: Atomic coordinates (fractional): 1.00505602 0.66142358 0.37391482 1 1 Zn 0.50712575 0.66144256 0.37692703 1 2 Zn 1.02587705 0.32759515 0.37685380 1 3 Zn 0.46663976 0.32792169 0.38007573 1 4 Zn 1.00456497 0.99540519 0.37419051 1 5 Zn 0.50782555 0.99440872 0.37723366 1 6 Zn 0.68833595 0.66184366 0.38850198 2 7 O 0.18424328 0.66325377 0.38715415 2 8 O 0.66532372 0.32771876 0.39109342 2 9 O 0.20991274 0.32780962 0.38461998 2 10 O 0.69021065 1.00630137 0.39075340 2 11 O 0.18404698 0.99377346 0.38709790 2 12 O 0.23782725 0.15174953 0.35216342 1 13 Zn 0.43497861 0.15699538 0.34924805 2 14 O 0.73614796 0.83051833 0.35629390 1 15 Zn 0.92902021 0.82889957 0.34893328 2 16 O 0.23546952 0.82826709 0.35343094 1 17 Zn 0.43269510 0.82873296 0.35189883 2 18 O 0.73686540 0.49941563 0.35316504 1 19 Zn 0.93416782 0.48703274 0.35156576 2 20 O 0.23738965 0.50422667 0.35218497 1 21 Zn 0.43457320 0.49884824 0.34928331 2 22 O 0.73524388 0.16136262 0.35049372 1 23 Zn 0.93088336 0.16885497 0.35136126 2 24 O 0.49325194 0.16268852 0.28360115 1 25 Zn 0.99417247 0.82829396 0.28309218 1 26 Zn 0.49237797 0.82828993 0.28624481 1 27 Zn 0.99200622 0.49594011 0.28379525 1 28 Zn 0.49437735 0.49427126 0.28369953 1 29 Zn 0.99268357 0.16032197 0.28376567 1 30 Zn 0.18492504 0.16053250 0.28661316 2 31 O 0.68453759 0.82927457 0.28977606 2 32 O 0.18624798 0.82848790 0.28698400 2 33 O 0.68690347 0.49254384 0.28841810 2 34 O 0.18434796 0.49646199 0.28648976 2 35 O 0.68541000 0.16413067 0.28704718 2 36 O 0.24344173 0.99441581 0.25179484 1 37 Zn 0.43616198 0.99380649 0.25227261 2 38 O 0.73507387 0.66234470 0.25265716 1 39 Zn 0.92890530 0.66189980 0.25213633 2 40 O 0.24361588 0.66199246 0.25175174 1 41 Zn 0.43654108 0.66277499 0.25235317 2 42 O 0.74378199 0.32896629 0.25181001 1 43 Zn 0.93623225 0.32804993 0.25209990 2 44 O 0.23528003 0.32853145 0.25198283 1 45 Zn 0.43277825 0.32856111 0.25193981 2 46 O 0.73506087 0.99403377 0.25220933 1 47 Zn 0.92912664 0.99491179 0.25212903 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 0.76367080 0.25728142 0.43566448 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: 93 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 2.1125 D Electric field for dipole correction = -0.000000 -0.000000 -0.001018 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9832 -92230.9159 -92230.9243 0.0633 -3.5564 Dipole moment in unit cell = -0.0000 -0.0000 -10.8797 D Electric field for dipole correction = 0.000000 0.000000 0.005244 Ry/Bohr/e siesta: 2 -92236.9967 -92230.1712 -92230.1794 1.1538 -4.1003 Dipole moment in unit cell = 0.0000 0.0000 1.5196 D Electric field for dipole correction = -0.000000 -0.000000 -0.000732 Ry/Bohr/e siesta: 3 -92230.9360 -92230.9140 -92230.9632 0.0532 -3.5257 Dipole moment in unit cell = 0.0000 0.0000 0.6526 D Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e siesta: 4 -92230.9114 -92230.9048 -92230.9130 0.0360 -3.5049 Dipole moment in unit cell = 0.0000 0.0000 0.7359 D Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e siesta: 5 -92230.9109 -92230.9060 -92230.9144 0.0373 -3.5059 Dipole moment in unit cell = 0.0000 0.0000 0.9985 D Electric field for dipole correction = -0.000000 -0.000000 -0.000481 Ry/Bohr/e siesta: 6 -92230.9115 -92230.9075 -92230.9159 0.0111 -3.5513 Dipole moment in unit cell = 0.0000 0.0000 0.8023 D Electric field for dipole correction = -0.000000 -0.000000 -0.000387 Ry/Bohr/e siesta: 7 -92230.9101 -92230.9044 -92230.9127 0.0132 -3.5473 Dipole moment in unit cell = 0.0000 0.0000 0.5522 D Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e siesta: 8 -92230.9068 -92230.8998 -92230.9081 0.0082 -3.5313 Dipole moment in unit cell = 0.0000 0.0000 0.7037 D Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e siesta: 9 -92230.9051 -92230.9012 -92230.9096 0.0065 -3.5208 Dipole moment in unit cell = 0.0000 0.0000 0.7401 D Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e siesta: 10 -92230.9042 -92230.9018 -92230.9101 0.0026 -3.5187 Dipole moment in unit cell = 0.0000 0.0000 0.7514 D Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e siesta: 11 -92230.9040 -92230.9018 -92230.9102 0.0015 -3.5195 Dipole moment in unit cell = 0.0000 0.0000 0.7481 D Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e siesta: 12 -92230.9039 -92230.9026 -92230.9110 0.0009 -3.5198 Dipole moment in unit cell = 0.0000 0.0000 0.7453 D Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e siesta: 13 -92230.9039 -92230.9026 -92230.9109 0.0008 -3.5198 Dipole moment in unit cell = 0.0000 0.0000 0.7408 D Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e siesta: 14 -92230.9039 -92230.9031 -92230.9115 0.0004 -3.5206 Dipole moment in unit cell = 0.0000 0.0000 0.7404 D Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e siesta: E_KS(eV) = -92230.9032 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.992808 -4.824524 -2.005591 ---------------------------------------- Max 1.385917 Res 0.350118 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.339532 constrained Stress-tensor-Voigt (kbar): -21.42 -32.25 -15.61 -0.15 -0.20 1.13 (Free)E + p*V (eV/cell) -92187.0977 Target enthalpy (eV/cell) -92230.9116 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 0.470 0.211 1.979 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.179 0.226 2 11.211 0.461 0.213 1.979 1.980 1.973 1.979 1.972 0.007 0.004 0.002 0.003 0.008 0.233 0.176 0.223 3 11.278 0.483 0.224 1.977 1.982 1.972 1.971 1.968 0.008 0.004 0.003 0.006 0.009 0.234 0.196 0.240 4 11.195 0.487 0.186 1.981 1.973 1.978 1.986 1.974 0.007 0.006 0.003 0.002 0.009 0.233 0.158 0.214 5 11.229 0.464 0.217 1.978 1.981 1.972 1.980 1.971 0.007 0.004 0.002 0.002 0.008 0.236 0.179 0.228 6 11.220 0.475 0.209 1.978 1.980 1.974 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.173 0.221 13 11.215 0.350 0.243 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.223 15 11.225 0.389 0.219 1.983 1.975 1.977 1.983 1.973 0.003 0.006 0.007 0.004 0.005 0.236 0.240 0.224 17 11.218 0.373 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.220 19 11.210 0.402 0.213 1.983 1.974 1.975 1.981 1.975 0.004 0.007 0.008 0.006 0.006 0.223 0.237 0.219 21 11.214 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.221 23 11.212 0.356 0.261 1.983 1.974 1.967 1.976 1.976 0.004 0.007 0.006 0.006 0.006 0.224 0.237 0.229 25 11.188 0.365 0.227 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.224 0.224 26 11.203 0.378 0.221 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.226 0.229 27 11.204 0.376 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.229 28 11.206 0.383 0.219 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.228 29 11.195 0.373 0.224 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.225 30 11.207 0.383 0.221 1.980 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.228 37 11.202 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.207 0.405 0.202 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 41 11.203 0.391 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.192 0.381 0.215 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.230 0.225 45 11.197 0.389 0.211 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.223 47 11.200 0.393 0.208 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 49 11.171 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 0.228 0.225 50 11.174 0.336 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.225 51 11.172 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 0.228 0.225 52 11.169 0.324 0.245 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 53 11.173 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.229 0.225 54 11.174 0.336 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 63 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 0.227 0.228 0.229 65 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 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 11.154 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 71 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 0.230 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 11.193 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 0.244 0.219 76 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 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 0.480 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 0.481 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 0.480 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 1.887 -0.048 1.688 1.864 1.662 -0.083 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.779 1.888 -0.048 1.705 1.843 1.655 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.757 1.844 -0.032 1.753 1.753 1.696 -0.098 -0.096 -0.088 0.007 0.004 0.005 0.006 0.005 10 6.773 1.896 -0.053 1.707 1.864 1.626 -0.085 -0.133 -0.079 0.008 0.005 0.006 0.006 0.005 11 6.739 1.898 -0.050 1.688 1.788 1.660 -0.083 -0.114 -0.078 0.007 0.005 0.006 0.006 0.005 12 6.778 1.887 -0.047 1.706 1.842 1.654 -0.083 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.821 1.875 -0.052 1.733 1.727 1.816 -0.097 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.811 1.871 -0.049 1.722 1.754 1.786 -0.095 -0.104 -0.110 0.008 0.006 0.005 0.008 0.007 18 6.810 1.872 -0.050 1.730 1.738 1.791 -0.094 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.791 1.870 -0.046 1.725 1.749 1.761 -0.093 -0.103 -0.105 0.007 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.732 1.729 1.817 -0.096 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.777 1.872 -0.046 1.729 1.740 1.747 -0.094 -0.101 -0.102 0.007 0.006 0.005 0.007 0.007 31 6.808 1.863 -0.045 1.766 1.743 1.759 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.760 1.728 1.766 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.862 -0.044 1.767 1.741 1.753 -0.104 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.810 1.863 -0.045 1.773 1.725 1.773 -0.106 -0.101 -0.105 0.008 0.006 0.006 0.008 0.006 35 6.809 1.863 -0.045 1.765 1.744 1.761 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.819 1.862 -0.046 1.780 1.726 1.780 -0.108 -0.100 -0.108 0.008 0.006 0.006 0.008 0.006 38 6.822 1.860 -0.045 1.760 1.756 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.816 1.858 -0.043 1.755 1.758 1.767 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.822 1.861 -0.045 1.760 1.756 1.771 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.828 1.860 -0.045 1.759 1.762 1.774 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 46 6.817 1.859 -0.043 1.750 1.755 1.775 -0.099 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.816 1.858 -0.043 1.755 1.757 1.767 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.749 1.785 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.769 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.831 1.858 -0.045 1.769 1.753 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.770 1.751 1.785 -0.106 -0.106 -0.109 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 1.768 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 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 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 1.767 1.780 1.773 -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 -0.106 -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 1.813 -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 1.815 -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 1.817 -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 2.648 1.643 0.008 0.174 0.328 0.228 0.017 0.014 0.023 0.030 0.042 0.056 0.045 0.039 mulliken: Qtot = 867.000 cgvc: Finished line minimization 36. Mean atomic displacement = 0.0331 * Maximum dynamic memory allocated = 950 MB siesta: ============================== Begin CG move = 93 ============================== outcoor: Atomic coordinates (fractional): 1.00503430 0.66170850 0.37385360 1 1 Zn 0.50679475 0.66176946 0.37697975 1 2 Zn 1.02599211 0.32745412 0.37878166 1 3 Zn 0.46730347 0.32799360 0.38017813 1 4 Zn 1.00469545 0.99515808 0.37429723 1 5 Zn 0.50877234 0.99441794 0.37732978 1 6 Zn 0.68883462 0.66096663 0.38800037 2 7 O 0.18469695 0.66320672 0.38718507 2 8 O 0.66706336 0.32614921 0.39077658 2 9 O 0.21192147 0.32765214 0.38453928 2 10 O 0.69093614 1.00777908 0.39089797 2 11 O 0.18428612 0.99353929 0.38714897 2 12 O 0.23856325 0.15202867 0.35205349 1 13 Zn 0.43530277 0.15670395 0.34920915 2 14 O 0.73648600 0.83109010 0.35614532 1 15 Zn 0.92959186 0.82858756 0.34888773 2 16 O 0.23603845 0.82838243 0.35352940 1 17 Zn 0.43294772 0.82882096 0.35221268 2 18 O 0.73760606 0.49693037 0.35343198 1 19 Zn 0.93419130 0.48628921 0.35192984 2 20 O 0.23766349 0.50401524 0.35215543 1 21 Zn 0.43455986 0.49865601 0.34927551 2 22 O 0.73552247 0.16027690 0.34886813 1 23 Zn 0.93166185 0.16944246 0.35186035 2 24 O 0.49273042 0.16246996 0.28356141 1 25 Zn 0.99355087 0.82822066 0.28321561 1 26 Zn 0.49203358 0.82840098 0.28639511 1 27 Zn 0.99214257 0.49584319 0.28415070 1 28 Zn 0.49395715 0.49407019 0.28375787 1 29 Zn 0.99290057 0.16040975 0.28396228 1 30 Zn 0.18493803 0.16023040 0.28675581 2 31 O 0.68456739 0.82970127 0.28958053 2 32 O 0.18661951 0.82832308 0.28698683 2 33 O 0.68750884 0.49294322 0.28841634 2 34 O 0.18455575 0.49685665 0.28651600 2 35 O 0.68565098 0.16368957 0.28654282 2 36 O 0.24381969 0.99455714 0.25179916 1 37 Zn 0.43626918 0.99417124 0.25238090 2 38 O 0.73550285 0.66269058 0.25264516 1 39 Zn 0.92926598 0.66145470 0.25225305 2 40 O 0.24404762 0.66200159 0.25179427 1 41 Zn 0.43668329 0.66222309 0.25249596 2 42 O 0.74354903 0.32925357 0.25157614 1 43 Zn 0.93580325 0.32816160 0.25207875 2 44 O 0.23626285 0.32844396 0.25194530 1 45 Zn 0.43295095 0.32873154 0.25214869 2 46 O 0.73597108 0.99337788 0.25199231 1 47 Zn 0.92956568 0.99518317 0.25215363 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 0.77062713 0.24949031 0.43266924 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: 94 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 -0.2375 D Electric field for dipole correction = 0.000000 0.000000 0.000114 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9846 -92230.8321 -92230.8405 0.0752 -3.5414 Dipole moment in unit cell = 0.0000 0.0000 9.8023 D Electric field for dipole correction = -0.000000 -0.000000 -0.004724 Ry/Bohr/e siesta: 2 -92236.4667 -92230.4681 -92230.4766 1.2723 -3.4387 Dipole moment in unit cell = 0.0000 0.0000 0.0954 D Electric field for dipole correction = -0.000000 -0.000000 -0.000046 Ry/Bohr/e siesta: 3 -92230.9624 -92230.8334 -92230.9599 0.0645 -3.5355 Dipole moment in unit cell = 0.0000 0.0000 0.6722 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: 4 -92230.9447 -92230.8341 -92230.8426 0.0457 -3.5368 Dipole moment in unit cell = 0.0000 0.0000 0.7344 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 5 -92230.9433 -92230.8366 -92230.8449 0.0415 -3.5361 Dipole moment in unit cell = 0.0000 0.0000 0.7409 D Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e siesta: 6 -92230.9421 -92230.8882 -92230.8964 0.0143 -3.5010 Dipole moment in unit cell = 0.0000 0.0000 0.4650 D Electric field for dipole correction = -0.000000 -0.000000 -0.000224 Ry/Bohr/e siesta: 7 -92230.9437 -92230.9032 -92230.9116 0.0099 -3.4994 Dipole moment in unit cell = 0.0000 0.0000 0.7302 D Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e siesta: 8 -92230.9378 -92230.9173 -92230.9257 0.0070 -3.5237 Dipole moment in unit cell = 0.0000 0.0000 0.6995 D Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e siesta: 9 -92230.9378 -92230.9192 -92230.9275 0.0067 -3.5235 Dipole moment in unit cell = 0.0000 0.0000 0.6512 D Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e siesta: 10 -92230.9370 -92230.9294 -92230.9378 0.0018 -3.5241 Dipole moment in unit cell = 0.0000 0.0000 0.6636 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 11 -92230.9370 -92230.9294 -92230.9377 0.0018 -3.5243 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: 12 -92230.9368 -92230.9326 -92230.9409 0.0011 -3.5237 Dipole moment in unit cell = 0.0000 0.0000 0.6732 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: 13 -92230.9368 -92230.9328 -92230.9411 0.0010 -3.5238 Dipole moment in unit cell = 0.0000 0.0000 0.6781 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: 14 -92230.9368 -92230.9346 -92230.9429 0.0004 -3.5230 Dipole moment in unit cell = 0.0000 0.0000 0.6785 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: E_KS(eV) = -92230.9352 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.697513 -4.852642 -1.682523 ---------------------------------------- Max 1.385911 Res 0.349269 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.259049 constrained Stress-tensor-Voigt (kbar): -20.87 -31.94 -15.94 -0.04 -0.20 1.11 (Free)E + p*V (eV/cell) -92187.4634 Target enthalpy (eV/cell) -92230.9436 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 0.470 0.211 1.978 1.981 1.972 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.178 0.226 2 11.211 0.461 0.212 1.979 1.980 1.973 1.980 1.972 0.007 0.004 0.002 0.003 0.008 0.232 0.175 0.224 3 11.285 0.492 0.219 1.977 1.981 1.974 1.971 1.968 0.008 0.004 0.003 0.007 0.009 0.232 0.198 0.242 4 11.195 0.489 0.184 1.981 1.973 1.978 1.987 1.974 0.007 0.006 0.003 0.002 0.009 0.232 0.157 0.214 5 11.230 0.464 0.217 1.978 1.981 1.972 1.979 1.970 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.229 6 11.219 0.475 0.209 1.977 1.980 1.974 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.172 0.220 13 11.213 0.350 0.242 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.223 15 11.229 0.396 0.216 1.982 1.975 1.977 1.983 1.973 0.003 0.007 0.007 0.004 0.005 0.236 0.240 0.225 17 11.218 0.373 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.219 19 11.207 0.398 0.213 1.982 1.974 1.975 1.981 1.975 0.004 0.007 0.007 0.006 0.006 0.224 0.237 0.218 21 11.213 0.351 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.221 23 11.210 0.349 0.268 1.983 1.974 1.965 1.976 1.976 0.004 0.007 0.006 0.006 0.006 0.224 0.235 0.230 25 11.186 0.361 0.229 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.223 26 11.204 0.379 0.220 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.206 0.380 0.221 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.229 28 11.206 0.386 0.216 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.236 0.226 0.227 29 11.194 0.371 0.225 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.226 30 11.209 0.387 0.219 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.224 0.229 37 11.203 0.389 0.211 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.202 0.390 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.191 0.377 0.217 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.230 0.226 45 11.198 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.223 47 11.198 0.387 0.212 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.224 0.232 0.226 49 11.172 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 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 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 0.225 52 11.169 0.325 0.245 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 53 11.173 0.333 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.174 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 0.228 0.229 63 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 0.227 0.228 0.229 65 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 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 11.155 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 0.228 0.229 71 11.154 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 0.230 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 11.193 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 11.192 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 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 0.244 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 6.780 1.886 -0.047 1.684 1.869 1.661 -0.083 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.778 1.888 -0.048 1.704 1.843 1.654 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.756 1.842 -0.032 1.752 1.750 1.700 -0.098 -0.095 -0.089 0.007 0.004 0.004 0.006 0.005 10 6.773 1.895 -0.053 1.707 1.864 1.627 -0.085 -0.132 -0.080 0.008 0.005 0.006 0.006 0.005 11 6.731 1.896 -0.049 1.688 1.774 1.660 -0.083 -0.109 -0.076 0.007 0.005 0.006 0.006 0.005 12 6.777 1.887 -0.047 1.706 1.841 1.653 -0.083 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.820 1.874 -0.052 1.734 1.727 1.815 -0.097 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.724 1.755 1.788 -0.095 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.811 1.872 -0.050 1.730 1.739 1.791 -0.094 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.789 1.870 -0.046 1.726 1.745 1.760 -0.093 -0.102 -0.105 0.007 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.733 1.728 1.818 -0.096 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.771 1.875 -0.047 1.729 1.734 1.743 -0.094 -0.100 -0.102 0.007 0.006 0.005 0.007 0.007 31 6.809 1.863 -0.045 1.768 1.743 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.761 1.727 1.766 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.801 1.862 -0.043 1.766 1.740 1.752 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.807 1.863 -0.044 1.770 1.724 1.772 -0.105 -0.101 -0.106 0.007 0.006 0.006 0.008 0.005 35 6.808 1.863 -0.044 1.765 1.743 1.760 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.824 1.861 -0.046 1.783 1.724 1.784 -0.110 -0.098 -0.109 0.008 0.006 0.006 0.008 0.006 38 6.823 1.861 -0.045 1.759 1.756 1.773 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.816 1.858 -0.043 1.755 1.757 1.767 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.822 1.861 -0.045 1.759 1.756 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.827 1.860 -0.045 1.760 1.761 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.820 1.859 -0.044 1.751 1.757 1.775 -0.099 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.817 1.858 -0.043 1.755 1.757 1.768 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.749 1.784 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.754 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.771 1.751 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 6.842 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 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 1.767 1.779 1.773 -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 1.772 -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 1.870 -0.051 1.763 1.720 1.813 -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 1.643 -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 2.663 1.610 0.009 0.184 0.328 0.248 0.019 0.014 0.026 0.036 0.042 0.058 0.046 0.044 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 950 MB siesta: ============================== Begin CG move = 94 ============================== outcoor: Atomic coordinates (fractional): 1.00501013 0.66202559 0.37378548 1 1 Zn 0.50642639 0.66213326 0.37703843 1 2 Zn 1.02612015 0.32729718 0.38092714 1 3 Zn 0.46804209 0.32807363 0.38029208 1 4 Zn 1.00484066 0.99488308 0.37441600 1 5 Zn 0.50982600 0.99442820 0.37743674 1 6 Zn 0.68938957 0.65999061 0.38744213 2 7 O 0.18520183 0.66315437 0.38721948 2 8 O 0.66899936 0.32440248 0.39042398 2 9 O 0.21415694 0.32747687 0.38444947 2 10 O 0.69174353 1.00942360 0.39105885 2 11 O 0.18455226 0.99327868 0.38720581 2 12 O 0.23938233 0.15233931 0.35193115 1 13 Zn 0.43566351 0.15637963 0.34916585 2 14 O 0.73686219 0.83172642 0.35597996 1 15 Zn 0.93022804 0.82824034 0.34883703 2 16 O 0.23667159 0.82851079 0.35363898 1 17 Zn 0.43322884 0.82891889 0.35256195 2 18 O 0.73843032 0.49416458 0.35372905 1 19 Zn 0.93421744 0.48546175 0.35233502 2 20 O 0.23796826 0.50377994 0.35212256 1 21 Zn 0.43454501 0.49844208 0.34926684 2 22 O 0.73583250 0.15906861 0.34705904 1 23 Zn 0.93252823 0.17009626 0.35241578 2 24 O 0.49215003 0.16222672 0.28351718 1 25 Zn 0.99285910 0.82813908 0.28335297 1 26 Zn 0.49165033 0.82852458 0.28656238 1 27 Zn 0.99229431 0.49573533 0.28454626 1 28 Zn 0.49348952 0.49384642 0.28382279 1 29 Zn 0.99314206 0.16050745 0.28418109 1 30 Zn 0.18495248 0.15989419 0.28691455 2 31 O 0.68460056 0.83017614 0.28936292 2 32 O 0.18703298 0.82813965 0.28698998 2 33 O 0.68818255 0.49338769 0.28841438 2 34 O 0.18478700 0.49729585 0.28654521 2 35 O 0.68591916 0.16319868 0.28598152 2 36 O 0.24424031 0.99471442 0.25180397 1 37 Zn 0.43638849 0.99457715 0.25250141 2 38 O 0.73598025 0.66307551 0.25263179 1 39 Zn 0.92966738 0.66095937 0.25238295 2 40 O 0.24452809 0.66201176 0.25184160 1 41 Zn 0.43684155 0.66160890 0.25265487 2 42 O 0.74328979 0.32957328 0.25131587 1 43 Zn 0.93532584 0.32828588 0.25205520 2 44 O 0.23735660 0.32834661 0.25190354 1 45 Zn 0.43314315 0.32892121 0.25238115 2 46 O 0.73698405 0.99264795 0.25175079 1 47 Zn 0.93005429 0.99548518 0.25218101 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 0.77836868 0.24081976 0.42933591 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: 95 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 -0.3501 D Electric field for dipole correction = 0.000000 0.000000 0.000169 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9717 -92230.8095 -92230.8179 0.1007 -3.5465 Dipole moment in unit cell = 0.0000 0.0000 10.4324 D Electric field for dipole correction = -0.000000 -0.000000 -0.005028 Ry/Bohr/e siesta: 2 -92237.8394 -92230.3657 -92230.3742 1.3428 -3.3517 Dipole moment in unit cell = 0.0000 0.0000 0.0005 D Electric field for dipole correction = -0.000000 -0.000000 -0.000000 Ry/Bohr/e siesta: 3 -92230.9456 -92230.8104 -92230.9619 0.0862 -3.5385 Dipole moment in unit cell = 0.0000 0.0000 0.6509 D Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e siesta: 4 -92230.9235 -92230.8097 -92230.8181 0.0591 -3.5380 Dipole moment in unit cell = 0.0000 0.0000 0.7096 D Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e siesta: 5 -92230.9219 -92230.8121 -92230.8203 0.0536 -3.5370 Dipole moment in unit cell = 0.0000 0.0000 0.6974 D Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e siesta: 6 -92230.9210 -92230.8602 -92230.8684 0.0171 -3.4990 Dipole moment in unit cell = 0.0000 0.0000 0.3846 D Electric field for dipole correction = -0.000000 -0.000000 -0.000185 Ry/Bohr/e siesta: 7 -92230.9227 -92230.8772 -92230.8855 0.0118 -3.4982 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: 8 -92230.9149 -92230.8896 -92230.8980 0.0094 -3.5248 Dipole moment in unit cell = 0.0000 0.0000 0.6409 D Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e siesta: 9 -92230.9149 -92230.8916 -92230.8998 0.0089 -3.5247 Dipole moment in unit cell = 0.0000 0.0000 0.5857 D Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e siesta: 10 -92230.9136 -92230.9026 -92230.9109 0.0020 -3.5246 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: 11 -92230.9136 -92230.9025 -92230.9108 0.0020 -3.5250 Dipole moment in unit cell = 0.0000 0.0000 0.6160 D Electric field for dipole correction = -0.000000 -0.000000 -0.000297 Ry/Bohr/e siesta: 12 -92230.9134 -92230.9068 -92230.9151 0.0012 -3.5242 Dipole moment in unit cell = 0.0000 0.0000 0.6159 D Electric field for dipole correction = -0.000000 -0.000000 -0.000297 Ry/Bohr/e siesta: 13 -92230.9134 -92230.9070 -92230.9153 0.0011 -3.5244 Dipole moment in unit cell = 0.0000 0.0000 0.6229 D Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e siesta: 14 -92230.9133 -92230.9100 -92230.9183 0.0005 -3.5234 Dipole moment in unit cell = 0.0000 0.0000 0.6227 D Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e siesta: E_KS(eV) = -92230.9105 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.564652 -4.581512 -1.724332 ---------------------------------------- Max 1.385736 Res 0.357791 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.546733 constrained Stress-tensor-Voigt (kbar): -20.28 -31.59 -16.30 0.06 -0.23 1.05 (Free)E + p*V (eV/cell) -92187.7981 Target enthalpy (eV/cell) -92230.9188 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 0.470 0.211 1.978 1.981 1.971 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.178 0.227 2 11.210 0.462 0.211 1.979 1.980 1.973 1.980 1.972 0.007 0.004 0.002 0.003 0.008 0.232 0.175 0.224 3 11.294 0.504 0.213 1.977 1.980 1.975 1.971 1.968 0.008 0.005 0.004 0.007 0.009 0.228 0.201 0.243 4 11.195 0.493 0.181 1.981 1.974 1.978 1.987 1.974 0.007 0.006 0.003 0.002 0.009 0.231 0.156 0.214 5 11.232 0.463 0.218 1.978 1.980 1.972 1.979 1.970 0.008 0.004 0.002 0.003 0.009 0.236 0.180 0.231 6 11.218 0.476 0.209 1.977 1.980 1.974 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.171 0.219 13 11.211 0.350 0.241 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.223 15 11.233 0.403 0.213 1.982 1.975 1.977 1.983 1.973 0.003 0.007 0.007 0.004 0.006 0.236 0.240 0.225 17 11.219 0.373 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.244 0.244 0.219 19 11.203 0.394 0.213 1.982 1.974 1.976 1.981 1.975 0.004 0.007 0.007 0.006 0.006 0.225 0.236 0.218 21 11.212 0.351 0.241 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.221 23 11.207 0.344 0.276 1.983 1.974 1.962 1.975 1.977 0.004 0.008 0.006 0.007 0.006 0.223 0.232 0.231 25 11.183 0.356 0.232 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.222 26 11.205 0.380 0.219 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.229 27 11.208 0.384 0.218 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.229 28 11.206 0.389 0.214 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.005 0.007 0.235 0.226 0.227 29 11.193 0.369 0.226 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.211 0.391 0.217 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.236 0.223 0.229 37 11.203 0.390 0.211 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.232 0.225 39 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.225 41 11.202 0.388 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.225 43 11.189 0.374 0.219 1.982 1.975 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.230 0.226 45 11.200 0.393 0.209 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.223 47 11.195 0.381 0.216 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.224 0.232 0.226 49 11.172 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 0.228 0.225 50 11.174 0.338 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 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 0.234 0.228 0.225 52 11.169 0.326 0.244 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 53 11.174 0.334 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.225 61 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 0.228 0.229 63 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 0.227 0.228 0.229 65 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 67 11.154 0.309 0.253 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.228 0.230 69 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 0.228 0.229 71 11.154 0.307 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.227 0.227 0.230 73 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 0.218 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 0.243 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 0.219 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 11.193 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 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 0.223 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 1.678 1.874 1.660 -0.082 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.776 1.889 -0.048 1.704 1.843 1.653 -0.083 -0.136 -0.078 0.007 0.006 0.007 0.007 0.005 9 6.751 1.838 -0.030 1.750 1.746 1.701 -0.097 -0.093 -0.090 0.007 0.004 0.004 0.006 0.005 10 6.772 1.894 -0.052 1.707 1.863 1.628 -0.084 -0.131 -0.082 0.008 0.005 0.006 0.006 0.005 11 6.721 1.893 -0.047 1.688 1.760 1.659 -0.083 -0.104 -0.074 0.007 0.005 0.006 0.006 0.005 12 6.776 1.887 -0.047 1.707 1.841 1.652 -0.084 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.820 1.874 -0.052 1.736 1.726 1.814 -0.098 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.816 1.871 -0.050 1.726 1.755 1.790 -0.096 -0.104 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.812 1.873 -0.050 1.729 1.739 1.791 -0.094 -0.101 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.786 1.870 -0.045 1.728 1.741 1.759 -0.093 -0.101 -0.104 0.007 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.733 1.727 1.818 -0.097 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.764 1.878 -0.049 1.728 1.729 1.738 -0.094 -0.098 -0.100 0.007 0.006 0.005 0.007 0.007 31 6.809 1.863 -0.045 1.769 1.743 1.757 -0.105 -0.104 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.762 1.726 1.766 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.799 1.862 -0.042 1.765 1.739 1.752 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.804 1.863 -0.043 1.766 1.724 1.772 -0.104 -0.101 -0.105 0.007 0.006 0.006 0.008 0.005 35 6.808 1.863 -0.044 1.766 1.743 1.759 -0.104 -0.104 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.829 1.861 -0.047 1.788 1.723 1.788 -0.111 -0.096 -0.111 0.008 0.006 0.006 0.008 0.006 38 6.825 1.861 -0.045 1.759 1.757 1.774 -0.102 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.816 1.858 -0.043 1.755 1.756 1.768 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.822 1.861 -0.045 1.758 1.756 1.773 -0.102 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.825 1.860 -0.045 1.761 1.759 1.772 -0.103 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 46 6.822 1.859 -0.044 1.752 1.759 1.775 -0.100 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.817 1.858 -0.043 1.756 1.757 1.768 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.768 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.830 1.858 -0.045 1.767 1.758 1.775 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.045 1.771 1.755 1.781 -0.106 -0.106 -0.108 0.009 0.006 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.770 1.754 1.782 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.046 1.771 1.752 1.785 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 6.842 1.860 -0.048 1.766 1.780 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 1.767 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 6.843 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 -0.051 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 1.643 -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 2.681 1.568 0.009 0.196 0.331 0.269 0.020 0.015 0.031 0.042 0.042 0.060 0.047 0.050 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 951 MB siesta: ============================== Begin CG move = 95 ============================== outcoor: Atomic coordinates (fractional): 1.00502963 0.66176982 0.37384043 1 1 Zn 0.50672353 0.66183980 0.37699110 1 2 Zn 1.02601687 0.32742378 0.37919650 1 3 Zn 0.46744629 0.32800908 0.38020016 1 4 Zn 1.00472353 0.99510491 0.37432020 1 5 Zn 0.50897607 0.99441992 0.37735046 1 6 Zn 0.68894192 0.66077791 0.38789243 2 7 O 0.18479457 0.66319660 0.38719172 2 8 O 0.66743770 0.32581146 0.39070840 2 9 O 0.21235371 0.32761825 0.38452192 2 10 O 0.69109226 1.00809706 0.39092907 2 11 O 0.18433758 0.99348890 0.38715996 2 12 O 0.23872163 0.15208873 0.35202984 1 13 Zn 0.43537252 0.15664124 0.34920077 2 14 O 0.73655874 0.83121314 0.35611335 1 15 Zn 0.92971487 0.82852043 0.34887792 2 16 O 0.23616087 0.82840725 0.35355059 1 17 Zn 0.43300207 0.82883989 0.35228021 2 18 O 0.73776543 0.49639559 0.35348942 1 19 Zn 0.93419636 0.48612922 0.35200819 2 20 O 0.23772242 0.50396974 0.35214908 1 21 Zn 0.43455699 0.49861465 0.34927384 2 22 O 0.73558241 0.16004327 0.34851833 1 23 Zn 0.93182937 0.16956888 0.35196775 2 24 O 0.49261820 0.16242293 0.28355285 1 25 Zn 0.99341711 0.82820489 0.28324217 1 26 Zn 0.49195948 0.82842488 0.28642745 1 27 Zn 0.99217191 0.49582234 0.28422718 1 28 Zn 0.49386673 0.49402692 0.28377042 1 29 Zn 0.99294726 0.16042864 0.28400459 1 30 Zn 0.18494082 0.16016539 0.28678650 2 31 O 0.68457380 0.82979309 0.28953845 2 32 O 0.18669945 0.82828761 0.28698744 2 33 O 0.68763911 0.49302916 0.28841596 2 34 O 0.18460046 0.49694157 0.28652165 2 35 O 0.68570283 0.16359465 0.28643429 2 36 O 0.24390102 0.99458755 0.25180009 1 37 Zn 0.43629225 0.99424972 0.25240420 2 38 O 0.73559516 0.66276501 0.25264257 1 39 Zn 0.92934359 0.66135893 0.25227817 2 40 O 0.24414052 0.66200356 0.25180342 1 41 Zn 0.43671389 0.66210434 0.25252669 2 42 O 0.74349891 0.32931539 0.25152581 1 43 Zn 0.93571094 0.32818563 0.25207419 2 44 O 0.23647433 0.32842514 0.25193723 1 45 Zn 0.43298812 0.32876822 0.25219364 2 46 O 0.73616695 0.99323674 0.25194561 1 47 Zn 0.92966016 0.99524156 0.25215893 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 0.77212401 0.24781380 0.43202472 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: 96 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 1.9479 D Electric field for dipole correction = -0.000000 -0.000000 -0.000939 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.0127 -92230.9593 -92230.9675 0.0837 -3.5597 Dipole moment in unit cell = -0.0000 -0.0000 -10.5559 D Electric field for dipole correction = 0.000000 0.000000 0.005088 Ry/Bohr/e siesta: 2 -92236.5925 -92230.2547 -92230.2629 1.1270 -4.0857 Dipole moment in unit cell = 0.0000 0.0000 1.2974 D Electric field for dipole correction = -0.000000 -0.000000 -0.000625 Ry/Bohr/e siesta: 3 -92230.9645 -92230.9570 -92231.0030 0.0684 -3.5271 Dipole moment in unit cell = 0.0000 0.0000 0.5709 D Electric field for dipole correction = -0.000000 -0.000000 -0.000275 Ry/Bohr/e siesta: 4 -92230.9466 -92230.9494 -92230.9576 0.0486 -3.5108 Dipole moment in unit cell = 0.0000 0.0000 0.6431 D Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e siesta: 5 -92230.9462 -92230.9503 -92230.9587 0.0500 -3.5118 Dipole moment in unit cell = 0.0000 0.0000 0.8536 D Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e siesta: 6 -92230.9456 -92230.9425 -92230.9508 0.0122 -3.5513 Dipole moment in unit cell = 0.0000 0.0000 0.7007 D Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e siesta: 7 -92230.9442 -92230.9401 -92230.9484 0.0129 -3.5471 Dipole moment in unit cell = 0.0000 0.0000 0.4905 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e siesta: 8 -92230.9406 -92230.9345 -92230.9428 0.0096 -3.5279 Dipole moment in unit cell = 0.0000 0.0000 0.6445 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 9 -92230.9398 -92230.9342 -92230.9425 0.0080 -3.5224 Dipole moment in unit cell = 0.0000 0.0000 0.6610 D Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e siesta: 10 -92230.9387 -92230.9344 -92230.9427 0.0020 -3.5210 Dipole moment in unit cell = 0.0000 0.0000 0.6822 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: 11 -92230.9387 -92230.9346 -92230.9429 0.0019 -3.5226 Dipole moment in unit cell = 0.0000 0.0000 0.6686 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 12 -92230.9386 -92230.9360 -92230.9443 0.0009 -3.5229 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: 13 -92230.9386 -92230.9360 -92230.9444 0.0009 -3.5230 Dipole moment in unit cell = 0.0000 0.0000 0.6674 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 14 -92230.9386 -92230.9372 -92230.9455 0.0004 -3.5238 Dipole moment in unit cell = 0.0000 0.0000 0.6684 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: E_KS(eV) = -92230.9373 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.668285 -4.808130 -1.436844 ---------------------------------------- Max 1.385940 Res 0.350464 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.310578 constrained Stress-tensor-Voigt (kbar): -20.75 -31.88 -16.02 -0.03 -0.21 1.10 (Free)E + p*V (eV/cell) -92187.5257 Target enthalpy (eV/cell) -92230.9456 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 0.470 0.211 1.978 1.981 1.972 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.235 0.178 0.226 2 11.211 0.461 0.212 1.979 1.980 1.973 1.980 1.972 0.007 0.004 0.002 0.003 0.008 0.232 0.175 0.224 3 11.286 0.494 0.218 1.977 1.981 1.974 1.971 1.968 0.008 0.004 0.004 0.007 0.009 0.231 0.198 0.242 4 11.195 0.490 0.183 1.981 1.973 1.978 1.987 1.974 0.007 0.006 0.003 0.002 0.009 0.232 0.157 0.214 5 11.231 0.463 0.218 1.978 1.981 1.972 1.979 1.970 0.007 0.004 0.002 0.003 0.008 0.236 0.179 0.229 6 11.219 0.476 0.209 1.977 1.980 1.974 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.237 0.172 0.220 13 11.213 0.350 0.242 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.245 0.243 0.223 15 11.230 0.397 0.216 1.982 1.975 1.977 1.983 1.973 0.003 0.007 0.007 0.004 0.005 0.236 0.240 0.225 17 11.218 0.373 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.244 0.243 0.219 19 11.206 0.397 0.213 1.982 1.974 1.975 1.981 1.975 0.004 0.007 0.007 0.006 0.006 0.224 0.236 0.218 21 11.213 0.351 0.241 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.221 23 11.209 0.348 0.270 1.983 1.974 1.964 1.975 1.976 0.004 0.007 0.006 0.007 0.006 0.223 0.234 0.230 25 11.185 0.360 0.230 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.223 26 11.204 0.379 0.220 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.206 0.381 0.220 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.229 28 11.206 0.387 0.216 1.981 1.974 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.226 0.227 29 11.194 0.371 0.225 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.226 30 11.209 0.388 0.219 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.224 0.229 37 11.203 0.389 0.211 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 39 11.206 0.404 0.202 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.226 0.231 0.226 41 11.202 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.226 43 11.190 0.377 0.217 1.982 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.230 0.226 45 11.198 0.391 0.210 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.223 47 11.197 0.386 0.212 1.983 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.224 0.232 0.226 49 11.172 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 0.228 0.225 50 11.174 0.337 0.238 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.225 51 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 0.225 52 11.169 0.325 0.245 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 53 11.174 0.333 0.241 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.174 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.235 0.228 0.225 61 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 0.228 0.229 63 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 0.227 0.228 0.229 65 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 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 11.155 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 0.228 0.229 71 11.154 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 0.230 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 11.193 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 11.192 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 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 6.780 1.885 -0.046 1.683 1.870 1.661 -0.082 -0.140 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.777 1.889 -0.048 1.704 1.843 1.654 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.755 1.841 -0.031 1.752 1.749 1.700 -0.098 -0.095 -0.090 0.007 0.004 0.004 0.006 0.005 10 6.773 1.895 -0.053 1.707 1.864 1.627 -0.085 -0.132 -0.080 0.008 0.005 0.006 0.006 0.005 11 6.729 1.896 -0.048 1.688 1.771 1.660 -0.083 -0.108 -0.076 0.007 0.005 0.006 0.006 0.005 12 6.777 1.887 -0.047 1.706 1.841 1.653 -0.083 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.820 1.874 -0.052 1.735 1.727 1.815 -0.097 -0.101 -0.116 0.008 0.007 0.006 0.008 0.006 16 6.814 1.871 -0.050 1.724 1.755 1.788 -0.095 -0.104 -0.111 0.008 0.007 0.005 0.008 0.007 18 6.811 1.872 -0.050 1.730 1.739 1.791 -0.094 -0.100 -0.112 0.008 0.006 0.005 0.008 0.007 20 6.788 1.870 -0.046 1.727 1.744 1.760 -0.093 -0.102 -0.105 0.007 0.006 0.005 0.008 0.007 22 6.822 1.874 -0.052 1.733 1.728 1.818 -0.096 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.770 1.875 -0.048 1.728 1.733 1.742 -0.094 -0.099 -0.101 0.007 0.006 0.005 0.007 0.007 31 6.809 1.863 -0.045 1.768 1.743 1.758 -0.104 -0.104 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.761 1.727 1.766 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.800 1.862 -0.043 1.765 1.740 1.752 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.806 1.863 -0.044 1.769 1.724 1.772 -0.105 -0.101 -0.105 0.007 0.006 0.006 0.008 0.005 35 6.808 1.863 -0.044 1.765 1.743 1.760 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.825 1.861 -0.046 1.784 1.724 1.785 -0.110 -0.098 -0.110 0.008 0.006 0.006 0.008 0.006 38 6.824 1.861 -0.045 1.759 1.757 1.773 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.816 1.858 -0.043 1.755 1.757 1.767 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 42 6.822 1.861 -0.045 1.759 1.756 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.826 1.860 -0.045 1.760 1.760 1.773 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 46 6.820 1.859 -0.044 1.751 1.757 1.775 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.817 1.858 -0.043 1.756 1.757 1.768 -0.101 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.831 1.858 -0.045 1.769 1.750 1.784 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.758 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.770 1.754 1.780 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.835 1.858 -0.045 1.770 1.754 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.771 1.752 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.843 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 66 6.842 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 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 1.773 -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 1.772 -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 1.870 -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 1.643 -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 2.667 1.602 0.009 0.187 0.328 0.252 0.019 0.014 0.027 0.037 0.042 0.059 0.046 0.045 mulliken: Qtot = 867.000 cgvc: Finished line minimization 37. Mean atomic displacement = 0.0403 * Maximum dynamic memory allocated = 952 MB siesta: ============================== Begin CG move = 96 ============================== outcoor: Atomic coordinates (fractional): 1.00545669 0.66068323 0.37380234 1 1 Zn 0.50767954 0.66152613 0.37729808 1 2 Zn 1.02547484 0.32805434 0.38221796 1 3 Zn 0.46847230 0.32800821 0.38026582 1 4 Zn 1.00555828 0.99510217 0.37447857 1 5 Zn 0.51022862 0.99455472 0.37741629 1 6 Zn 0.68844497 0.65977661 0.38714600 2 7 O 0.18481515 0.66302768 0.38709821 2 8 O 0.66825380 0.32289593 0.38999373 2 9 O 0.21347062 0.32772398 0.38467556 2 10 O 0.69279385 1.01085199 0.39074031 2 11 O 0.18428046 0.99350488 0.38713284 2 12 O 0.23912508 0.15198081 0.35219537 1 13 Zn 0.43574686 0.15612563 0.34922166 2 14 O 0.73650514 0.83105258 0.35611810 1 15 Zn 0.92977615 0.82894228 0.34895074 2 16 O 0.23646907 0.82832984 0.35364946 1 17 Zn 0.43288268 0.83011524 0.35243914 2 18 O 0.73801290 0.49308249 0.35389999 1 19 Zn 0.93393413 0.48545450 0.35236512 2 20 O 0.23712994 0.50388396 0.35216107 1 21 Zn 0.43426443 0.49838628 0.34935212 2 22 O 0.73623481 0.15862255 0.34711776 1 23 Zn 0.93225785 0.16994671 0.35215018 2 24 O 0.49220211 0.16239026 0.28340030 1 25 Zn 0.99355237 0.82803868 0.28333127 1 26 Zn 0.49201175 0.82821190 0.28645371 1 27 Zn 0.99253581 0.49483731 0.28499811 1 28 Zn 0.49484121 0.49398813 0.28385871 1 29 Zn 0.99375234 0.16179085 0.28430243 1 30 Zn 0.18508297 0.15991094 0.28675007 2 31 O 0.68450984 0.83062300 0.28935585 2 32 O 0.18695586 0.82830020 0.28693387 2 33 O 0.68760842 0.49330149 0.28832478 2 34 O 0.18503363 0.49706597 0.28661937 2 35 O 0.68509134 0.16299494 0.28496200 2 36 O 0.24360068 0.99451419 0.25177159 1 37 Zn 0.43676493 0.99384294 0.25250883 2 38 O 0.73581110 0.66287624 0.25246890 1 39 Zn 0.93041086 0.66087839 0.25219414 2 40 O 0.24378600 0.66212016 0.25180892 1 41 Zn 0.43728452 0.66261848 0.25267622 2 42 O 0.74404878 0.33028714 0.25139127 1 43 Zn 0.93513180 0.32809788 0.25219236 2 44 O 0.23771273 0.32841768 0.25210648 1 45 Zn 0.43184911 0.32860702 0.25212016 2 46 O 0.73654446 0.99217388 0.25161827 1 47 Zn 0.93088386 0.99575689 0.25213127 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 0.77973534 0.23826206 0.42895245 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: 97 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 0.3787 D Electric field for dipole correction = -0.000000 -0.000000 -0.000183 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9908 -92230.7894 -92230.7977 0.0915 -3.5095 Dipole moment in unit cell = 0.0000 0.0000 4.5499 D Electric field for dipole correction = -0.000000 -0.000000 -0.002193 Ry/Bohr/e siesta: 2 -92231.4916 -92230.8207 -92230.8290 0.1296 -3.7791 Dipole moment in unit cell = 0.0000 0.0000 1.3448 D Electric field for dipole correction = -0.000000 -0.000000 -0.000648 Ry/Bohr/e siesta: 3 -92230.9717 -92230.8279 -92230.8385 0.0280 -3.5360 Dipole moment in unit cell = 0.0000 0.0000 1.4014 D Electric field for dipole correction = -0.000000 -0.000000 -0.000675 Ry/Bohr/e siesta: 4 -92230.9737 -92230.8288 -92230.8369 0.0276 -3.5387 Dipole moment in unit cell = 0.0000 0.0000 1.0173 D Electric field for dipole correction = -0.000000 -0.000000 -0.000490 Ry/Bohr/e siesta: 5 -92230.9659 -92230.8803 -92230.8884 0.0228 -3.5136 Dipole moment in unit cell = 0.0000 0.0000 0.6397 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 6 -92230.9664 -92230.8928 -92230.9009 0.0208 -3.5021 Dipole moment in unit cell = 0.0000 0.0000 0.7586 D Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e siesta: 7 -92230.9589 -92230.9063 -92230.9145 0.0114 -3.5088 Dipole moment in unit cell = 0.0000 0.0000 0.7795 D Electric field for dipole correction = -0.000000 -0.000000 -0.000376 Ry/Bohr/e siesta: 8 -92230.9581 -92230.9330 -92230.9412 0.0102 -3.5150 Dipole moment in unit cell = 0.0000 0.0000 0.7414 D Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e siesta: 9 -92230.9559 -92230.9434 -92230.9516 0.0058 -3.5122 Dipole moment in unit cell = 0.0000 0.0000 0.7434 D Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e siesta: 10 -92230.9557 -92230.9472 -92230.9554 0.0020 -3.5129 Dipole moment in unit cell = 0.0000 0.0000 0.7534 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 11 -92230.9555 -92230.9506 -92230.9588 0.0007 -3.5142 Dipole moment in unit cell = 0.0000 0.0000 0.7522 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 12 -92230.9555 -92230.9507 -92230.9589 0.0007 -3.5141 Dipole moment in unit cell = 0.0000 0.0000 0.7536 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 13 -92230.9555 -92230.9529 -92230.9611 0.0003 -3.5128 Dipole moment in unit cell = 0.0000 0.0000 0.7522 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: E_KS(eV) = -92230.9531 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.424626 -4.503106 -1.223957 ---------------------------------------- Max 1.387217 Res 0.350481 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.403989 constrained Stress-tensor-Voigt (kbar): -20.82 -31.21 -15.78 -0.16 -0.26 1.36 (Free)E + p*V (eV/cell) -92188.0737 Target enthalpy (eV/cell) -92230.9613 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 11.230 0.473 0.211 1.978 1.981 1.971 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.236 0.179 0.227 2 11.214 0.465 0.211 1.979 1.980 1.973 1.980 1.971 0.007 0.004 0.002 0.003 0.008 0.232 0.176 0.224 3 11.306 0.518 0.208 1.977 1.980 1.975 1.972 1.968 0.008 0.005 0.004 0.007 0.009 0.226 0.204 0.245 4 11.197 0.493 0.181 1.981 1.974 1.978 1.987 1.975 0.007 0.006 0.003 0.002 0.009 0.232 0.157 0.214 5 11.232 0.461 0.220 1.978 1.980 1.971 1.978 1.970 0.008 0.004 0.002 0.003 0.009 0.237 0.180 0.230 6 11.219 0.477 0.209 1.977 1.980 1.974 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.238 0.170 0.219 13 11.212 0.353 0.239 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.242 0.222 15 11.230 0.402 0.213 1.982 1.975 1.977 1.983 1.973 0.003 0.007 0.007 0.004 0.006 0.234 0.239 0.225 17 11.216 0.372 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.243 0.219 19 11.202 0.394 0.212 1.982 1.974 1.976 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.224 0.235 0.218 21 11.210 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.243 0.221 23 11.206 0.342 0.277 1.983 1.974 1.963 1.974 1.977 0.004 0.007 0.006 0.007 0.006 0.223 0.231 0.232 25 11.183 0.357 0.231 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.222 26 11.207 0.383 0.218 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.204 0.378 0.221 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.229 28 11.207 0.391 0.214 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.235 0.226 0.227 29 11.196 0.375 0.223 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.208 0.387 0.219 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.236 0.224 0.229 37 11.202 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.232 0.225 39 11.208 0.408 0.200 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 41 11.202 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.186 0.368 0.222 1.982 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.230 0.226 45 11.195 0.386 0.212 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.229 0.224 47 11.193 0.378 0.216 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.226 49 11.172 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 0.228 0.225 50 11.173 0.335 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 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 0.234 0.228 0.225 52 11.170 0.327 0.244 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 53 11.173 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 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 0.234 0.228 0.225 61 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 0.229 0.228 0.229 63 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 0.227 0.228 0.230 65 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 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 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 0.230 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 11.193 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 11.192 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 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 0.244 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 11.210 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 6.784 1.882 -0.046 1.680 1.878 1.662 -0.083 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.779 1.888 -0.048 1.705 1.844 1.654 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.748 1.837 -0.029 1.750 1.743 1.700 -0.097 -0.092 -0.089 0.007 0.004 0.004 0.006 0.005 10 6.770 1.894 -0.052 1.706 1.861 1.628 -0.084 -0.131 -0.081 0.008 0.005 0.006 0.006 0.005 11 6.722 1.891 -0.047 1.688 1.759 1.663 -0.084 -0.103 -0.075 0.007 0.005 0.006 0.006 0.005 12 6.780 1.887 -0.047 1.708 1.843 1.654 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.819 1.874 -0.052 1.736 1.726 1.813 -0.097 -0.101 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.811 1.871 -0.050 1.724 1.754 1.785 -0.096 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.807 1.873 -0.050 1.729 1.738 1.787 -0.094 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.786 1.871 -0.046 1.730 1.738 1.760 -0.094 -0.101 -0.105 0.007 0.006 0.005 0.008 0.007 22 6.819 1.875 -0.052 1.731 1.726 1.817 -0.096 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.761 1.878 -0.049 1.731 1.725 1.734 -0.095 -0.097 -0.099 0.007 0.006 0.005 0.007 0.007 31 6.810 1.863 -0.045 1.768 1.745 1.757 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.763 1.724 1.767 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.801 1.862 -0.043 1.765 1.740 1.753 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.806 1.863 -0.044 1.769 1.727 1.769 -0.105 -0.102 -0.105 0.007 0.006 0.006 0.008 0.005 35 6.809 1.863 -0.045 1.766 1.743 1.760 -0.104 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.826 1.861 -0.046 1.784 1.727 1.785 -0.110 -0.098 -0.110 0.008 0.006 0.006 0.008 0.006 38 6.824 1.860 -0.045 1.759 1.756 1.775 -0.102 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.813 1.858 -0.042 1.755 1.753 1.767 -0.101 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 42 6.821 1.861 -0.045 1.758 1.755 1.773 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.827 1.860 -0.045 1.763 1.760 1.772 -0.103 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.822 1.859 -0.044 1.755 1.759 1.773 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.814 1.858 -0.043 1.755 1.754 1.769 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.769 1.749 1.785 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 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 59 6.834 1.858 -0.045 1.769 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.046 1.771 1.754 1.785 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 6.842 1.860 -0.048 1.766 1.780 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 1.767 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 6.843 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 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 -0.083 -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 2.692 1.565 0.009 0.198 0.332 0.273 0.020 0.017 0.032 0.043 0.042 0.060 0.048 0.051 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 954 MB siesta: ============================== Begin CG move = 97 ============================== outcoor: Atomic coordinates (fractional): 1.00542777 0.66075680 0.37380492 1 1 Zn 0.50761481 0.66154737 0.37727730 1 2 Zn 1.02551154 0.32801165 0.38201339 1 3 Zn 0.46840283 0.32800826 0.38026137 1 4 Zn 1.00550177 0.99510236 0.37446785 1 5 Zn 0.51014382 0.99454560 0.37741183 1 6 Zn 0.68847861 0.65984440 0.38719654 2 7 O 0.18481376 0.66303912 0.38710454 2 8 O 0.66819855 0.32309332 0.39004211 2 9 O 0.21339500 0.32771682 0.38466516 2 10 O 0.69267865 1.01066547 0.39075309 2 11 O 0.18428433 0.99350380 0.38713467 2 12 O 0.23909777 0.15198812 0.35218417 1 13 Zn 0.43572151 0.15616054 0.34922024 2 14 O 0.73650877 0.83106345 0.35611778 1 15 Zn 0.92977200 0.82891372 0.34894581 2 16 O 0.23644821 0.82833508 0.35364276 1 17 Zn 0.43289076 0.83002890 0.35242838 2 18 O 0.73799614 0.49330680 0.35387219 1 19 Zn 0.93395188 0.48550018 0.35234095 2 20 O 0.23717005 0.50388977 0.35216025 1 21 Zn 0.43428423 0.49840174 0.34934682 2 22 O 0.73619064 0.15871874 0.34721259 1 23 Zn 0.93222884 0.16992113 0.35213783 2 24 O 0.49223028 0.16239247 0.28341063 1 25 Zn 0.99354322 0.82804993 0.28332523 1 26 Zn 0.49200822 0.82822632 0.28645193 1 27 Zn 0.99251118 0.49490400 0.28494592 1 28 Zn 0.49477523 0.49399076 0.28385273 1 29 Zn 0.99369784 0.16169862 0.28428227 1 30 Zn 0.18507334 0.15992816 0.28675253 2 31 O 0.68451417 0.83056681 0.28936821 2 32 O 0.18693850 0.82829935 0.28693750 2 33 O 0.68761050 0.49328305 0.28833095 2 34 O 0.18500430 0.49705755 0.28661275 2 35 O 0.68513274 0.16303554 0.28506168 2 36 O 0.24362102 0.99451915 0.25177352 1 37 Zn 0.43673293 0.99387048 0.25250175 2 38 O 0.73579648 0.66286871 0.25248065 1 39 Zn 0.93033860 0.66091092 0.25219983 2 40 O 0.24381000 0.66211227 0.25180855 1 41 Zn 0.43724589 0.66258367 0.25266610 2 42 O 0.74401155 0.33022134 0.25140038 1 43 Zn 0.93517101 0.32810382 0.25218436 2 44 O 0.23762889 0.32841818 0.25209502 1 45 Zn 0.43192623 0.32861793 0.25212514 2 46 O 0.73651891 0.99224584 0.25164044 1 47 Zn 0.93080101 0.99572200 0.25213315 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 0.77922003 0.23890874 0.42916045 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: 98 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 0.7982 D Electric field for dipole correction = -0.000000 -0.000000 -0.000385 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92230.9562 -92230.9619 -92230.9701 0.0262 -3.5143 Dipole moment in unit cell = 0.0000 0.0000 0.2338 D Electric field for dipole correction = -0.000000 -0.000000 -0.000113 Ry/Bohr/e siesta: 2 -92230.9676 -92230.9555 -92230.9637 0.0172 -3.5087 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: 3 -92230.9564 -92230.9606 -92230.9690 0.0196 -3.5119 Dipole moment in unit cell = 0.0000 0.0000 0.6467 D Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e siesta: 4 -92230.9567 -92230.9586 -92230.9668 0.0107 -3.5124 Dipole moment in unit cell = 0.0000 0.0000 0.7438 D Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e siesta: 5 -92230.9563 -92230.9562 -92230.9644 0.0044 -3.5159 Dipole moment in unit cell = 0.0000 0.0000 0.7428 D Electric field for dipole correction = -0.000000 -0.000000 -0.000358 Ry/Bohr/e siesta: 6 -92230.9562 -92230.9560 -92230.9642 0.0015 -3.5137 Dipole moment in unit cell = 0.0000 0.0000 0.7445 D Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e siesta: 7 -92230.9561 -92230.9559 -92230.9641 0.0010 -3.5134 Dipole moment in unit cell = 0.0000 0.0000 0.7470 D Electric field for dipole correction = -0.000000 -0.000000 -0.000360 Ry/Bohr/e siesta: 8 -92230.9562 -92230.9560 -92230.9642 0.0002 -3.5137 Dipole moment in unit cell = 0.0000 0.0000 0.7472 D Electric field for dipole correction = -0.000000 -0.000000 -0.000360 Ry/Bohr/e siesta: E_KS(eV) = -92230.9560 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.434762 -4.505029 -1.296007 ---------------------------------------- Max 1.387098 Res 0.349836 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.347562 constrained Stress-tensor-Voigt (kbar): -20.82 -31.26 -15.79 -0.15 -0.25 1.35 (Free)E + p*V (eV/cell) -92188.0321 Target enthalpy (eV/cell) -92230.9642 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 11.230 0.473 0.211 1.978 1.981 1.971 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.236 0.179 0.227 2 11.213 0.464 0.211 1.979 1.980 1.973 1.980 1.971 0.007 0.004 0.002 0.003 0.008 0.232 0.176 0.224 3 11.304 0.516 0.209 1.977 1.980 1.975 1.971 1.968 0.008 0.005 0.004 0.007 0.009 0.227 0.203 0.244 4 11.197 0.493 0.181 1.981 1.974 1.978 1.987 1.975 0.007 0.006 0.003 0.002 0.009 0.232 0.157 0.214 5 11.232 0.461 0.220 1.978 1.980 1.971 1.978 1.970 0.008 0.004 0.002 0.003 0.009 0.237 0.180 0.230 6 11.219 0.477 0.209 1.977 1.980 1.974 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.238 0.170 0.219 13 11.212 0.353 0.239 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.242 0.222 15 11.230 0.401 0.213 1.982 1.975 1.977 1.983 1.973 0.003 0.007 0.007 0.004 0.006 0.234 0.239 0.225 17 11.216 0.372 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.219 19 11.202 0.394 0.212 1.982 1.974 1.976 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.224 0.236 0.218 21 11.210 0.350 0.242 1.983 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.243 0.221 23 11.207 0.342 0.276 1.983 1.974 1.963 1.974 1.977 0.004 0.007 0.006 0.007 0.006 0.223 0.231 0.231 25 11.183 0.357 0.231 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.235 0.225 0.222 26 11.207 0.383 0.218 1.980 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.226 0.229 27 11.204 0.378 0.221 1.982 1.974 1.977 1.981 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.229 28 11.207 0.391 0.214 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.235 0.226 0.227 29 11.196 0.374 0.223 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.225 0.226 30 11.208 0.387 0.219 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.236 0.224 0.229 37 11.202 0.389 0.211 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.232 0.225 39 11.208 0.407 0.201 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 41 11.202 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 43 11.186 0.368 0.221 1.982 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.230 0.226 45 11.196 0.387 0.212 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.229 0.223 47 11.193 0.379 0.216 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.226 49 11.172 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 0.228 0.225 50 11.173 0.336 0.239 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.228 0.224 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 0.234 0.228 0.225 52 11.170 0.327 0.244 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 53 11.173 0.333 0.241 1.980 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 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 0.234 0.228 0.225 61 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 0.229 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 0.227 0.228 0.230 65 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 67 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 0.230 69 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 0.229 0.228 0.229 71 11.153 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 0.230 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 11.193 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 11.192 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 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 6.783 1.882 -0.046 1.680 1.877 1.662 -0.083 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.779 1.888 -0.048 1.705 1.844 1.654 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.748 1.837 -0.029 1.750 1.744 1.700 -0.097 -0.092 -0.089 0.007 0.004 0.004 0.006 0.005 10 6.771 1.894 -0.052 1.706 1.861 1.628 -0.084 -0.131 -0.081 0.008 0.005 0.006 0.006 0.005 11 6.723 1.892 -0.047 1.688 1.760 1.663 -0.084 -0.103 -0.076 0.007 0.005 0.006 0.006 0.005 12 6.780 1.887 -0.047 1.708 1.842 1.654 -0.084 -0.135 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.819 1.874 -0.052 1.736 1.726 1.813 -0.097 -0.101 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.811 1.871 -0.050 1.724 1.754 1.786 -0.096 -0.104 -0.110 0.008 0.007 0.005 0.008 0.007 18 6.807 1.873 -0.050 1.729 1.738 1.787 -0.094 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.786 1.871 -0.046 1.730 1.738 1.760 -0.094 -0.101 -0.105 0.007 0.006 0.005 0.008 0.007 22 6.819 1.875 -0.052 1.731 1.726 1.817 -0.096 -0.101 -0.117 0.009 0.007 0.006 0.008 0.006 24 6.761 1.878 -0.048 1.731 1.725 1.735 -0.095 -0.097 -0.100 0.007 0.006 0.005 0.007 0.007 31 6.809 1.863 -0.045 1.768 1.745 1.757 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.763 1.724 1.767 -0.103 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.801 1.862 -0.043 1.765 1.740 1.753 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.806 1.863 -0.044 1.769 1.727 1.770 -0.105 -0.102 -0.105 0.007 0.006 0.006 0.008 0.005 35 6.809 1.863 -0.045 1.766 1.743 1.760 -0.104 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.826 1.861 -0.046 1.784 1.727 1.785 -0.110 -0.098 -0.110 0.008 0.006 0.006 0.008 0.006 38 6.824 1.860 -0.045 1.759 1.756 1.775 -0.102 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.813 1.858 -0.042 1.755 1.753 1.767 -0.101 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 42 6.821 1.861 -0.045 1.758 1.755 1.773 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.827 1.860 -0.045 1.763 1.760 1.772 -0.103 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.822 1.859 -0.044 1.754 1.759 1.773 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.814 1.858 -0.043 1.755 1.754 1.768 -0.101 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.769 1.749 1.785 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 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 59 6.834 1.858 -0.045 1.769 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.046 1.771 1.754 1.785 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 6.842 1.860 -0.048 1.766 1.780 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 1.767 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 6.843 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 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 1.813 -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 1.643 -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 2.690 1.568 0.009 0.198 0.332 0.272 0.020 0.017 0.032 0.043 0.042 0.060 0.047 0.050 mulliken: Qtot = 867.000 cgvc: Finished line minimization 38. Mean atomic displacement = 0.0375 * Maximum dynamic memory allocated = 955 MB siesta: ============================== Begin CG move = 98 ============================== outcoor: Atomic coordinates (fractional): 1.00499883 0.66048067 0.37369791 1 1 Zn 0.50680505 0.66139669 0.37716310 1 2 Zn 1.02475491 0.32838766 0.38469894 1 3 Zn 0.46954440 0.32753326 0.38013714 1 4 Zn 1.00514495 0.99545080 0.37457137 1 5 Zn 0.51212707 0.99496155 0.37740758 1 6 Zn 0.68868544 0.65936585 0.38671028 2 7 O 0.18456233 0.66309176 0.38705721 2 8 O 0.66910739 0.31863344 0.38962507 2 9 O 0.21241725 0.32784214 0.38509432 2 10 O 0.69536458 1.01373731 0.39062576 2 11 O 0.18470106 0.99359100 0.38717924 2 12 O 0.23926017 0.15205302 0.35233845 1 13 Zn 0.43614107 0.15596306 0.34929202 2 14 O 0.73666465 0.83006306 0.35608940 1 15 Zn 0.92942704 0.82917977 0.34923629 2 16 O 0.23612144 0.82821449 0.35367542 1 17 Zn 0.43337277 0.83060441 0.35255096 2 18 O 0.73750215 0.49235338 0.35429452 1 19 Zn 0.93415321 0.48424139 0.35275721 2 20 O 0.23638660 0.50350368 0.35215177 1 21 Zn 0.43414719 0.49864848 0.34953432 2 22 O 0.73616793 0.15827672 0.34507818 1 23 Zn 0.93238289 0.17057030 0.35209597 2 24 O 0.49176298 0.16257764 0.28328501 1 25 Zn 0.99430927 0.82810689 0.28321551 1 26 Zn 0.49239371 0.82809854 0.28646035 1 27 Zn 0.99293705 0.49422566 0.28616731 1 28 Zn 0.49514858 0.49403669 0.28386578 1 29 Zn 0.99435954 0.16231971 0.28465974 1 30 Zn 0.18576453 0.15999757 0.28669238 2 31 O 0.68469900 0.83090540 0.28948171 2 32 O 0.18699052 0.82844284 0.28698606 2 33 O 0.68749677 0.49330511 0.28835862 2 34 O 0.18528645 0.49676183 0.28669851 2 35 O 0.68414315 0.16272603 0.28365740 2 36 O 0.24343063 0.99426476 0.25173513 1 37 Zn 0.43674728 0.99296155 0.25242509 2 38 O 0.73596773 0.66273485 0.25237294 1 39 Zn 0.93145819 0.66018580 0.25220086 2 40 O 0.24348520 0.66212659 0.25175434 1 41 Zn 0.43754994 0.66312557 0.25267590 2 42 O 0.74440818 0.33122479 0.25139059 1 43 Zn 0.93541319 0.32844088 0.25236004 2 44 O 0.23721026 0.32851681 0.25220877 1 45 Zn 0.43111763 0.32878529 0.25188814 2 46 O 0.73681659 0.99136038 0.25142974 1 47 Zn 0.93222720 0.99632985 0.25224365 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 0.78482210 0.23016696 0.42660341 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: 99 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 -92231.0526 -92230.8750 -92230.8833 0.1220 -3.5220 Dipole moment in unit cell = 0.0000 0.0000 5.6400 D Electric field for dipole correction = -0.000000 -0.000000 -0.002718 Ry/Bohr/e siesta: 2 -92231.9139 -92230.8057 -92230.8140 0.2160 -3.8266 Dipole moment in unit cell = 0.0000 0.0000 0.9413 D Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e siesta: 3 -92231.0214 -92230.8934 -92230.9221 0.0701 -3.5261 Dipole moment in unit cell = 0.0000 0.0000 1.0332 D Electric field for dipole correction = -0.000000 -0.000000 -0.000498 Ry/Bohr/e siesta: 4 -92231.0202 -92230.8968 -92230.9048 0.0611 -3.5272 Dipole moment in unit cell = 0.0000 0.0000 0.9294 D Electric field for dipole correction = -0.000000 -0.000000 -0.000448 Ry/Bohr/e siesta: 5 -92231.0161 -92230.9368 -92230.9448 0.0225 -3.4996 Dipole moment in unit cell = 0.0000 0.0000 0.7417 D Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e siesta: 6 -92231.0191 -92230.9465 -92230.9546 0.0230 -3.4912 Dipole moment in unit cell = 0.0000 0.0000 0.9631 D Electric field for dipole correction = -0.000000 -0.000000 -0.000464 Ry/Bohr/e siesta: 7 -92231.0111 -92230.9695 -92230.9777 0.0166 -3.5138 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: 8 -92231.0112 -92230.9834 -92230.9915 0.0132 -3.5158 Dipole moment in unit cell = 0.0000 0.0000 0.7368 D Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e siesta: 9 -92231.0090 -92230.9930 -92231.0011 0.0051 -3.5132 Dipole moment in unit cell = 0.0000 0.0000 0.7394 D Electric field for dipole correction = -0.000000 -0.000000 -0.000356 Ry/Bohr/e siesta: 10 -92231.0088 -92230.9978 -92231.0059 0.0019 -3.5130 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: 11 -92231.0085 -92231.0018 -92231.0100 0.0012 -3.5128 Dipole moment in unit cell = 0.0000 0.0000 0.7524 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 12 -92231.0085 -92231.0021 -92231.0102 0.0010 -3.5131 Dipole moment in unit cell = 0.0000 0.0000 0.7574 D Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e siesta: 13 -92231.0085 -92231.0050 -92231.0131 0.0004 -3.5118 Dipole moment in unit cell = 0.0000 0.0000 0.7570 D Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e siesta: E_KS(eV) = -92231.0050 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.737008 -4.457300 -0.912574 ---------------------------------------- Max 1.386754 Res 0.350037 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.285653 constrained Stress-tensor-Voigt (kbar): -20.30 -30.86 -15.98 -0.11 -0.26 1.49 (Free)E + p*V (eV/cell) -92188.5461 Target enthalpy (eV/cell) -92231.0132 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 0.474 0.211 1.978 1.982 1.971 1.981 1.971 0.007 0.003 0.002 0.002 0.008 0.236 0.179 0.227 2 11.213 0.464 0.211 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.003 0.008 0.233 0.175 0.224 3 11.316 0.529 0.203 1.978 1.979 1.976 1.972 1.968 0.008 0.005 0.004 0.007 0.008 0.222 0.210 0.247 4 11.198 0.495 0.181 1.981 1.974 1.978 1.987 1.975 0.007 0.006 0.003 0.002 0.009 0.232 0.156 0.214 5 11.235 0.463 0.220 1.977 1.980 1.972 1.978 1.970 0.008 0.004 0.002 0.003 0.009 0.238 0.180 0.232 6 11.222 0.483 0.207 1.976 1.980 1.975 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.238 0.168 0.218 13 11.212 0.358 0.235 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.242 0.221 15 11.230 0.401 0.214 1.982 1.975 1.977 1.983 1.973 0.003 0.007 0.007 0.004 0.006 0.233 0.239 0.226 17 11.216 0.373 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.218 19 11.204 0.398 0.210 1.982 1.974 1.976 1.981 1.975 0.004 0.007 0.007 0.005 0.006 0.225 0.235 0.218 21 11.211 0.352 0.240 1.983 1.973 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.244 0.243 0.220 23 11.204 0.342 0.280 1.984 1.974 1.962 1.974 1.977 0.004 0.008 0.006 0.007 0.006 0.223 0.226 0.232 25 11.184 0.358 0.230 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.221 26 11.210 0.387 0.216 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 27 11.204 0.376 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.228 28 11.208 0.391 0.213 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.227 0.227 29 11.200 0.380 0.221 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.225 0.226 30 11.209 0.385 0.220 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.224 0.230 37 11.200 0.387 0.212 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.212 0.413 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.231 0.226 41 11.202 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.225 43 11.183 0.363 0.224 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.230 0.227 45 11.192 0.381 0.214 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.229 0.223 47 11.191 0.375 0.219 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.232 0.226 49 11.171 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.172 0.335 0.239 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 11.173 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 0.225 52 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 53 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 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 0.234 0.228 0.225 61 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 0.229 0.228 0.229 63 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 0.227 0.228 0.230 65 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 67 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 0.230 69 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 0.229 0.228 0.229 71 11.152 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 0.229 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 0.244 0.219 76 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 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 0.244 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 0.480 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 0.481 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 0.480 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 6.785 1.880 -0.046 1.674 1.883 1.667 -0.082 -0.141 -0.081 0.008 0.006 0.006 0.006 0.005 8 6.779 1.889 -0.048 1.704 1.844 1.654 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.743 1.834 -0.028 1.750 1.739 1.698 -0.097 -0.091 -0.089 0.007 0.004 0.004 0.006 0.005 10 6.770 1.893 -0.051 1.706 1.857 1.631 -0.084 -0.130 -0.082 0.008 0.005 0.006 0.006 0.005 11 6.713 1.886 -0.044 1.691 1.745 1.662 -0.084 -0.098 -0.074 0.007 0.005 0.006 0.006 0.005 12 6.779 1.887 -0.047 1.707 1.842 1.654 -0.084 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.818 1.874 -0.052 1.735 1.726 1.812 -0.097 -0.100 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.810 1.871 -0.049 1.723 1.757 1.784 -0.095 -0.104 -0.109 0.008 0.006 0.005 0.008 0.007 18 6.804 1.873 -0.049 1.726 1.737 1.785 -0.093 -0.099 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.785 1.872 -0.046 1.732 1.732 1.762 -0.094 -0.100 -0.105 0.007 0.006 0.005 0.008 0.007 22 6.818 1.875 -0.051 1.728 1.726 1.817 -0.095 -0.100 -0.117 0.009 0.006 0.006 0.008 0.006 24 6.756 1.881 -0.050 1.733 1.718 1.731 -0.096 -0.096 -0.099 0.007 0.006 0.006 0.007 0.007 31 6.810 1.863 -0.045 1.768 1.745 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.764 1.722 1.768 -0.104 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.862 -0.043 1.767 1.740 1.754 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.805 1.863 -0.044 1.768 1.728 1.768 -0.105 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.811 1.863 -0.045 1.767 1.743 1.762 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.832 1.861 -0.047 1.787 1.729 1.787 -0.112 -0.098 -0.110 0.008 0.006 0.006 0.008 0.006 38 6.823 1.860 -0.045 1.759 1.755 1.775 -0.102 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.808 1.859 -0.042 1.755 1.748 1.765 -0.101 -0.103 -0.106 0.007 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.044 1.757 1.754 1.773 -0.101 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.826 1.860 -0.045 1.765 1.758 1.769 -0.104 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.821 1.859 -0.044 1.755 1.758 1.773 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.813 1.858 -0.042 1.753 1.752 1.769 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.748 1.785 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.832 1.858 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.857 -0.045 1.770 1.757 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.837 1.858 -0.046 1.772 1.754 1.785 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 6.842 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 68 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 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 6.843 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 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 1.813 -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 1.817 -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 2.699 1.520 0.009 0.208 0.337 0.288 0.022 0.018 0.038 0.049 0.044 0.062 0.049 0.056 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 957 MB siesta: ============================== Begin CG move = 99 ============================== outcoor: Atomic coordinates (fractional): 1.00449526 0.66015649 0.37357229 1 1 Zn 0.50585440 0.66121979 0.37702904 1 2 Zn 1.02386664 0.32882909 0.38785173 1 3 Zn 0.47088459 0.32697561 0.37999129 1 4 Zn 1.00472605 0.99585987 0.37469290 1 5 Zn 0.51445539 0.99544987 0.37740259 1 6 Zn 0.68892826 0.65880404 0.38613942 2 7 O 0.18426717 0.66315357 0.38700165 2 8 O 0.67017437 0.31339760 0.38913546 2 9 O 0.21126940 0.32798926 0.38559814 2 10 O 0.69851783 1.01734359 0.39047628 2 11 O 0.18519029 0.99369337 0.38723156 2 12 O 0.23945083 0.15212922 0.35251958 1 13 Zn 0.43663362 0.15573122 0.34937629 2 14 O 0.73684764 0.82888862 0.35605609 1 15 Zn 0.92902207 0.82949212 0.34957732 2 16 O 0.23573781 0.82807292 0.35371376 1 17 Zn 0.43393863 0.83128005 0.35269487 2 18 O 0.73692220 0.49123409 0.35479032 1 19 Zn 0.93438957 0.48276359 0.35324590 2 20 O 0.23546685 0.50305043 0.35214180 1 21 Zn 0.43398630 0.49893815 0.34975445 2 22 O 0.73614127 0.15775779 0.34257241 1 23 Zn 0.93256375 0.17133240 0.35204682 2 24 O 0.49121438 0.16279504 0.28313753 1 25 Zn 0.99520860 0.82817377 0.28308669 1 26 Zn 0.49284628 0.82794851 0.28647023 1 27 Zn 0.99343702 0.49342930 0.28760121 1 28 Zn 0.49558689 0.49409062 0.28388111 1 29 Zn 0.99513638 0.16304886 0.28510288 1 30 Zn 0.18657597 0.16007904 0.28662177 2 31 O 0.68491599 0.83130289 0.28961495 2 32 O 0.18705159 0.82861130 0.28704306 2 33 O 0.68736324 0.49333100 0.28839110 2 34 O 0.18561769 0.49641466 0.28679919 2 35 O 0.68298139 0.16236267 0.28200881 2 36 O 0.24320712 0.99396611 0.25169006 1 37 Zn 0.43676413 0.99189448 0.25233510 2 38 O 0.73616877 0.66257770 0.25224647 1 39 Zn 0.93277256 0.65933451 0.25220207 2 40 O 0.24310389 0.66214340 0.25169069 1 41 Zn 0.43790689 0.66376175 0.25268742 2 42 O 0.74487382 0.33240282 0.25137909 1 43 Zn 0.93569750 0.32883658 0.25256629 2 44 O 0.23671879 0.32863260 0.25234231 1 45 Zn 0.43016836 0.32898176 0.25160990 2 46 O 0.73716607 0.99032086 0.25118239 1 47 Zn 0.93390151 0.99704347 0.25237338 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 0.79139884 0.21990423 0.42360148 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: 100 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 0.2353 D Electric field for dipole correction = -0.000000 -0.000000 -0.000113 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.0650 -92230.8512 -92230.8593 0.1716 -3.5236 Dipole moment in unit cell = 0.0000 0.0000 5.7140 D Electric field for dipole correction = -0.000000 -0.000000 -0.002754 Ry/Bohr/e siesta: 2 -92232.0682 -92230.7490 -92230.7571 0.2933 -3.8268 Dipole moment in unit cell = 0.0000 0.0000 1.0570 D Electric field for dipole correction = -0.000000 -0.000000 -0.000509 Ry/Bohr/e siesta: 3 -92231.0182 -92230.8757 -92230.9047 0.0902 -3.5267 Dipole moment in unit cell = 0.0000 0.0000 1.1631 D Electric field for dipole correction = -0.000000 -0.000000 -0.000561 Ry/Bohr/e siesta: 4 -92231.0168 -92230.8797 -92230.8876 0.0762 -3.5276 Dipole moment in unit cell = 0.0000 0.0000 0.9543 D Electric field for dipole correction = -0.000000 -0.000000 -0.000460 Ry/Bohr/e siesta: 5 -92231.0119 -92230.9162 -92230.9242 0.0269 -3.4941 Dipole moment in unit cell = 0.0000 0.0000 0.7296 D Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e siesta: 6 -92231.0152 -92230.9258 -92230.9338 0.0263 -3.4849 Dipole moment in unit cell = 0.0000 0.0000 1.0064 D Electric field for dipole correction = -0.000000 -0.000000 -0.000485 Ry/Bohr/e siesta: 7 -92231.0056 -92230.9475 -92230.9556 0.0202 -3.5086 Dipole moment in unit cell = 0.0000 0.0000 0.8312 D Electric field for dipole correction = -0.000000 -0.000000 -0.000401 Ry/Bohr/e siesta: 8 -92231.0056 -92230.9680 -92230.9760 0.0161 -3.5147 Dipole moment in unit cell = 0.0000 0.0000 0.7701 D Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e siesta: 9 -92231.0023 -92230.9778 -92230.9858 0.0080 -3.5120 Dipole moment in unit cell = 0.0000 0.0000 0.7502 D Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e siesta: 10 -92231.0016 -92230.9860 -92230.9940 0.0021 -3.5107 Dipole moment in unit cell = 0.0000 0.0000 0.7700 D Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e siesta: 11 -92231.0013 -92230.9915 -92230.9995 0.0015 -3.5104 Dipole moment in unit cell = 0.0000 0.0000 0.7679 D Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e siesta: 12 -92231.0013 -92230.9922 -92231.0003 0.0011 -3.5106 Dipole moment in unit cell = 0.0000 0.0000 0.7714 D Electric field for dipole correction = -0.000000 -0.000000 -0.000372 Ry/Bohr/e siesta: 13 -92231.0013 -92230.9960 -92231.0040 0.0005 -3.5091 Dipole moment in unit cell = 0.0000 0.0000 0.7716 D Electric field for dipole correction = -0.000000 -0.000000 -0.000372 Ry/Bohr/e siesta: E_KS(eV) = -92230.9963 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.804489 -4.437032 -0.846030 ---------------------------------------- Max 1.386297 Res 0.359452 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.449370 constrained Stress-tensor-Voigt (kbar): -19.56 -30.40 -16.12 -0.06 -0.27 1.64 (Free)E + p*V (eV/cell) -92189.2144 Target enthalpy (eV/cell) -92231.0044 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 11.236 0.475 0.212 1.978 1.982 1.971 1.981 1.971 0.007 0.003 0.001 0.002 0.009 0.237 0.179 0.228 2 11.212 0.465 0.210 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.224 3 11.335 0.550 0.196 1.978 1.979 1.977 1.974 1.967 0.008 0.005 0.004 0.007 0.008 0.215 0.217 0.250 4 11.200 0.498 0.180 1.981 1.974 1.978 1.987 1.974 0.007 0.006 0.003 0.002 0.009 0.232 0.156 0.214 5 11.239 0.464 0.220 1.977 1.979 1.972 1.977 1.970 0.008 0.005 0.002 0.004 0.009 0.239 0.181 0.233 6 11.225 0.491 0.205 1.976 1.980 1.975 1.977 1.974 0.007 0.004 0.002 0.003 0.009 0.239 0.166 0.217 13 11.213 0.364 0.232 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.242 0.220 15 11.229 0.401 0.214 1.981 1.975 1.976 1.983 1.972 0.003 0.007 0.007 0.004 0.006 0.231 0.239 0.228 17 11.216 0.374 0.225 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.218 19 11.207 0.404 0.207 1.981 1.974 1.977 1.982 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.234 0.217 21 11.211 0.355 0.238 1.984 1.972 1.976 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.244 0.242 0.220 23 11.202 0.344 0.283 1.984 1.974 1.961 1.973 1.978 0.003 0.008 0.006 0.006 0.006 0.223 0.220 0.232 25 11.185 0.360 0.230 1.980 1.974 1.977 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.220 26 11.215 0.392 0.214 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.240 0.225 0.230 27 11.203 0.375 0.224 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.227 0.228 28 11.209 0.391 0.213 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.229 0.226 29 11.205 0.386 0.218 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.225 0.226 30 11.209 0.382 0.222 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.231 37 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 0.229 0.231 0.225 39 11.216 0.420 0.195 1.984 1.975 1.975 1.981 1.976 0.004 0.007 0.007 0.005 0.006 0.224 0.231 0.227 41 11.202 0.394 0.208 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.227 0.231 0.224 43 11.181 0.357 0.228 1.981 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.230 0.228 45 11.188 0.375 0.217 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.229 0.223 47 11.190 0.371 0.222 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.232 0.226 49 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 0.228 0.224 50 11.171 0.334 0.239 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.229 0.224 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 0.228 0.225 52 11.170 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.171 0.330 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.005 0.004 0.006 0.235 0.228 0.225 54 11.173 0.334 0.239 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 61 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 63 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.229 0.230 65 11.156 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 0.228 0.229 67 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 0.230 69 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 71 11.151 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.226 0.229 73 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 0.218 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 0.243 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 0.244 0.219 76 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 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 0.244 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 11.210 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 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 0.480 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 6.788 1.879 -0.046 1.667 1.889 1.674 -0.080 -0.142 -0.082 0.008 0.006 0.006 0.006 0.005 8 6.778 1.889 -0.048 1.704 1.844 1.654 -0.083 -0.136 -0.078 0.007 0.006 0.007 0.007 0.005 9 6.733 1.830 -0.025 1.749 1.734 1.693 -0.096 -0.090 -0.087 0.007 0.004 0.004 0.006 0.005 10 6.769 1.891 -0.050 1.706 1.852 1.638 -0.084 -0.129 -0.083 0.008 0.005 0.006 0.006 0.005 11 6.702 1.878 -0.040 1.697 1.731 1.660 -0.086 -0.094 -0.073 0.007 0.005 0.006 0.006 0.005 12 6.777 1.887 -0.047 1.706 1.840 1.654 -0.083 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.817 1.875 -0.052 1.735 1.725 1.810 -0.097 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 16 6.809 1.871 -0.049 1.721 1.759 1.781 -0.094 -0.105 -0.108 0.008 0.006 0.005 0.008 0.007 18 6.799 1.874 -0.049 1.723 1.735 1.782 -0.092 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.784 1.874 -0.047 1.734 1.724 1.764 -0.095 -0.098 -0.106 0.007 0.006 0.005 0.008 0.007 22 6.815 1.875 -0.051 1.725 1.725 1.817 -0.094 -0.100 -0.117 0.009 0.006 0.006 0.008 0.006 24 6.749 1.884 -0.051 1.736 1.710 1.726 -0.097 -0.094 -0.098 0.007 0.006 0.006 0.007 0.007 31 6.811 1.863 -0.045 1.767 1.746 1.759 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.797 1.863 -0.043 1.765 1.720 1.768 -0.104 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.804 1.862 -0.044 1.769 1.741 1.754 -0.104 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.804 1.864 -0.044 1.767 1.729 1.766 -0.104 -0.103 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.813 1.863 -0.045 1.768 1.743 1.764 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.838 1.862 -0.049 1.790 1.732 1.789 -0.113 -0.098 -0.111 0.009 0.007 0.007 0.008 0.006 38 6.823 1.860 -0.045 1.759 1.754 1.776 -0.102 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.803 1.859 -0.041 1.754 1.743 1.763 -0.101 -0.102 -0.105 0.007 0.006 0.006 0.008 0.006 42 6.819 1.861 -0.044 1.757 1.752 1.773 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.823 1.860 -0.044 1.767 1.756 1.766 -0.104 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 46 6.820 1.859 -0.044 1.755 1.757 1.773 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.811 1.858 -0.042 1.751 1.750 1.770 -0.100 -0.103 -0.107 0.007 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.747 1.785 -0.106 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 57 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 58 6.834 1.857 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.833 1.857 -0.045 1.768 1.756 1.782 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.838 1.858 -0.046 1.772 1.755 1.785 -0.107 -0.106 -0.110 0.008 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 1.859 -0.048 1.766 1.781 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 1.772 -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 1.773 -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 -0.106 -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 1.813 -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 1.817 -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 2.705 1.454 0.010 0.219 0.345 0.302 0.027 0.019 0.049 0.057 0.046 0.063 0.052 0.061 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 959 MB siesta: ============================== Begin CG move = 100 ============================== outcoor: Atomic coordinates (fractional): 1.00496089 0.66045624 0.37368845 1 1 Zn 0.50673342 0.66138336 0.37715300 1 2 Zn 1.02468798 0.32842092 0.38493648 1 3 Zn 0.46964538 0.32749124 0.38012615 1 4 Zn 1.00511339 0.99548162 0.37458053 1 5 Zn 0.51230250 0.99499834 0.37740720 1 6 Zn 0.68870374 0.65932352 0.38666727 2 7 O 0.18454010 0.66309642 0.38705302 2 8 O 0.66918779 0.31823895 0.38958818 2 9 O 0.21233077 0.32785322 0.38513228 2 10 O 0.69560216 1.01400902 0.39061450 2 11 O 0.18473792 0.99359871 0.38718318 2 12 O 0.23927453 0.15205876 0.35235210 1 13 Zn 0.43617818 0.15594559 0.34929837 2 14 O 0.73667843 0.82997457 0.35608689 1 15 Zn 0.92939653 0.82920330 0.34926199 2 16 O 0.23609253 0.82820382 0.35367831 1 17 Zn 0.43341540 0.83065531 0.35256180 2 18 O 0.73745845 0.49226905 0.35433187 1 19 Zn 0.93417102 0.48413005 0.35279403 2 20 O 0.23631730 0.50346953 0.35215101 1 21 Zn 0.43413507 0.49867031 0.34955091 2 22 O 0.73616592 0.15823762 0.34488938 1 23 Zn 0.93239652 0.17062772 0.35209226 2 24 O 0.49172165 0.16259402 0.28327390 1 25 Zn 0.99437703 0.82811193 0.28320580 1 26 Zn 0.49242781 0.82808723 0.28646110 1 27 Zn 0.99297472 0.49416566 0.28627535 1 28 Zn 0.49518161 0.49404075 0.28386694 1 29 Zn 0.99441808 0.16237465 0.28469312 1 30 Zn 0.18582567 0.16000371 0.28668706 2 31 O 0.68471535 0.83093534 0.28949175 2 32 O 0.18699512 0.82845553 0.28699035 2 33 O 0.68748671 0.49330706 0.28836107 2 34 O 0.18531141 0.49673567 0.28670610 2 35 O 0.68405562 0.16269865 0.28353319 2 36 O 0.24341379 0.99424226 0.25173174 1 37 Zn 0.43674855 0.99288115 0.25241831 2 38 O 0.73598288 0.66272301 0.25236341 1 39 Zn 0.93155722 0.66012166 0.25220095 2 40 O 0.24345647 0.66212786 0.25174954 1 41 Zn 0.43757684 0.66317350 0.25267677 2 42 O 0.74444326 0.33131355 0.25138972 1 43 Zn 0.93543461 0.32847069 0.25237558 2 44 O 0.23717323 0.32852553 0.25221883 1 45 Zn 0.43104611 0.32880009 0.25186717 2 46 O 0.73684292 0.99128206 0.25141110 1 47 Zn 0.93235335 0.99638362 0.25225342 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 0.78531762 0.22939372 0.42637723 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: 101 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 2.0917 D Electric field for dipole correction = -0.000000 -0.000000 -0.001008 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1255 -92231.0521 -92231.0602 0.1678 -3.5538 Dipole moment in unit cell = -0.0000 -0.0000 -11.2361 D Electric field for dipole correction = 0.000000 0.000000 0.005415 Ry/Bohr/e siesta: 2 -92238.0897 -92230.1451 -92230.1537 1.0957 -4.1145 Dipole moment in unit cell = 0.0000 0.0000 1.3879 D Electric field for dipole correction = -0.000000 -0.000000 -0.000669 Ry/Bohr/e siesta: 3 -92231.0586 -92231.0492 -92231.0981 0.1365 -3.5158 Dipole moment in unit cell = 0.0000 0.0000 0.5545 D Electric field for dipole correction = -0.000000 -0.000000 -0.000267 Ry/Bohr/e siesta: 4 -92231.0293 -92231.0376 -92231.0456 0.0950 -3.4986 Dipole moment in unit cell = 0.0000 0.0000 0.5780 D Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e siesta: 5 -92231.0290 -92231.0379 -92231.0461 0.0957 -3.4988 Dipole moment in unit cell = 0.0000 0.0000 0.9680 D Electric field for dipole correction = -0.000000 -0.000000 -0.000467 Ry/Bohr/e siesta: 6 -92231.0213 -92231.0122 -92231.0205 0.0232 -3.5455 Dipole moment in unit cell = 0.0000 0.0000 0.8497 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 7 -92231.0198 -92231.0101 -92231.0181 0.0235 -3.5412 Dipole moment in unit cell = 0.0000 0.0000 0.4373 D Electric field for dipole correction = -0.000000 -0.000000 -0.000211 Ry/Bohr/e siesta: 8 -92231.0142 -92230.9947 -92231.0027 0.0158 -3.5112 Dipole moment in unit cell = 0.0000 0.0000 0.7537 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 9 -92231.0121 -92230.9924 -92231.0006 0.0125 -3.5080 Dipole moment in unit cell = 0.0000 0.0000 0.7113 D Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e siesta: 10 -92231.0102 -92230.9936 -92231.0016 0.0064 -3.5059 Dipole moment in unit cell = 0.0000 0.0000 0.7918 D Electric field for dipole correction = -0.000000 -0.000000 -0.000382 Ry/Bohr/e siesta: 11 -92231.0088 -92230.9950 -92231.0031 0.0035 -3.5109 Dipole moment in unit cell = 0.0000 0.0000 0.7527 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 12 -92231.0086 -92230.9971 -92231.0052 0.0021 -3.5105 Dipole moment in unit cell = 0.0000 0.0000 0.7671 D Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e siesta: 13 -92231.0086 -92230.9997 -92231.0078 0.0018 -3.5111 Dipole moment in unit cell = 0.0000 0.0000 0.7489 D Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e siesta: 14 -92231.0085 -92231.0031 -92231.0112 0.0005 -3.5120 Dipole moment in unit cell = 0.0000 0.0000 0.7595 D Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e siesta: E_KS(eV) = -92231.0038 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.773891 -4.448143 -0.829077 ---------------------------------------- Max 1.386509 Res 0.350253 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.278172 constrained Stress-tensor-Voigt (kbar): -20.23 -30.83 -15.98 -0.11 -0.26 1.50 (Free)E + p*V (eV/cell) -92188.6106 Target enthalpy (eV/cell) -92231.0119 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 0.474 0.211 1.978 1.982 1.971 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.236 0.179 0.227 2 11.213 0.465 0.210 1.979 1.980 1.973 1.981 1.972 0.007 0.004 0.002 0.003 0.008 0.233 0.175 0.224 3 11.318 0.531 0.203 1.978 1.979 1.976 1.972 1.968 0.008 0.005 0.004 0.007 0.008 0.221 0.210 0.247 4 11.198 0.495 0.181 1.981 1.974 1.978 1.987 1.975 0.007 0.006 0.003 0.002 0.009 0.232 0.156 0.214 5 11.235 0.463 0.220 1.977 1.980 1.972 1.977 1.970 0.008 0.004 0.002 0.003 0.009 0.238 0.180 0.232 6 11.222 0.484 0.207 1.976 1.980 1.975 1.978 1.973 0.007 0.004 0.002 0.003 0.008 0.238 0.168 0.218 13 11.212 0.359 0.235 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.242 0.221 15 11.230 0.401 0.214 1.982 1.975 1.977 1.983 1.973 0.003 0.007 0.007 0.004 0.006 0.233 0.239 0.227 17 11.216 0.373 0.226 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.218 19 11.204 0.399 0.210 1.982 1.974 1.976 1.981 1.974 0.004 0.007 0.007 0.005 0.006 0.225 0.235 0.218 21 11.211 0.353 0.240 1.983 1.973 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.244 0.243 0.220 23 11.203 0.342 0.280 1.984 1.974 1.962 1.974 1.977 0.004 0.008 0.006 0.007 0.006 0.223 0.225 0.232 25 11.184 0.358 0.230 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.221 26 11.211 0.387 0.216 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.226 0.229 27 11.203 0.376 0.223 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.228 28 11.208 0.391 0.213 1.982 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.227 0.227 29 11.200 0.380 0.220 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.235 0.225 0.226 30 11.209 0.385 0.220 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.237 0.224 0.230 37 11.200 0.387 0.212 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.212 0.414 0.198 1.983 1.975 1.975 1.981 1.976 0.004 0.007 0.007 0.005 0.006 0.225 0.231 0.226 41 11.202 0.392 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.183 0.362 0.225 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.230 0.227 45 11.192 0.381 0.214 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.229 0.223 47 11.191 0.375 0.219 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.232 0.226 49 11.171 0.328 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 50 11.172 0.335 0.239 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 11.173 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 0.225 52 11.170 0.329 0.243 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.225 53 11.172 0.331 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 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 0.234 0.228 0.225 61 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 0.229 0.228 0.229 63 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 0.227 0.228 0.230 65 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 67 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 0.230 69 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 0.229 0.228 0.229 71 11.152 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 0.229 73 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 0.218 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 0.244 0.219 76 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 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 0.244 0.219 78 11.193 0.338 0.235 1.981 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 0.480 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 0.481 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 0.480 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 6.785 1.880 -0.046 1.673 1.883 1.668 -0.081 -0.141 -0.081 0.008 0.006 0.006 0.006 0.005 8 6.778 1.889 -0.048 1.704 1.844 1.654 -0.083 -0.136 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.742 1.833 -0.027 1.750 1.739 1.698 -0.097 -0.091 -0.088 0.007 0.004 0.004 0.006 0.005 10 6.770 1.892 -0.051 1.706 1.857 1.632 -0.084 -0.130 -0.082 0.008 0.005 0.006 0.006 0.005 11 6.712 1.886 -0.044 1.692 1.744 1.662 -0.085 -0.098 -0.074 0.007 0.005 0.006 0.006 0.005 12 6.778 1.887 -0.047 1.707 1.842 1.654 -0.084 -0.135 -0.077 0.007 0.006 0.007 0.007 0.005 14 6.818 1.874 -0.052 1.735 1.726 1.812 -0.097 -0.100 -0.115 0.008 0.007 0.006 0.008 0.006 16 6.810 1.871 -0.049 1.722 1.757 1.783 -0.095 -0.104 -0.109 0.008 0.006 0.005 0.008 0.007 18 6.803 1.873 -0.049 1.726 1.737 1.785 -0.093 -0.099 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.785 1.872 -0.046 1.732 1.731 1.762 -0.094 -0.099 -0.105 0.007 0.006 0.005 0.008 0.007 22 6.817 1.875 -0.051 1.728 1.726 1.817 -0.095 -0.100 -0.117 0.009 0.006 0.006 0.008 0.006 24 6.755 1.881 -0.050 1.733 1.717 1.731 -0.096 -0.096 -0.099 0.007 0.006 0.006 0.007 0.007 31 6.810 1.863 -0.045 1.767 1.745 1.758 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.764 1.722 1.768 -0.104 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 33 6.803 1.862 -0.043 1.767 1.740 1.754 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.805 1.863 -0.044 1.768 1.728 1.768 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.811 1.863 -0.045 1.767 1.743 1.762 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.833 1.861 -0.047 1.787 1.730 1.787 -0.112 -0.098 -0.111 0.008 0.006 0.006 0.008 0.006 38 6.823 1.860 -0.045 1.759 1.755 1.775 -0.102 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.808 1.858 -0.042 1.755 1.748 1.765 -0.101 -0.103 -0.106 0.007 0.006 0.006 0.008 0.006 42 6.820 1.861 -0.044 1.757 1.753 1.773 -0.101 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.825 1.860 -0.045 1.765 1.758 1.769 -0.104 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.821 1.859 -0.044 1.755 1.758 1.773 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.812 1.858 -0.042 1.753 1.752 1.769 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.832 1.858 -0.045 1.770 1.748 1.785 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.832 1.858 -0.045 1.768 1.757 1.778 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.857 -0.045 1.770 1.757 1.779 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.769 1.755 1.782 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.837 1.858 -0.046 1.772 1.754 1.785 -0.107 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 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 66 6.842 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 68 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 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 6.843 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 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 1.813 -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 1.817 -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 1.515 0.009 0.209 0.338 0.289 0.022 0.018 0.039 0.050 0.044 0.062 0.049 0.056 mulliken: Qtot = 867.000 cgvc: Finished line minimization 39. Mean atomic displacement = 0.0408 * Maximum dynamic memory allocated = 960 MB siesta: ============================== Begin CG move = 101 ============================== outcoor: Atomic coordinates (fractional): 1.00420293 0.66144734 0.37366495 1 1 Zn 0.50517514 0.66242094 0.37683874 1 2 Zn 1.02352497 0.32720135 0.38651905 1 3 Zn 0.47255011 0.32768504 0.38002504 1 4 Zn 1.00493331 0.99604689 0.37480590 1 5 Zn 0.51706689 0.99522647 0.37728965 1 6 Zn 0.68807004 0.65994231 0.38700372 2 7 O 0.18375987 0.66314264 0.38703578 2 8 O 0.67155440 0.31269823 0.38927872 2 9 O 0.20943876 0.32770742 0.38578024 2 10 O 0.69980629 1.01788807 0.39064153 2 11 O 0.18434486 0.99350076 0.38724587 2 12 O 0.23905733 0.15322370 0.35230724 1 13 Zn 0.43644501 0.15567113 0.34919411 2 14 O 0.73736814 0.82915921 0.35596543 1 15 Zn 0.92913254 0.82899269 0.34948741 2 16 O 0.23597891 0.82867110 0.35368620 1 17 Zn 0.43481971 0.83106572 0.35270259 2 18 O 0.73665146 0.49292694 0.35508320 1 19 Zn 0.93453637 0.48237328 0.35360923 2 20 O 0.23631959 0.50233715 0.35240273 1 21 Zn 0.43387583 0.49773112 0.34970192 2 22 O 0.73582065 0.15898525 0.34293585 1 23 Zn 0.93170974 0.17193099 0.35199624 2 24 O 0.48945990 0.16238072 0.28307170 1 25 Zn 0.99382579 0.82803071 0.28313092 1 26 Zn 0.49310418 0.82840330 0.28655869 1 27 Zn 0.99288789 0.49462713 0.28744859 1 28 Zn 0.49323682 0.49412373 0.28364877 1 29 Zn 0.99426091 0.16187684 0.28537733 1 30 Zn 0.18719808 0.16011922 0.28685098 2 31 O 0.68559566 0.83033485 0.28990979 2 32 O 0.18727830 0.82830631 0.28720182 2 33 O 0.68762425 0.49322021 0.28880367 2 34 O 0.18551557 0.49666989 0.28676670 2 35 O 0.68249377 0.16302637 0.28188321 2 36 O 0.24379217 0.99425605 0.25176376 1 37 Zn 0.43608477 0.99257790 0.25223721 2 38 O 0.73689212 0.66245929 0.25251479 1 39 Zn 0.93218127 0.65896588 0.25272453 2 40 O 0.24398895 0.66182688 0.25177810 1 41 Zn 0.43700927 0.66263889 0.25254450 2 42 O 0.74443262 0.33265918 0.25114569 1 43 Zn 0.93696609 0.32957899 0.25267642 2 44 O 0.23466535 0.32862897 0.25192264 1 45 Zn 0.43138397 0.32965254 0.25182447 2 46 O 0.73811714 0.98990495 0.25137101 1 47 Zn 0.93287337 0.99680074 0.25258394 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 0.78818228 0.21991108 0.42390136 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: 102 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 -0.3939 D Electric field for dipole correction = 0.000000 0.000000 0.000190 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1719 -92231.0651 -92231.0732 0.1547 -3.5504 Dipole moment in unit cell = 0.0000 0.0000 10.9190 D Electric field for dipole correction = -0.000000 -0.000000 -0.005263 Ry/Bohr/e siesta: 2 -92239.3652 -92230.4027 -92230.4111 1.2695 -3.3146 Dipole moment in unit cell = -0.0000 -0.0000 -0.0143 D Electric field for dipole correction = 0.000000 0.000000 0.000007 Ry/Bohr/e siesta: 3 -92231.1345 -92231.0627 -92231.2138 0.1326 -3.5411 Dipole moment in unit cell = 0.0000 0.0000 0.7107 D Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e siesta: 4 -92231.0976 -92231.0529 -92231.0612 0.0897 -3.5387 Dipole moment in unit cell = 0.0000 0.0000 0.8087 D Electric field for dipole correction = -0.000000 -0.000000 -0.000390 Ry/Bohr/e siesta: 5 -92231.0922 -92231.0516 -92231.0596 0.0767 -3.5358 Dipole moment in unit cell = 0.0000 0.0000 0.7291 D Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e siesta: 6 -92231.0880 -92231.0466 -92231.0546 0.0255 -3.4867 Dipole moment in unit cell = 0.0000 0.0000 0.3524 D Electric field for dipole correction = -0.000000 -0.000000 -0.000170 Ry/Bohr/e siesta: 7 -92231.0902 -92231.0543 -92231.0624 0.0164 -3.4868 Dipole moment in unit cell = 0.0000 0.0000 0.7499 D Electric field for dipole correction = -0.000000 -0.000000 -0.000361 Ry/Bohr/e siesta: 8 -92231.0794 -92231.0490 -92231.0572 0.0151 -3.5200 Dipole moment in unit cell = 0.0000 0.0000 0.6979 D Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e siesta: 9 -92231.0796 -92231.0506 -92231.0586 0.0124 -3.5208 Dipole moment in unit cell = 0.0000 0.0000 0.5760 D Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e siesta: 10 -92231.0764 -92231.0588 -92231.0668 0.0033 -3.5165 Dipole moment in unit cell = 0.0000 0.0000 0.6237 D Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e siesta: 11 -92231.0762 -92231.0584 -92231.0665 0.0029 -3.5184 Dipole moment in unit cell = 0.0000 0.0000 0.6409 D Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e siesta: 12 -92231.0758 -92231.0645 -92231.0726 0.0013 -3.5170 Dipole moment in unit cell = 0.0000 0.0000 0.6466 D Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e siesta: 13 -92231.0758 -92231.0651 -92231.0732 0.0011 -3.5174 Dipole moment in unit cell = 0.0000 0.0000 0.6567 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: 14 -92231.0758 -92231.0702 -92231.0783 0.0003 -3.5162 Dipole moment in unit cell = 0.0000 0.0000 0.6577 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: E_KS(eV) = -92231.0704 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.265285 -4.698315 -0.390931 ---------------------------------------- Max 1.382346 Res 0.356203 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.470879 constrained Stress-tensor-Voigt (kbar): -19.68 -30.45 -16.14 0.26 -0.09 1.35 (Free)E + p*V (eV/cell) -92189.1695 Target enthalpy (eV/cell) -92231.0785 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 0.471 0.212 1.978 1.982 1.971 1.981 1.970 0.007 0.003 0.001 0.002 0.009 0.236 0.179 0.228 2 11.212 0.464 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 0.224 3 11.316 0.527 0.202 1.977 1.979 1.977 1.973 1.967 0.008 0.005 0.004 0.007 0.008 0.218 0.215 0.249 4 11.199 0.497 0.181 1.980 1.974 1.978 1.987 1.975 0.007 0.006 0.003 0.002 0.009 0.232 0.155 0.213 5 11.239 0.464 0.220 1.977 1.979 1.972 1.977 1.970 0.008 0.004 0.002 0.004 0.009 0.238 0.182 0.233 6 11.230 0.496 0.205 1.976 1.981 1.975 1.977 1.974 0.007 0.004 0.002 0.003 0.009 0.238 0.167 0.217 13 11.214 0.364 0.231 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.243 0.241 0.221 15 11.229 0.399 0.217 1.981 1.975 1.976 1.983 1.973 0.003 0.007 0.007 0.004 0.006 0.231 0.239 0.229 17 11.218 0.377 0.224 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.217 19 11.210 0.409 0.205 1.982 1.974 1.976 1.982 1.974 0.004 0.007 0.007 0.005 0.006 0.225 0.235 0.218 21 11.212 0.359 0.235 1.983 1.973 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.244 0.243 0.219 23 11.202 0.343 0.283 1.984 1.974 1.961 1.974 1.978 0.003 0.008 0.006 0.006 0.006 0.223 0.221 0.232 25 11.182 0.357 0.231 1.981 1.974 1.976 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.221 26 11.212 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.230 27 11.207 0.383 0.220 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.228 28 11.206 0.388 0.214 1.982 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.234 0.229 0.227 29 11.201 0.382 0.220 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.226 30 11.211 0.387 0.219 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.230 37 11.199 0.385 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.217 0.419 0.196 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.201 0.391 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.224 43 11.185 0.365 0.224 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.230 0.227 45 11.192 0.381 0.214 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.230 0.222 47 11.192 0.374 0.220 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.232 0.226 49 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 0.228 0.225 50 11.174 0.340 0.237 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 51 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 0.228 0.225 52 11.170 0.330 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.229 0.225 53 11.172 0.330 0.242 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 54 11.174 0.337 0.238 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 61 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 0.227 0.229 63 11.157 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.227 0.229 0.230 65 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 67 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 0.230 69 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 71 11.151 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.226 0.229 73 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 0.218 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 0.243 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 0.244 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 11.193 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 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 6.784 1.881 -0.046 1.666 1.884 1.671 -0.080 -0.141 -0.082 0.007 0.006 0.006 0.006 0.005 8 6.778 1.888 -0.048 1.704 1.845 1.653 -0.083 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.748 1.833 -0.028 1.756 1.739 1.703 -0.100 -0.092 -0.090 0.007 0.004 0.004 0.006 0.005 10 6.772 1.890 -0.050 1.706 1.853 1.640 -0.085 -0.129 -0.082 0.008 0.005 0.006 0.006 0.005 11 6.703 1.878 -0.040 1.701 1.730 1.660 -0.087 -0.093 -0.072 0.007 0.005 0.006 0.006 0.005 12 6.776 1.887 -0.047 1.708 1.840 1.651 -0.084 -0.134 -0.076 0.007 0.006 0.007 0.007 0.006 14 6.812 1.874 -0.051 1.734 1.723 1.807 -0.097 -0.099 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.723 1.760 1.783 -0.095 -0.105 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.801 1.874 -0.050 1.722 1.736 1.784 -0.091 -0.099 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.783 1.873 -0.046 1.731 1.728 1.763 -0.094 -0.099 -0.106 0.007 0.006 0.005 0.007 0.006 22 6.816 1.875 -0.051 1.725 1.727 1.816 -0.094 -0.100 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.755 1.883 -0.051 1.738 1.713 1.730 -0.098 -0.095 -0.099 0.007 0.006 0.006 0.007 0.007 31 6.811 1.864 -0.045 1.767 1.743 1.761 -0.104 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 32 6.798 1.863 -0.043 1.767 1.719 1.768 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.801 1.862 -0.043 1.767 1.738 1.753 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.799 1.863 -0.043 1.766 1.721 1.768 -0.103 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.811 1.863 -0.045 1.766 1.742 1.764 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.832 1.861 -0.047 1.786 1.728 1.788 -0.112 -0.097 -0.111 0.008 0.007 0.006 0.008 0.006 38 6.825 1.860 -0.045 1.760 1.756 1.776 -0.103 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.807 1.859 -0.042 1.754 1.747 1.765 -0.101 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 42 6.821 1.861 -0.045 1.758 1.754 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.820 1.860 -0.044 1.764 1.753 1.768 -0.103 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.820 1.859 -0.044 1.750 1.755 1.779 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 48 6.813 1.858 -0.043 1.752 1.754 1.769 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.830 1.858 -0.045 1.769 1.747 1.784 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.835 1.857 -0.045 1.770 1.758 1.779 -0.106 -0.106 -0.108 0.009 0.007 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.754 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.837 1.858 -0.046 1.771 1.755 1.784 -0.107 -0.106 -0.109 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 6.842 1.860 -0.048 1.767 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 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 70 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 72 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 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 1.643 -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 2.692 1.453 0.010 0.216 0.346 0.298 0.028 0.019 0.045 0.055 0.046 0.063 0.051 0.062 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 961 MB siesta: ============================== Begin CG move = 102 ============================== outcoor: Atomic coordinates (fractional): 1.00338261 0.66251998 0.37363953 1 1 Zn 0.50348865 0.66354388 0.37649863 1 2 Zn 1.02226627 0.32588145 0.38823182 1 3 Zn 0.47569380 0.32789478 0.37991561 1 4 Zn 1.00473842 0.99665865 0.37504981 1 5 Zn 0.52222323 0.99547337 0.37716243 1 6 Zn 0.68738422 0.66061200 0.38736784 2 7 O 0.18291545 0.66319266 0.38701713 2 8 O 0.67411570 0.30670171 0.38894380 2 9 O 0.20630884 0.32754962 0.38648151 2 10 O 0.70435627 1.02208624 0.39067079 2 11 O 0.18391946 0.99339475 0.38731372 2 12 O 0.23882227 0.15448448 0.35225869 1 13 Zn 0.43673380 0.15537409 0.34908127 2 14 O 0.73811458 0.82827678 0.35583396 1 15 Zn 0.92884682 0.82876475 0.34973137 2 16 O 0.23585595 0.82917682 0.35369473 1 17 Zn 0.43633953 0.83150989 0.35285495 2 18 O 0.73577808 0.49363894 0.35589633 1 19 Zn 0.93493178 0.48047200 0.35449150 2 20 O 0.23632206 0.50111162 0.35267516 1 21 Zn 0.43359526 0.49671468 0.34986536 2 22 O 0.73544698 0.15979438 0.34082161 1 23 Zn 0.93096646 0.17334148 0.35189232 2 24 O 0.48701209 0.16214986 0.28285287 1 25 Zn 0.99322921 0.82794280 0.28304987 1 26 Zn 0.49383619 0.82874537 0.28666431 1 27 Zn 0.99279392 0.49512656 0.28871836 1 28 Zn 0.49113204 0.49421353 0.28341266 1 29 Zn 0.99409082 0.16133807 0.28611781 1 30 Zn 0.18868339 0.16024425 0.28702838 2 31 O 0.68654839 0.82968496 0.29036223 2 32 O 0.18758478 0.82814481 0.28743068 2 33 O 0.68777311 0.49312622 0.28928269 2 34 O 0.18573652 0.49659869 0.28683228 2 35 O 0.68080344 0.16338104 0.28009750 2 36 O 0.24420167 0.99427097 0.25179842 1 37 Zn 0.43536637 0.99224969 0.25204120 2 38 O 0.73787617 0.66217387 0.25267862 1 39 Zn 0.93285666 0.65771502 0.25329117 2 40 O 0.24456524 0.66150115 0.25180900 1 41 Zn 0.43639501 0.66206030 0.25240135 2 42 O 0.74442111 0.33411551 0.25088159 1 43 Zn 0.93862355 0.33077846 0.25300200 2 44 O 0.23195115 0.32874091 0.25160209 1 45 Zn 0.43174963 0.33057512 0.25177824 2 46 O 0.73949617 0.98841456 0.25132763 1 47 Zn 0.93343618 0.99725218 0.25294164 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 0.79128260 0.20964836 0.42122181 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: 103 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 -0.4808 D Electric field for dipole correction = 0.000000 0.000000 0.000232 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1447 -92231.0951 -92231.1031 0.1903 -3.5624 Dipole moment in unit cell = 0.0000 0.0000 10.2169 D Electric field for dipole correction = -0.000000 -0.000000 -0.004924 Ry/Bohr/e siesta: 2 -92237.7394 -92230.4019 -92230.4102 1.2090 -3.4245 Dipole moment in unit cell = -0.0000 -0.0000 -0.0880 D Electric field for dipole correction = 0.000000 0.000000 0.000042 Ry/Bohr/e siesta: 3 -92231.1040 -92231.0904 -92231.2315 0.1627 -3.5530 Dipole moment in unit cell = 0.0000 0.0000 0.6104 D Electric field for dipole correction = -0.000000 -0.000000 -0.000294 Ry/Bohr/e siesta: 4 -92231.0659 -92231.0757 -92231.0839 0.1124 -3.5493 Dipole moment in unit cell = 0.0000 0.0000 0.7131 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 5 -92231.0587 -92231.0708 -92231.0787 0.0940 -3.5447 Dipole moment in unit cell = 0.0000 0.0000 0.5820 D Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e siesta: 6 -92231.0535 -92231.0380 -92231.0460 0.0276 -3.4935 Dipole moment in unit cell = 0.0000 0.0000 0.3845 D Electric field for dipole correction = -0.000000 -0.000000 -0.000185 Ry/Bohr/e siesta: 7 -92231.0508 -92231.0329 -92231.0410 0.0184 -3.4980 Dipole moment in unit cell = 0.0000 0.0000 0.6136 D Electric field for dipole correction = -0.000000 -0.000000 -0.000296 Ry/Bohr/e siesta: 8 -92231.0451 -92231.0171 -92231.0252 0.0132 -3.5314 Dipole moment in unit cell = 0.0000 0.0000 0.5641 D Electric field for dipole correction = -0.000000 -0.000000 -0.000272 Ry/Bohr/e siesta: 9 -92231.0448 -92231.0179 -92231.0260 0.0128 -3.5291 Dipole moment in unit cell = 0.0000 0.0000 0.4477 D Electric field for dipole correction = -0.000000 -0.000000 -0.000216 Ry/Bohr/e siesta: 10 -92231.0411 -92231.0214 -92231.0295 0.0040 -3.5258 Dipole moment in unit cell = 0.0000 0.0000 0.5018 D Electric field for dipole correction = -0.000000 -0.000000 -0.000242 Ry/Bohr/e siesta: 11 -92231.0408 -92231.0209 -92231.0290 0.0036 -3.5275 Dipole moment in unit cell = 0.0000 0.0000 0.5104 D Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e siesta: 12 -92231.0405 -92231.0276 -92231.0357 0.0014 -3.5261 Dipole moment in unit cell = 0.0000 0.0000 0.5213 D Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e siesta: 13 -92231.0404 -92231.0282 -92231.0363 0.0014 -3.5265 Dipole moment in unit cell = 0.0000 0.0000 0.5293 D Electric field for dipole correction = -0.000000 -0.000000 -0.000255 Ry/Bohr/e siesta: 14 -92231.0403 -92231.0340 -92231.0420 0.0003 -3.5250 Dipole moment in unit cell = 0.0000 0.0000 0.5311 D Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e siesta: E_KS(eV) = -92231.0343 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.662505 -4.858561 0.063359 ---------------------------------------- Max 1.377923 Res 0.380014 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.665027 constrained Stress-tensor-Voigt (kbar): -19.24 -30.05 -16.37 0.64 0.04 1.16 (Free)E + p*V (eV/cell) -92189.5154 Target enthalpy (eV/cell) -92231.0423 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 0.469 0.213 1.978 1.982 1.970 1.982 1.970 0.007 0.004 0.001 0.002 0.009 0.236 0.180 0.230 2 11.210 0.463 0.211 1.979 1.979 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.173 0.223 3 11.319 0.529 0.201 1.977 1.978 1.977 1.973 1.965 0.008 0.005 0.004 0.008 0.007 0.215 0.220 0.250 4 11.200 0.499 0.182 1.980 1.975 1.978 1.987 1.975 0.007 0.006 0.003 0.002 0.009 0.233 0.154 0.212 5 11.245 0.467 0.221 1.977 1.979 1.972 1.976 1.970 0.009 0.005 0.002 0.004 0.009 0.238 0.184 0.234 6 11.238 0.508 0.203 1.975 1.981 1.975 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.239 0.165 0.217 13 11.215 0.369 0.228 1.984 1.973 1.976 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.243 0.241 0.221 15 11.229 0.395 0.221 1.981 1.976 1.975 1.983 1.973 0.003 0.007 0.007 0.004 0.006 0.229 0.239 0.231 17 11.219 0.381 0.223 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.244 0.244 0.215 19 11.218 0.421 0.201 1.982 1.974 1.977 1.983 1.974 0.004 0.007 0.008 0.005 0.007 0.224 0.234 0.218 21 11.214 0.366 0.231 1.983 1.973 1.977 1.983 1.974 0.002 0.006 0.007 0.003 0.005 0.244 0.242 0.217 23 11.203 0.347 0.286 1.985 1.975 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.222 0.216 0.232 25 11.181 0.356 0.232 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.235 0.226 0.220 26 11.214 0.392 0.215 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.224 0.231 27 11.211 0.391 0.217 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.227 0.227 28 11.205 0.385 0.215 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.234 0.230 0.227 29 11.202 0.383 0.220 1.980 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.236 0.223 0.226 30 11.214 0.388 0.219 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.231 37 11.198 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 0.225 39 11.222 0.426 0.193 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.006 0.225 0.232 0.227 41 11.199 0.389 0.210 1.982 1.976 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.224 43 11.188 0.367 0.224 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.231 0.228 45 11.192 0.382 0.214 1.983 1.974 1.974 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.221 47 11.195 0.374 0.222 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 49 11.168 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 0.224 50 11.176 0.344 0.234 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.225 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 0.225 52 11.171 0.331 0.241 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.230 0.224 53 11.171 0.329 0.243 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.229 0.224 54 11.175 0.340 0.237 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 61 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 63 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 0.229 65 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 67 11.156 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 69 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 71 11.150 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.226 0.229 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 6.781 1.881 -0.046 1.658 1.885 1.675 -0.078 -0.141 -0.083 0.007 0.006 0.006 0.006 0.005 8 6.777 1.888 -0.047 1.704 1.846 1.652 -0.083 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.751 1.831 -0.029 1.762 1.738 1.707 -0.102 -0.092 -0.091 0.007 0.004 0.004 0.006 0.004 10 6.775 1.888 -0.049 1.706 1.848 1.650 -0.085 -0.129 -0.083 0.008 0.005 0.006 0.006 0.005 11 6.698 1.866 -0.036 1.714 1.720 1.658 -0.091 -0.090 -0.071 0.007 0.005 0.005 0.006 0.005 12 6.773 1.887 -0.047 1.708 1.837 1.648 -0.084 -0.134 -0.074 0.007 0.006 0.007 0.007 0.006 14 6.805 1.874 -0.050 1.733 1.720 1.801 -0.097 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.815 1.870 -0.050 1.724 1.764 1.783 -0.095 -0.107 -0.108 0.008 0.007 0.005 0.008 0.007 18 6.799 1.875 -0.050 1.718 1.736 1.784 -0.089 -0.098 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.781 1.873 -0.046 1.730 1.725 1.764 -0.095 -0.097 -0.106 0.007 0.006 0.005 0.007 0.006 22 6.814 1.876 -0.052 1.722 1.728 1.814 -0.093 -0.100 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.754 1.885 -0.053 1.743 1.710 1.730 -0.099 -0.095 -0.100 0.007 0.006 0.006 0.007 0.007 31 6.811 1.864 -0.046 1.767 1.740 1.764 -0.104 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.797 1.864 -0.044 1.770 1.715 1.769 -0.105 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.799 1.862 -0.043 1.768 1.735 1.752 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.792 1.863 -0.042 1.763 1.714 1.769 -0.102 -0.099 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.811 1.863 -0.045 1.765 1.741 1.766 -0.103 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 36 6.830 1.862 -0.048 1.783 1.726 1.788 -0.111 -0.095 -0.112 0.008 0.007 0.006 0.008 0.006 38 6.828 1.861 -0.046 1.761 1.757 1.777 -0.103 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.806 1.859 -0.042 1.753 1.747 1.764 -0.100 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.822 1.861 -0.045 1.760 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.814 1.861 -0.043 1.762 1.747 1.765 -0.102 -0.103 -0.107 0.007 0.006 0.006 0.008 0.006 46 6.820 1.858 -0.043 1.746 1.753 1.785 -0.098 -0.103 -0.111 0.008 0.007 0.006 0.008 0.006 48 6.814 1.859 -0.043 1.751 1.755 1.769 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.768 1.758 1.777 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.828 1.858 -0.045 1.768 1.746 1.783 -0.105 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.767 1.758 1.776 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.836 1.857 -0.045 1.771 1.759 1.780 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.839 1.858 -0.046 1.773 1.753 1.787 -0.107 -0.106 -0.110 0.008 0.007 0.006 0.009 0.006 60 6.836 1.858 -0.045 1.771 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 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 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -0.048 1.766 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 1.767 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 1.774 -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 -0.052 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 1.721 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 -0.083 -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 -0.038 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 1.874 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 2.677 1.375 0.012 0.221 0.356 0.306 0.035 0.020 0.053 0.061 0.050 0.065 0.053 0.069 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 963 MB siesta: ============================== Begin CG move = 103 ============================== outcoor: Atomic coordinates (fractional): 1.00400447 0.66170684 0.37365880 1 1 Zn 0.50476713 0.66269261 0.37675646 1 2 Zn 1.02322046 0.32688203 0.38693342 1 3 Zn 0.47331065 0.32773578 0.37999856 1 4 Zn 1.00488616 0.99619489 0.37486491 1 5 Zn 0.51831435 0.99528620 0.37725888 1 6 Zn 0.68790412 0.66010432 0.38709181 2 7 O 0.18355558 0.66315474 0.38703127 2 8 O 0.67217404 0.31124751 0.38919769 2 9 O 0.20868155 0.32766924 0.38594990 2 10 O 0.70090705 1.01890372 0.39064861 2 11 O 0.18424194 0.99347512 0.38726229 2 12 O 0.23900046 0.15352872 0.35229549 1 13 Zn 0.43651488 0.15559927 0.34916681 2 14 O 0.73754872 0.82894573 0.35593362 1 15 Zn 0.92906341 0.82893754 0.34954643 2 16 O 0.23594917 0.82879345 0.35368826 1 17 Zn 0.43518739 0.83117318 0.35273945 2 18 O 0.73644017 0.49309919 0.35527992 1 19 Zn 0.93463203 0.48191331 0.35382268 2 20 O 0.23632019 0.50204066 0.35246864 1 21 Zn 0.43380795 0.49748522 0.34974146 2 22 O 0.73573025 0.15918100 0.34242436 1 23 Zn 0.93152992 0.17227223 0.35197110 2 24 O 0.48886771 0.16232487 0.28301876 1 25 Zn 0.99368146 0.82800944 0.28311131 1 26 Zn 0.49328127 0.82848606 0.28658424 1 27 Zn 0.99286516 0.49474795 0.28775579 1 28 Zn 0.49272762 0.49414546 0.28359165 1 29 Zn 0.99421976 0.16174650 0.28555647 1 30 Zn 0.18755741 0.16014947 0.28689390 2 31 O 0.68582615 0.83017763 0.29001925 2 32 O 0.18735245 0.82826724 0.28725718 2 33 O 0.68766026 0.49319747 0.28891956 2 34 O 0.18556902 0.49665266 0.28678256 2 35 O 0.68208483 0.16311217 0.28145120 2 36 O 0.24389124 0.99425966 0.25177215 1 37 Zn 0.43591097 0.99249850 0.25218979 2 38 O 0.73713019 0.66239024 0.25255442 1 39 Zn 0.93234467 0.65866326 0.25286162 2 40 O 0.24412837 0.66174808 0.25178557 1 41 Zn 0.43686066 0.66249891 0.25250987 2 42 O 0.74442984 0.33301150 0.25108180 1 43 Zn 0.93736707 0.32986917 0.25275518 2 44 O 0.23400871 0.32865605 0.25184509 1 45 Zn 0.43147243 0.32987574 0.25181328 2 46 O 0.73845076 0.98954439 0.25136052 1 47 Zn 0.93300953 0.99690996 0.25267047 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 0.78893233 0.21742825 0.42325310 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: 104 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 1.9151 D Electric field for dipole correction = -0.000000 -0.000000 -0.000923 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1833 -92230.9592 -92230.9672 0.1544 -3.5419 Dipole moment in unit cell = -0.0000 -0.0000 -10.7479 D Electric field for dipole correction = 0.000000 0.000000 0.005180 Ry/Bohr/e siesta: 2 -92237.5025 -92230.3061 -92230.3143 1.0179 -4.0820 Dipole moment in unit cell = 0.0000 0.0000 1.1767 D Electric field for dipole correction = -0.000000 -0.000000 -0.000567 Ry/Bohr/e siesta: 3 -92231.1195 -92230.9677 -92231.0031 0.1225 -3.5099 Dipole moment in unit cell = 0.0000 0.0000 0.4872 D Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e siesta: 4 -92231.0981 -92230.9713 -92230.9793 0.0890 -3.5009 Dipole moment in unit cell = 0.0000 0.0000 0.5164 D Electric field for dipole correction = -0.000000 -0.000000 -0.000249 Ry/Bohr/e siesta: 5 -92231.0978 -92230.9716 -92230.9798 0.0897 -3.5011 Dipole moment in unit cell = 0.0000 0.0000 0.7927 D Electric field for dipole correction = -0.000000 -0.000000 -0.000382 Ry/Bohr/e siesta: 6 -92231.0892 -92231.0188 -92231.0269 0.0212 -3.5514 Dipole moment in unit cell = 0.0000 0.0000 0.6766 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 7 -92231.0875 -92231.0179 -92231.0259 0.0213 -3.5466 Dipole moment in unit cell = 0.0000 0.0000 0.3695 D Electric field for dipole correction = -0.000000 -0.000000 -0.000178 Ry/Bohr/e siesta: 8 -92231.0838 -92231.0414 -92231.0495 0.0118 -3.5188 Dipole moment in unit cell = 0.0000 0.0000 0.6033 D Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e siesta: 9 -92231.0829 -92231.0554 -92231.0635 0.0099 -3.5152 Dipole moment in unit cell = 0.0000 0.0000 0.5792 D Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e siesta: 10 -92231.0809 -92231.0620 -92231.0701 0.0051 -3.5137 Dipole moment in unit cell = 0.0000 0.0000 0.6576 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: 11 -92231.0802 -92231.0701 -92231.0781 0.0026 -3.5170 Dipole moment in unit cell = 0.0000 0.0000 0.6270 D Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e siesta: 12 -92231.0800 -92231.0737 -92231.0818 0.0013 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 0.6381 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 13 -92231.0800 -92231.0748 -92231.0828 0.0013 -3.5180 Dipole moment in unit cell = 0.0000 0.0000 0.6290 D Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e siesta: 14 -92231.0799 -92231.0768 -92231.0849 0.0003 -3.5190 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: E_KS(eV) = -92231.0769 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.428802 -4.849007 -0.285352 ---------------------------------------- Max 1.381496 Res 0.360785 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.458561 constrained Stress-tensor-Voigt (kbar): -19.46 -30.29 -16.19 0.35 -0.06 1.31 (Free)E + p*V (eV/cell) -92189.3811 Target enthalpy (eV/cell) -92231.0850 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 0.471 0.212 1.978 1.982 1.970 1.981 1.970 0.007 0.004 0.001 0.002 0.009 0.236 0.179 0.229 2 11.211 0.464 0.211 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.224 3 11.317 0.527 0.202 1.977 1.979 1.977 1.973 1.966 0.008 0.005 0.004 0.007 0.008 0.218 0.216 0.249 4 11.199 0.498 0.181 1.980 1.974 1.978 1.987 1.975 0.007 0.006 0.003 0.002 0.009 0.232 0.155 0.213 5 11.241 0.465 0.220 1.977 1.979 1.972 1.977 1.970 0.008 0.004 0.002 0.004 0.009 0.238 0.182 0.233 6 11.232 0.499 0.205 1.975 1.981 1.975 1.977 1.974 0.007 0.004 0.003 0.003 0.009 0.239 0.166 0.217 13 11.214 0.365 0.230 1.983 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.004 0.005 0.243 0.241 0.221 15 11.229 0.398 0.217 1.981 1.975 1.976 1.983 1.973 0.003 0.007 0.007 0.004 0.006 0.230 0.239 0.229 17 11.218 0.378 0.224 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.216 19 11.212 0.412 0.204 1.982 1.974 1.976 1.982 1.974 0.004 0.007 0.007 0.005 0.006 0.225 0.235 0.218 21 11.212 0.360 0.234 1.983 1.973 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.244 0.242 0.218 23 11.202 0.343 0.284 1.984 1.974 1.961 1.974 1.978 0.003 0.008 0.006 0.006 0.006 0.222 0.219 0.232 25 11.182 0.357 0.231 1.981 1.974 1.976 1.981 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.220 26 11.213 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.230 27 11.208 0.385 0.219 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.227 0.227 28 11.206 0.387 0.214 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.229 0.227 29 11.201 0.382 0.220 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.226 30 11.212 0.387 0.219 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.230 37 11.199 0.385 0.213 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.225 39 11.218 0.421 0.195 1.983 1.975 1.975 1.981 1.976 0.004 0.007 0.007 0.005 0.006 0.225 0.232 0.227 41 11.200 0.391 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.228 0.231 0.224 43 11.186 0.365 0.224 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.230 0.227 45 11.192 0.382 0.214 1.983 1.974 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.228 0.230 0.222 47 11.193 0.374 0.220 1.982 1.975 1.975 1.981 1.976 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.226 49 11.169 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 0.224 50 11.175 0.341 0.236 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.225 51 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 0.228 0.225 52 11.171 0.330 0.241 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.229 0.225 53 11.171 0.330 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 54 11.174 0.337 0.238 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 61 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 0.227 0.229 63 11.157 0.310 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 65 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 67 11.155 0.308 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 69 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 71 11.151 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.226 0.229 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 6.783 1.881 -0.046 1.664 1.884 1.672 -0.079 -0.141 -0.082 0.007 0.006 0.006 0.006 0.005 8 6.778 1.888 -0.048 1.704 1.846 1.653 -0.083 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.748 1.832 -0.028 1.758 1.739 1.704 -0.100 -0.092 -0.090 0.007 0.004 0.004 0.006 0.005 10 6.773 1.890 -0.050 1.706 1.852 1.642 -0.085 -0.129 -0.083 0.008 0.005 0.006 0.006 0.005 11 6.701 1.875 -0.039 1.703 1.728 1.659 -0.088 -0.092 -0.072 0.007 0.005 0.006 0.006 0.005 12 6.775 1.887 -0.047 1.708 1.839 1.650 -0.084 -0.134 -0.075 0.007 0.006 0.007 0.007 0.006 14 6.810 1.874 -0.050 1.734 1.722 1.806 -0.097 -0.099 -0.114 0.008 0.006 0.006 0.008 0.006 16 6.813 1.871 -0.050 1.723 1.761 1.783 -0.095 -0.106 -0.109 0.008 0.007 0.005 0.008 0.007 18 6.801 1.874 -0.050 1.721 1.736 1.784 -0.091 -0.099 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.783 1.873 -0.046 1.731 1.728 1.763 -0.094 -0.098 -0.106 0.007 0.006 0.005 0.007 0.006 22 6.816 1.875 -0.052 1.724 1.727 1.815 -0.094 -0.100 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.754 1.884 -0.052 1.740 1.713 1.730 -0.098 -0.095 -0.099 0.007 0.006 0.006 0.007 0.007 31 6.811 1.864 -0.045 1.767 1.742 1.762 -0.104 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 32 6.798 1.864 -0.044 1.768 1.718 1.768 -0.105 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.800 1.862 -0.043 1.767 1.737 1.753 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.797 1.863 -0.043 1.765 1.719 1.768 -0.103 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.811 1.863 -0.045 1.766 1.742 1.764 -0.104 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 36 6.831 1.862 -0.047 1.785 1.728 1.788 -0.112 -0.097 -0.111 0.008 0.007 0.006 0.008 0.006 38 6.826 1.861 -0.045 1.760 1.756 1.776 -0.103 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.807 1.859 -0.042 1.754 1.747 1.765 -0.101 -0.103 -0.105 0.007 0.006 0.006 0.008 0.006 42 6.821 1.861 -0.045 1.759 1.754 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.818 1.860 -0.044 1.763 1.751 1.767 -0.103 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 46 6.820 1.859 -0.043 1.749 1.755 1.780 -0.099 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 48 6.814 1.858 -0.043 1.752 1.754 1.769 -0.100 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.829 1.858 -0.045 1.769 1.747 1.784 -0.106 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.758 1.777 -0.105 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.835 1.857 -0.045 1.770 1.758 1.780 -0.106 -0.106 -0.108 0.009 0.007 0.007 0.008 0.006 59 6.837 1.858 -0.046 1.771 1.754 1.785 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.837 1.858 -0.045 1.771 1.755 1.784 -0.107 -0.106 -0.109 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 6.842 1.860 -0.048 1.767 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 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 70 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 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 1.870 -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 1.721 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 1.642 -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 2.689 1.436 0.011 0.217 0.348 0.300 0.029 0.019 0.047 0.057 0.047 0.064 0.051 0.064 mulliken: Qtot = 867.000 cgvc: Finished line minimization 40. Mean atomic displacement = 0.0404 * Maximum dynamic memory allocated = 964 MB siesta: ============================== Begin CG move = 104 ============================== outcoor: Atomic coordinates (fractional): 1.00377721 0.66170503 0.37373114 1 1 Zn 0.50435522 0.66276510 0.37665012 1 2 Zn 1.02184368 0.32582899 0.38849874 1 3 Zn 0.47745027 0.32730027 0.37991299 1 4 Zn 1.00463432 0.99675318 0.37518703 1 5 Zn 0.52165607 0.99565727 0.37702365 1 6 Zn 0.68656032 0.66106025 0.38762889 2 7 O 0.18300359 0.66316976 0.38692581 2 8 O 0.67436870 0.30683167 0.38871204 2 9 O 0.20606354 0.32738046 0.38657400 2 10 O 0.70578377 1.02271337 0.39079525 2 11 O 0.18376728 0.99373773 0.38724610 2 12 O 0.23868919 0.15456873 0.35245117 1 13 Zn 0.43698601 0.15511179 0.34919854 2 14 O 0.73820783 0.82835967 0.35596544 1 15 Zn 0.92887723 0.82927234 0.34964378 2 16 O 0.23605925 0.82907103 0.35375626 1 17 Zn 0.43638217 0.83266373 0.35282060 2 18 O 0.73616570 0.49346270 0.35613744 1 19 Zn 0.93464099 0.48095899 0.35473433 2 20 O 0.23608464 0.50086001 0.35274844 1 21 Zn 0.43371849 0.49656329 0.34989081 2 22 O 0.73542533 0.16037024 0.34010616 1 23 Zn 0.93043572 0.17289309 0.35186629 2 24 O 0.48540627 0.16226519 0.28288299 1 25 Zn 0.99354297 0.82778842 0.28315992 1 26 Zn 0.49383146 0.82857258 0.28653839 1 27 Zn 0.99275167 0.49492189 0.28863636 1 28 Zn 0.49182077 0.49413702 0.28350337 1 29 Zn 0.99435070 0.16182013 0.28637013 1 30 Zn 0.18850860 0.16021300 0.28702776 2 31 O 0.68660580 0.82960982 0.29036149 2 32 O 0.18746154 0.82809786 0.28741103 2 33 O 0.68740859 0.49323345 0.28946700 2 34 O 0.18580679 0.49669570 0.28689185 2 35 O 0.68040944 0.16313617 0.27996048 2 36 O 0.24385404 0.99416162 0.25180648 1 37 Zn 0.43545940 0.99201147 0.25204073 2 38 O 0.73777350 0.66179494 0.25272757 1 39 Zn 0.93281656 0.65784688 0.25333324 2 40 O 0.24423095 0.66155545 0.25184225 1 41 Zn 0.43651690 0.66251671 0.25242656 2 42 O 0.74489687 0.33489213 0.25089027 1 43 Zn 0.93875460 0.33060932 0.25307897 2 44 O 0.23287241 0.32881441 0.25166147 1 45 Zn 0.43123329 0.33040995 0.25174137 2 46 O 0.73962367 0.98792219 0.25130384 1 47 Zn 0.93333821 0.99713753 0.25293776 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 0.79154227 0.20716553 0.42108530 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: 105 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 -0.3138 D Electric field for dipole correction = 0.000000 0.000000 0.000151 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.2146 -92231.1208 -92231.1289 0.1697 -3.5515 Dipole moment in unit cell = 0.0000 0.0000 8.8892 D Electric field for dipole correction = -0.000000 -0.000000 -0.004284 Ry/Bohr/e siesta: 2 -92235.2732 -92230.6536 -92230.6619 0.8738 -3.6036 Dipole moment in unit cell = 0.0000 0.0000 0.0738 D Electric field for dipole correction = -0.000000 -0.000000 -0.000036 Ry/Bohr/e siesta: 3 -92231.1805 -92231.1199 -92231.2296 0.1419 -3.5446 Dipole moment in unit cell = 0.0000 0.0000 0.6312 D Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e siesta: 4 -92231.1555 -92231.1145 -92231.1227 0.1003 -3.5438 Dipole moment in unit cell = 0.0000 0.0000 0.7405 D Electric field for dipole correction = -0.000000 -0.000000 -0.000357 Ry/Bohr/e siesta: 5 -92231.1489 -92231.1137 -92231.1216 0.0777 -3.5387 Dipole moment in unit cell = 0.0000 0.0000 0.5587 D Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e siesta: 6 -92231.1477 -92231.1108 -92231.1188 0.0229 -3.4975 Dipole moment in unit cell = 0.0000 0.0000 0.4684 D Electric field for dipole correction = -0.000000 -0.000000 -0.000226 Ry/Bohr/e siesta: 7 -92231.1431 -92231.1139 -92231.1220 0.0138 -3.5048 Dipole moment in unit cell = 0.0000 0.0000 0.5865 D Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e siesta: 8 -92231.1406 -92231.1147 -92231.1228 0.0131 -3.5289 Dipole moment in unit cell = 0.0000 0.0000 0.5392 D Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e siesta: 9 -92231.1399 -92231.1160 -92231.1241 0.0123 -3.5263 Dipole moment in unit cell = 0.0000 0.0000 0.4973 D Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e siesta: 10 -92231.1373 -92231.1220 -92231.1301 0.0033 -3.5260 Dipole moment in unit cell = 0.0000 0.0000 0.5345 D Electric field for dipole correction = -0.000000 -0.000000 -0.000258 Ry/Bohr/e siesta: 11 -92231.1372 -92231.1223 -92231.1304 0.0028 -3.5272 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: 12 -92231.1371 -92231.1277 -92231.1358 0.0012 -3.5258 Dipole moment in unit cell = 0.0000 0.0000 0.5304 D Electric field for dipole correction = -0.000000 -0.000000 -0.000256 Ry/Bohr/e siesta: 13 -92231.1370 -92231.1282 -92231.1363 0.0011 -3.5259 Dipole moment in unit cell = 0.0000 0.0000 0.5342 D Electric field for dipole correction = -0.000000 -0.000000 -0.000257 Ry/Bohr/e siesta: 14 -92231.1368 -92231.1320 -92231.1400 0.0003 -3.5246 Dipole moment in unit cell = 0.0000 0.0000 0.5368 D Electric field for dipole correction = -0.000000 -0.000000 -0.000259 Ry/Bohr/e siesta: E_KS(eV) = -92231.1339 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.496575 -4.729173 -0.436088 ---------------------------------------- Max 1.378153 Res 0.363580 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.567107 constrained Stress-tensor-Voigt (kbar): -19.35 -29.69 -16.10 0.48 -0.10 1.19 (Free)E + p*V (eV/cell) -92189.9365 Target enthalpy (eV/cell) -92231.1420 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 0.469 0.213 1.978 1.982 1.970 1.982 1.970 0.007 0.003 0.001 0.002 0.009 0.236 0.180 0.230 2 11.212 0.464 0.211 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.223 3 11.324 0.535 0.199 1.977 1.978 1.977 1.974 1.966 0.008 0.005 0.004 0.008 0.007 0.215 0.221 0.251 4 11.200 0.498 0.183 1.980 1.975 1.978 1.986 1.975 0.007 0.006 0.003 0.002 0.009 0.233 0.154 0.213 5 11.244 0.464 0.222 1.977 1.979 1.972 1.976 1.970 0.009 0.005 0.002 0.004 0.009 0.238 0.185 0.234 6 11.238 0.508 0.203 1.974 1.981 1.975 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.164 0.217 13 11.215 0.369 0.228 1.984 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.243 0.241 0.220 15 11.229 0.397 0.219 1.981 1.976 1.976 1.983 1.973 0.003 0.007 0.007 0.005 0.006 0.228 0.239 0.231 17 11.218 0.381 0.222 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.215 19 11.217 0.421 0.200 1.982 1.974 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.007 0.225 0.234 0.218 21 11.214 0.367 0.230 1.984 1.973 1.977 1.983 1.974 0.002 0.007 0.007 0.003 0.005 0.244 0.242 0.217 23 11.203 0.350 0.285 1.985 1.975 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.221 0.215 0.232 25 11.181 0.356 0.231 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.235 0.225 0.220 26 11.213 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.230 27 11.210 0.389 0.217 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.227 0.227 28 11.207 0.387 0.214 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.234 0.230 0.227 29 11.202 0.384 0.219 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.226 30 11.214 0.387 0.220 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.231 37 11.198 0.384 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 39 11.223 0.426 0.193 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.006 0.225 0.232 0.228 41 11.199 0.390 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.224 43 11.191 0.369 0.223 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.231 0.228 45 11.191 0.381 0.215 1.983 1.974 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.221 47 11.194 0.373 0.222 1.982 1.975 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.224 0.233 0.227 49 11.168 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 0.224 50 11.177 0.345 0.234 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.225 51 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 0.228 0.225 52 11.171 0.332 0.241 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.229 0.225 53 11.170 0.329 0.243 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 54 11.175 0.340 0.237 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 61 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 63 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 0.229 65 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 67 11.156 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 0.228 0.230 69 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 71 11.150 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.226 0.229 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 6.782 1.882 -0.046 1.661 1.884 1.674 -0.079 -0.141 -0.081 0.007 0.006 0.006 0.006 0.005 8 6.778 1.887 -0.047 1.704 1.848 1.653 -0.084 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.747 1.830 -0.028 1.762 1.738 1.702 -0.101 -0.092 -0.089 0.007 0.004 0.003 0.006 0.004 10 6.775 1.888 -0.049 1.705 1.848 1.651 -0.085 -0.129 -0.083 0.008 0.005 0.006 0.006 0.005 11 6.692 1.861 -0.033 1.713 1.717 1.658 -0.091 -0.089 -0.071 0.007 0.005 0.005 0.005 0.005 12 6.775 1.886 -0.047 1.708 1.839 1.649 -0.084 -0.134 -0.075 0.007 0.006 0.007 0.007 0.006 14 6.807 1.874 -0.050 1.734 1.720 1.803 -0.097 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.814 1.870 -0.050 1.725 1.763 1.781 -0.096 -0.106 -0.108 0.008 0.007 0.005 0.008 0.007 18 6.797 1.875 -0.050 1.718 1.736 1.782 -0.090 -0.098 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.781 1.873 -0.046 1.730 1.726 1.763 -0.094 -0.098 -0.105 0.007 0.006 0.005 0.007 0.006 22 6.812 1.876 -0.051 1.721 1.727 1.813 -0.093 -0.100 -0.116 0.009 0.007 0.006 0.008 0.006 24 6.755 1.885 -0.054 1.745 1.709 1.731 -0.100 -0.095 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.810 1.864 -0.046 1.767 1.741 1.763 -0.104 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.797 1.864 -0.044 1.769 1.714 1.769 -0.105 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.800 1.862 -0.043 1.768 1.736 1.753 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.793 1.863 -0.042 1.764 1.715 1.767 -0.103 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.863 -0.045 1.765 1.741 1.765 -0.103 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 36 6.828 1.863 -0.047 1.783 1.723 1.789 -0.112 -0.094 -0.112 0.008 0.007 0.006 0.008 0.006 38 6.828 1.861 -0.046 1.760 1.757 1.778 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.806 1.859 -0.042 1.754 1.747 1.764 -0.100 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.821 1.861 -0.045 1.759 1.754 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.861 -0.043 1.763 1.748 1.765 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 46 6.821 1.859 -0.044 1.747 1.754 1.784 -0.099 -0.104 -0.111 0.008 0.007 0.006 0.008 0.006 48 6.813 1.859 -0.043 1.752 1.755 1.767 -0.100 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.827 1.858 -0.045 1.768 1.745 1.783 -0.105 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.758 1.776 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.835 1.857 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.838 1.858 -0.046 1.772 1.754 1.787 -0.107 -0.106 -0.110 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.045 1.770 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 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 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -0.048 1.766 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 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 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 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 -0.052 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 1.721 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 -0.083 -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 -0.038 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 1.874 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 2.680 1.369 0.012 0.222 0.360 0.306 0.037 0.019 0.053 0.062 0.051 0.065 0.054 0.069 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 966 MB siesta: ============================== Begin CG move = 105 ============================== outcoor: Atomic coordinates (fractional): 1.00354995 0.66170323 0.37380347 1 1 Zn 0.50394331 0.66283759 0.37654378 1 2 Zn 1.02046690 0.32477595 0.39006407 1 3 Zn 0.48158989 0.32686475 0.37982741 1 4 Zn 1.00438248 0.99731147 0.37550914 1 5 Zn 0.52499779 0.99602834 0.37678843 1 6 Zn 0.68521651 0.66201617 0.38816597 2 7 O 0.18245161 0.66318478 0.38682036 2 8 O 0.67656337 0.30241582 0.38822640 2 9 O 0.20344553 0.32709167 0.38719810 2 10 O 0.71066049 1.02652302 0.39094188 2 11 O 0.18329262 0.99400034 0.38722992 2 12 O 0.23837791 0.15560874 0.35260685 1 13 Zn 0.43745714 0.15462431 0.34923027 2 14 O 0.73886693 0.82777361 0.35599727 1 15 Zn 0.92869104 0.82960713 0.34974113 2 16 O 0.23616933 0.82934862 0.35382425 1 17 Zn 0.43757696 0.83415428 0.35290176 2 18 O 0.73589123 0.49382622 0.35699496 1 19 Zn 0.93464994 0.48000467 0.35564598 2 20 O 0.23584909 0.49967935 0.35302824 1 21 Zn 0.43362904 0.49564136 0.35004016 2 22 O 0.73512041 0.16155949 0.33778796 1 23 Zn 0.92934152 0.17351394 0.35176148 2 24 O 0.48194484 0.16220551 0.28274722 1 25 Zn 0.99340447 0.82756741 0.28320853 1 26 Zn 0.49438165 0.82865910 0.28649253 1 27 Zn 0.99263819 0.49509582 0.28951694 1 28 Zn 0.49091393 0.49412858 0.28341509 1 29 Zn 0.99448165 0.16189376 0.28718380 1 30 Zn 0.18945978 0.16027654 0.28716163 2 31 O 0.68738545 0.82904201 0.29070372 2 32 O 0.18757064 0.82792848 0.28756488 2 33 O 0.68715691 0.49326943 0.29001443 2 34 O 0.18604457 0.49673873 0.28700114 2 35 O 0.67873405 0.16316017 0.27846975 2 36 O 0.24381685 0.99406358 0.25184082 1 37 Zn 0.43500784 0.99152445 0.25189166 2 38 O 0.73841681 0.66119965 0.25290072 1 39 Zn 0.93328845 0.65703049 0.25380486 2 40 O 0.24433352 0.66136281 0.25189893 1 41 Zn 0.43617314 0.66253450 0.25234326 2 42 O 0.74536390 0.33677275 0.25069874 1 43 Zn 0.94014213 0.33134948 0.25340276 2 44 O 0.23173612 0.32897277 0.25147785 1 45 Zn 0.43099414 0.33094416 0.25166947 2 46 O 0.74079657 0.98630000 0.25124717 1 47 Zn 0.93366690 0.99736511 0.25320504 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 0.79415220 0.19690280 0.41891750 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: 106 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 -0.3504 D Electric field for dipole correction = 0.000000 0.000000 0.000169 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.2196 -92231.1796 -92231.1876 0.1914 -3.5588 Dipole moment in unit cell = 0.0000 0.0000 8.0923 D Electric field for dipole correction = -0.000000 -0.000000 -0.003900 Ry/Bohr/e siesta: 2 -92234.0492 -92230.7267 -92230.7350 0.5052 -3.7011 Dipole moment in unit cell = 0.0000 0.0000 0.1498 D Electric field for dipole correction = -0.000000 -0.000000 -0.000072 Ry/Bohr/e siesta: 3 -92231.1807 -92231.1760 -92231.2454 0.1519 -3.5529 Dipole moment in unit cell = 0.0000 0.0000 0.5807 D Electric field for dipole correction = -0.000000 -0.000000 -0.000280 Ry/Bohr/e siesta: 4 -92231.1653 -92231.1696 -92231.1778 0.1155 -3.5539 Dipole moment in unit cell = 0.0000 0.0000 0.7095 D Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e siesta: 5 -92231.1559 -92231.1623 -92231.1703 0.0756 -3.5434 Dipole moment in unit cell = 0.0000 0.0000 0.4601 D Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e siesta: 6 -92231.1578 -92231.1424 -92231.1503 0.0239 -3.5034 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: 7 -92231.1522 -92231.1376 -92231.1457 0.0173 -3.5163 Dipole moment in unit cell = 0.0000 0.0000 0.4950 D Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e siesta: 8 -92231.1505 -92231.1279 -92231.1359 0.0138 -3.5382 Dipole moment in unit cell = 0.0000 0.0000 0.5116 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: 9 -92231.1494 -92231.1284 -92231.1364 0.0105 -3.5403 Dipole moment in unit cell = 0.0000 0.0000 0.4165 D Electric field for dipole correction = -0.000000 -0.000000 -0.000201 Ry/Bohr/e siesta: 10 -92231.1469 -92231.1312 -92231.1392 0.0033 -3.5351 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: 11 -92231.1468 -92231.1319 -92231.1400 0.0031 -3.5341 Dipole moment in unit cell = 0.0000 0.0000 0.4296 D Electric field for dipole correction = -0.000000 -0.000000 -0.000207 Ry/Bohr/e siesta: 12 -92231.1466 -92231.1369 -92231.1450 0.0012 -3.5342 Dipole moment in unit cell = 0.0000 0.0000 0.4297 D Electric field for dipole correction = -0.000000 -0.000000 -0.000207 Ry/Bohr/e siesta: 13 -92231.1466 -92231.1383 -92231.1464 0.0010 -3.5335 Dipole moment in unit cell = 0.0000 0.0000 0.4351 D Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e siesta: 14 -92231.1466 -92231.1415 -92231.1496 0.0003 -3.5329 Dipole moment in unit cell = 0.0000 0.0000 0.4322 D Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e siesta: E_KS(eV) = -92231.1431 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.944156 -4.962246 0.019108 ---------------------------------------- Max 1.375113 Res 0.376045 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.746189 constrained Stress-tensor-Voigt (kbar): -19.13 -29.27 -16.03 0.53 -0.17 1.08 (Free)E + p*V (eV/cell) -92190.3970 Target enthalpy (eV/cell) -92231.1512 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 0.468 0.214 1.978 1.982 1.969 1.982 1.970 0.008 0.003 0.001 0.002 0.009 0.236 0.181 0.231 2 11.212 0.465 0.211 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.222 3 11.333 0.547 0.194 1.977 1.978 1.977 1.974 1.965 0.008 0.005 0.004 0.008 0.007 0.212 0.224 0.252 4 11.201 0.499 0.184 1.979 1.976 1.978 1.986 1.975 0.007 0.006 0.003 0.002 0.008 0.233 0.154 0.212 5 11.248 0.463 0.224 1.977 1.978 1.972 1.975 1.970 0.009 0.005 0.002 0.005 0.009 0.237 0.188 0.235 6 11.244 0.517 0.201 1.973 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.162 0.217 13 11.216 0.373 0.225 1.984 1.973 1.976 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.243 0.241 0.220 15 11.229 0.396 0.222 1.980 1.976 1.975 1.982 1.973 0.003 0.007 0.007 0.005 0.006 0.226 0.239 0.233 17 11.219 0.385 0.220 1.983 1.974 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.214 19 11.223 0.431 0.196 1.981 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.007 0.225 0.233 0.219 21 11.216 0.373 0.226 1.984 1.973 1.977 1.983 1.974 0.002 0.007 0.007 0.003 0.005 0.244 0.242 0.217 23 11.205 0.359 0.286 1.985 1.976 1.959 1.973 1.979 0.003 0.008 0.006 0.006 0.005 0.219 0.210 0.231 25 11.181 0.356 0.232 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.235 0.226 0.219 26 11.214 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.231 27 11.212 0.393 0.216 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.227 0.226 28 11.208 0.388 0.214 1.982 1.973 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.234 0.231 0.227 29 11.203 0.387 0.218 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.226 30 11.216 0.387 0.220 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.232 37 11.198 0.382 0.214 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.232 0.224 39 11.228 0.431 0.192 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.228 41 11.198 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.223 43 11.196 0.373 0.222 1.981 1.976 1.975 1.980 1.976 0.004 0.006 0.006 0.005 0.006 0.225 0.232 0.229 45 11.191 0.380 0.215 1.983 1.974 1.974 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.220 47 11.196 0.372 0.224 1.981 1.975 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.228 49 11.166 0.324 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 0.224 50 11.179 0.349 0.232 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.225 51 11.173 0.332 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.172 0.333 0.240 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.229 0.225 53 11.169 0.328 0.243 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 54 11.176 0.342 0.235 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 61 11.154 0.308 0.254 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.227 0.229 63 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 0.230 0.229 65 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 67 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 69 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 71 11.149 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.226 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 0.224 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 0.223 0.169 0.229 93 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 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 0.168 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 -0.047 1.658 1.884 1.675 -0.079 -0.141 -0.081 0.007 0.006 0.006 0.006 0.005 8 6.779 1.887 -0.047 1.704 1.850 1.652 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.007 0.005 9 6.744 1.828 -0.027 1.764 1.737 1.699 -0.103 -0.091 -0.087 0.007 0.004 0.003 0.006 0.004 10 6.776 1.886 -0.048 1.704 1.843 1.660 -0.085 -0.128 -0.085 0.008 0.005 0.006 0.006 0.005 11 6.692 1.847 -0.028 1.730 1.713 1.659 -0.095 -0.088 -0.071 0.007 0.005 0.005 0.005 0.005 12 6.774 1.885 -0.046 1.708 1.838 1.648 -0.084 -0.133 -0.074 0.007 0.006 0.007 0.007 0.006 14 6.803 1.874 -0.049 1.735 1.717 1.799 -0.096 -0.097 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.814 1.870 -0.050 1.726 1.764 1.779 -0.096 -0.107 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.792 1.876 -0.049 1.714 1.735 1.779 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.780 1.874 -0.046 1.728 1.725 1.763 -0.094 -0.097 -0.105 0.007 0.006 0.005 0.007 0.006 22 6.808 1.876 -0.051 1.717 1.727 1.811 -0.092 -0.099 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.755 1.886 -0.055 1.751 1.705 1.733 -0.102 -0.095 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.810 1.865 -0.046 1.767 1.740 1.764 -0.103 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.796 1.865 -0.044 1.770 1.711 1.770 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.799 1.862 -0.043 1.768 1.736 1.752 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.789 1.863 -0.041 1.764 1.711 1.766 -0.102 -0.099 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.809 1.863 -0.045 1.765 1.740 1.766 -0.103 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.824 1.864 -0.048 1.781 1.716 1.788 -0.112 -0.091 -0.112 0.008 0.007 0.007 0.008 0.006 38 6.830 1.861 -0.046 1.760 1.758 1.779 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.805 1.860 -0.042 1.753 1.747 1.763 -0.100 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.821 1.861 -0.045 1.759 1.755 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.811 1.862 -0.043 1.762 1.745 1.763 -0.102 -0.103 -0.106 0.007 0.006 0.006 0.008 0.006 46 6.822 1.859 -0.044 1.745 1.754 1.788 -0.098 -0.103 -0.112 0.008 0.007 0.006 0.008 0.006 48 6.811 1.859 -0.043 1.752 1.755 1.765 -0.100 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.768 1.758 1.777 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.826 1.858 -0.045 1.768 1.744 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.767 1.758 1.776 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.840 1.858 -0.046 1.773 1.754 1.788 -0.107 -0.106 -0.110 0.008 0.007 0.006 0.009 0.006 60 6.835 1.858 -0.045 1.769 1.757 1.782 -0.106 -0.106 -0.109 0.008 0.007 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 6.841 1.860 -0.048 1.766 1.776 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 1.860 -0.048 1.766 1.781 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 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 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.659 1.288 0.013 0.224 0.373 0.309 0.047 0.020 0.061 0.069 0.056 0.066 0.057 0.075 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 968 MB siesta: ============================== Begin CG move = 106 ============================== outcoor: Atomic coordinates (fractional): 1.00366891 0.66170417 0.37376561 1 1 Zn 0.50415892 0.66279964 0.37659944 1 2 Zn 1.02118756 0.32532715 0.38924472 1 3 Zn 0.47942305 0.32709272 0.37987220 1 4 Zn 1.00451430 0.99701924 0.37534053 1 5 Zn 0.52324861 0.99583411 0.37691155 1 6 Zn 0.68591991 0.66151580 0.38788484 2 7 O 0.18274054 0.66317692 0.38687556 2 8 O 0.67541460 0.30472724 0.38848060 2 9 O 0.20481590 0.32724283 0.38687142 2 10 O 0.70810783 1.02452890 0.39086513 2 11 O 0.18354107 0.99386288 0.38723839 2 12 O 0.23854085 0.15506436 0.35252537 1 13 Zn 0.43721053 0.15487948 0.34921366 2 14 O 0.73852193 0.82808038 0.35598061 1 15 Zn 0.92878850 0.82943188 0.34969017 2 16 O 0.23611171 0.82920332 0.35378866 1 17 Zn 0.43695156 0.83337407 0.35285928 2 18 O 0.73603490 0.49363594 0.35654610 1 19 Zn 0.93464525 0.48050420 0.35516879 2 20 O 0.23597238 0.50029735 0.35288178 1 21 Zn 0.43367586 0.49612393 0.34996198 2 22 O 0.73528002 0.16093699 0.33900139 1 23 Zn 0.92991426 0.17318896 0.35181634 2 24 O 0.48375668 0.16223674 0.28281829 1 25 Zn 0.99347696 0.82768310 0.28318309 1 26 Zn 0.49409366 0.82861381 0.28651653 1 27 Zn 0.99269759 0.49500477 0.28905601 1 28 Zn 0.49138861 0.49413300 0.28346130 1 29 Zn 0.99441311 0.16185522 0.28675790 1 30 Zn 0.18896189 0.16024328 0.28709156 2 31 O 0.68697735 0.82933922 0.29052458 2 32 O 0.18751353 0.82801714 0.28748435 2 33 O 0.68728865 0.49325060 0.28972788 2 34 O 0.18592011 0.49671620 0.28694394 2 35 O 0.67961101 0.16314761 0.27925005 2 36 O 0.24383632 0.99411490 0.25182285 1 37 Zn 0.43524421 0.99177937 0.25196969 2 38 O 0.73808008 0.66151125 0.25281009 1 39 Zn 0.93304144 0.65745782 0.25355800 2 40 O 0.24427983 0.66146364 0.25186926 1 41 Zn 0.43635307 0.66252519 0.25238686 2 42 O 0.74511944 0.33578836 0.25079899 1 43 Zn 0.93941585 0.33096205 0.25323328 2 44 O 0.23233090 0.32888987 0.25157396 1 45 Zn 0.43111932 0.33066453 0.25170711 2 46 O 0.74018263 0.98714912 0.25127684 1 47 Zn 0.93349485 0.99724599 0.25306513 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 0.79278606 0.20227470 0.42005221 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: 107 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 1.1826 D Electric field for dipole correction = -0.000000 -0.000000 -0.000570 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.1853 -92231.0925 -92231.1005 0.1092 -3.5321 Dipole moment in unit cell = -0.0000 -0.0000 -5.9752 D Electric field for dipole correction = 0.000000 0.000000 0.002880 Ry/Bohr/e siesta: 2 -92232.7187 -92230.9036 -92230.9115 0.4824 -3.8599 Dipole moment in unit cell = 0.0000 0.0000 0.4849 D Electric field for dipole correction = -0.000000 -0.000000 -0.000234 Ry/Bohr/e siesta: 3 -92231.1597 -92231.0990 -92231.1239 0.0741 -3.5165 Dipole moment in unit cell = 0.0000 0.0000 0.4007 D Electric field for dipole correction = -0.000000 -0.000000 -0.000193 Ry/Bohr/e siesta: 4 -92231.1589 -92231.0999 -92231.1080 0.0681 -3.5167 Dipole moment in unit cell = 0.0000 0.0000 0.7455 D Electric field for dipole correction = -0.000000 -0.000000 -0.000359 Ry/Bohr/e siesta: 5 -92231.1556 -92231.1164 -92231.1245 0.0237 -3.5486 Dipole moment in unit cell = 0.0000 0.0000 0.4914 D Electric field for dipole correction = -0.000000 -0.000000 -0.000237 Ry/Bohr/e siesta: 6 -92231.1565 -92231.1210 -92231.1290 0.0148 -3.5509 Dipole moment in unit cell = 0.0000 0.0000 0.4534 D Electric field for dipole correction = -0.000000 -0.000000 -0.000219 Ry/Bohr/e siesta: 7 -92231.1537 -92231.1248 -92231.1329 0.0118 -3.5428 Dipole moment in unit cell = 0.0000 0.0000 0.4495 D Electric field for dipole correction = -0.000000 -0.000000 -0.000217 Ry/Bohr/e siesta: 8 -92231.1530 -92231.1390 -92231.1471 0.0093 -3.5261 Dipole moment in unit cell = 0.0000 0.0000 0.5503 D Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e siesta: 9 -92231.1520 -92231.1434 -92231.1514 0.0033 -3.5283 Dipole moment in unit cell = 0.0000 0.0000 0.5030 D Electric field for dipole correction = -0.000000 -0.000000 -0.000242 Ry/Bohr/e siesta: 10 -92231.1516 -92231.1456 -92231.1536 0.0017 -3.5282 Dipole moment in unit cell = 0.0000 0.0000 0.5102 D Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e siesta: 11 -92231.1514 -92231.1468 -92231.1549 0.0013 -3.5290 Dipole moment in unit cell = 0.0000 0.0000 0.4933 D Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e siesta: 12 -92231.1515 -92231.1480 -92231.1561 0.0009 -3.5288 Dipole moment in unit cell = 0.0000 0.0000 0.4897 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e siesta: 13 -92231.1514 -92231.1494 -92231.1575 0.0002 -3.5295 Dipole moment in unit cell = 0.0000 0.0000 0.4889 D Electric field for dipole correction = -0.000000 -0.000000 -0.000236 Ry/Bohr/e siesta: E_KS(eV) = -92231.1495 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.899349 -4.780009 -0.331213 ---------------------------------------- Max 1.376823 Res 0.368495 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.676320 constrained Stress-tensor-Voigt (kbar): -19.17 -29.49 -16.10 0.52 -0.11 1.14 (Free)E + p*V (eV/cell) -92190.1990 Target enthalpy (eV/cell) -92231.1575 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 0.468 0.214 1.978 1.982 1.970 1.982 1.970 0.007 0.003 0.001 0.002 0.009 0.236 0.180 0.230 2 11.212 0.465 0.211 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.223 3 11.328 0.540 0.197 1.977 1.978 1.977 1.974 1.965 0.008 0.005 0.004 0.008 0.007 0.213 0.222 0.251 4 11.201 0.498 0.183 1.980 1.975 1.978 1.986 1.975 0.007 0.006 0.003 0.002 0.008 0.233 0.154 0.213 5 11.246 0.464 0.223 1.977 1.978 1.972 1.975 1.970 0.009 0.005 0.002 0.005 0.009 0.237 0.186 0.235 6 11.241 0.512 0.202 1.974 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.163 0.217 13 11.216 0.371 0.227 1.984 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.004 0.005 0.243 0.241 0.220 15 11.229 0.397 0.221 1.980 1.976 1.975 1.983 1.973 0.003 0.007 0.007 0.005 0.006 0.227 0.239 0.232 17 11.219 0.383 0.221 1.983 1.974 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.243 0.214 19 11.220 0.426 0.198 1.981 1.974 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.007 0.225 0.233 0.218 21 11.215 0.369 0.228 1.984 1.973 1.977 1.983 1.974 0.002 0.007 0.007 0.003 0.005 0.244 0.242 0.217 23 11.203 0.354 0.286 1.985 1.976 1.959 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.220 0.212 0.231 25 11.181 0.356 0.232 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.235 0.226 0.219 26 11.213 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.231 27 11.211 0.391 0.217 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.227 0.227 28 11.208 0.388 0.214 1.982 1.973 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.234 0.231 0.227 29 11.203 0.385 0.219 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.226 30 11.215 0.387 0.220 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.232 37 11.198 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 39 11.225 0.429 0.193 1.983 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.228 41 11.199 0.389 0.210 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.229 0.231 0.223 43 11.193 0.371 0.223 1.981 1.976 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.232 0.228 45 11.191 0.380 0.215 1.983 1.974 1.974 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.221 47 11.195 0.372 0.223 1.981 1.975 1.975 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.227 49 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 0.224 50 11.178 0.347 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 0.225 51 11.173 0.332 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.172 0.333 0.240 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.229 0.225 53 11.170 0.328 0.243 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 54 11.176 0.341 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 61 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 63 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 0.229 65 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 67 11.157 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 69 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 71 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.226 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 0.481 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 -0.047 1.659 1.884 1.675 -0.079 -0.141 -0.081 0.007 0.006 0.006 0.006 0.005 8 6.779 1.887 -0.047 1.704 1.849 1.653 -0.084 -0.137 -0.077 0.007 0.006 0.007 0.007 0.005 9 6.746 1.829 -0.028 1.763 1.738 1.701 -0.102 -0.092 -0.088 0.007 0.004 0.003 0.006 0.004 10 6.775 1.887 -0.048 1.704 1.846 1.655 -0.085 -0.129 -0.084 0.008 0.005 0.006 0.006 0.005 11 6.691 1.855 -0.031 1.720 1.715 1.658 -0.093 -0.089 -0.071 0.007 0.005 0.005 0.005 0.005 12 6.774 1.886 -0.046 1.708 1.839 1.648 -0.084 -0.134 -0.074 0.007 0.006 0.007 0.007 0.006 14 6.805 1.874 -0.050 1.734 1.719 1.801 -0.096 -0.098 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.814 1.870 -0.050 1.725 1.763 1.780 -0.096 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.795 1.875 -0.049 1.716 1.735 1.780 -0.089 -0.098 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.780 1.873 -0.046 1.729 1.726 1.763 -0.094 -0.097 -0.105 0.007 0.006 0.005 0.007 0.006 22 6.810 1.876 -0.051 1.719 1.727 1.812 -0.092 -0.100 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.755 1.886 -0.054 1.748 1.707 1.732 -0.101 -0.095 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.810 1.865 -0.046 1.767 1.740 1.764 -0.103 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.797 1.864 -0.044 1.770 1.713 1.770 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.799 1.862 -0.043 1.768 1.736 1.753 -0.103 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.791 1.863 -0.042 1.764 1.713 1.767 -0.102 -0.099 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.863 -0.045 1.765 1.740 1.765 -0.103 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 36 6.826 1.863 -0.047 1.782 1.720 1.789 -0.112 -0.092 -0.112 0.008 0.007 0.007 0.008 0.006 38 6.829 1.861 -0.046 1.760 1.758 1.778 -0.103 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.805 1.859 -0.042 1.753 1.747 1.763 -0.100 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.821 1.861 -0.045 1.759 1.754 1.772 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.813 1.861 -0.043 1.762 1.746 1.764 -0.102 -0.103 -0.106 0.007 0.006 0.006 0.008 0.006 46 6.822 1.859 -0.044 1.747 1.754 1.786 -0.099 -0.104 -0.111 0.008 0.007 0.006 0.008 0.006 48 6.812 1.859 -0.043 1.752 1.755 1.767 -0.100 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.831 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 56 6.827 1.858 -0.045 1.768 1.745 1.783 -0.105 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.767 1.758 1.776 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.839 1.858 -0.046 1.772 1.754 1.787 -0.107 -0.106 -0.110 0.008 0.007 0.006 0.009 0.006 60 6.836 1.858 -0.045 1.770 1.757 1.782 -0.106 -0.106 -0.109 0.008 0.007 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 6.841 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 66 6.842 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 68 6.843 1.860 -0.048 1.766 1.781 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 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.766 1.780 1.774 -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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.672 1.332 0.012 0.224 0.366 0.308 0.042 0.019 0.057 0.065 0.053 0.066 0.055 0.072 mulliken: Qtot = 867.000 cgvc: Finished line minimization 41. Mean atomic displacement = 0.0368 * Maximum dynamic memory allocated = 970 MB siesta: ============================== Begin CG move = 107 ============================== outcoor: Atomic coordinates (fractional): 1.00404780 0.66043352 0.37390507 1 1 Zn 0.50471398 0.66162640 0.37676556 1 2 Zn 1.01858633 0.32478626 0.39075763 1 3 Zn 0.48331718 0.32598587 0.37976727 1 4 Zn 1.00403936 0.99735386 0.37594149 1 5 Zn 0.52606909 0.99661822 0.37673196 1 6 Zn 0.68455264 0.66254723 0.38852549 2 7 O 0.18316448 0.66316166 0.38664783 2 8 O 0.67670720 0.30396426 0.38771178 2 9 O 0.20395264 0.32687649 0.38719535 2 10 O 0.71233418 1.02767296 0.39101764 2 11 O 0.18332704 0.99455191 0.38708176 2 12 O 0.23821546 0.15598358 0.35297896 1 13 Zn 0.43783375 0.15438925 0.34951450 2 14 O 0.73923265 0.82803161 0.35624570 1 15 Zn 0.92902788 0.83025902 0.34963505 2 16 O 0.23654474 0.82910727 0.35400516 1 17 Zn 0.43752458 0.83564693 0.35283709 2 18 O 0.73693719 0.49304630 0.35692699 1 19 Zn 0.93385943 0.48115772 0.35601000 2 20 O 0.23547056 0.49866985 0.35307858 1 21 Zn 0.43391377 0.49541616 0.35016314 2 22 O 0.73546985 0.16221871 0.33706473 1 23 Zn 0.92816867 0.17238359 0.35178987 2 24 O 0.48153522 0.16248550 0.28288762 1 25 Zn 0.99430369 0.82749946 0.28339820 1 26 Zn 0.49405966 0.82826482 0.28634006 1 27 Zn 0.99282248 0.49440872 0.28988210 1 28 Zn 0.49204514 0.49414891 0.28370369 1 29 Zn 0.99506797 0.16277642 0.28690419 1 30 Zn 0.18902255 0.16027796 0.28711339 2 31 O 0.68717705 0.82906788 0.29059093 2 32 O 0.18730770 0.82793809 0.28748073 2 33 O 0.68652664 0.49345404 0.29027537 2 34 O 0.18608748 0.49679440 0.28715089 2 35 O 0.67718531 0.16276151 0.27788692 2 36 O 0.24296075 0.99373126 0.25184323 1 37 Zn 0.43530003 0.99087884 0.25191449 2 38 O 0.73816575 0.66074586 0.25298188 1 39 Zn 0.93320226 0.65734625 0.25374938 2 40 O 0.24331915 0.66164141 0.25193600 1 41 Zn 0.43670472 0.66346485 0.25244879 2 42 O 0.74597281 0.33844337 0.25079516 1 43 Zn 0.93998573 0.33056854 0.25350398 2 44 O 0.23346544 0.32916888 0.25182048 1 45 Zn 0.42971775 0.33061585 0.25153290 2 46 O 0.74139433 0.98534348 0.25114859 1 47 Zn 0.93389146 0.99733922 0.25317228 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 0.79483828 0.19201198 0.41846519 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: 108 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 0.1426 D Electric field for dipole correction = -0.000000 -0.000000 -0.000069 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.3129 -92231.1837 -92231.1918 0.1524 -3.5398 Dipole moment in unit cell = 0.0000 0.0000 3.9633 D Electric field for dipole correction = -0.000000 -0.000000 -0.001910 Ry/Bohr/e siesta: 2 -92231.8415 -92231.1263 -92231.1345 0.2259 -3.7227 Dipole moment in unit cell = 0.0000 0.0000 1.0349 D Electric field for dipole correction = -0.000000 -0.000000 -0.000499 Ry/Bohr/e siesta: 3 -92231.2853 -92231.2037 -92231.2148 0.0521 -3.5476 Dipole moment in unit cell = 0.0000 0.0000 1.0706 D Electric field for dipole correction = -0.000000 -0.000000 -0.000516 Ry/Bohr/e siesta: 4 -92231.2865 -92231.2037 -92231.2117 0.0495 -3.5489 Dipole moment in unit cell = 0.0000 0.0000 0.5559 D Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e siesta: 5 -92231.2789 -92231.2247 -92231.2328 0.0223 -3.5108 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: 6 -92231.2798 -92231.2283 -92231.2364 0.0192 -3.5073 Dipole moment in unit cell = 0.0000 0.0000 0.7104 D Electric field for dipole correction = -0.000000 -0.000000 -0.000342 Ry/Bohr/e siesta: 7 -92231.2723 -92231.2410 -92231.2492 0.0113 -3.5351 Dipole moment in unit cell = 0.0000 0.0000 0.5445 D Electric field for dipole correction = -0.000000 -0.000000 -0.000262 Ry/Bohr/e siesta: 8 -92231.2729 -92231.2496 -92231.2577 0.0105 -3.5365 Dipole moment in unit cell = 0.0000 0.0000 0.4417 D Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e siesta: 9 -92231.2704 -92231.2580 -92231.2661 0.0027 -3.5303 Dipole moment in unit cell = 0.0000 0.0000 0.4817 D Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e siesta: 10 -92231.2700 -92231.2597 -92231.2678 0.0019 -3.5303 Dipole moment in unit cell = 0.0000 0.0000 0.4949 D Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e siesta: 11 -92231.2698 -92231.2634 -92231.2715 0.0014 -3.5306 Dipole moment in unit cell = 0.0000 0.0000 0.4964 D Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e siesta: 12 -92231.2698 -92231.2640 -92231.2721 0.0012 -3.5308 Dipole moment in unit cell = 0.0000 0.0000 0.5007 D Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e siesta: 13 -92231.2697 -92231.2667 -92231.2748 0.0003 -3.5294 Dipole moment in unit cell = 0.0000 0.0000 0.4994 D Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e siesta: E_KS(eV) = -92231.2669 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.587456 -4.781569 -0.756145 ---------------------------------------- Max 1.375498 Res 0.359041 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.465138 constrained Stress-tensor-Voigt (kbar): -19.23 -28.89 -15.45 0.11 -0.33 1.25 (Free)E + p*V (eV/cell) -92191.0642 Target enthalpy (eV/cell) -92231.2750 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 0.469 0.214 1.978 1.982 1.969 1.982 1.970 0.008 0.003 0.001 0.002 0.009 0.236 0.181 0.231 2 11.216 0.469 0.209 1.979 1.980 1.973 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.175 0.222 3 11.346 0.566 0.187 1.977 1.978 1.977 1.975 1.966 0.008 0.005 0.004 0.008 0.007 0.210 0.224 0.253 4 11.200 0.494 0.186 1.979 1.976 1.977 1.985 1.975 0.007 0.005 0.002 0.002 0.008 0.233 0.155 0.214 5 11.248 0.462 0.224 1.977 1.978 1.972 1.975 1.969 0.009 0.005 0.003 0.005 0.009 0.237 0.189 0.235 6 11.244 0.516 0.202 1.973 1.981 1.975 1.975 1.975 0.007 0.004 0.003 0.004 0.009 0.242 0.161 0.216 13 11.215 0.373 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.219 15 11.232 0.401 0.220 1.980 1.976 1.975 1.982 1.973 0.003 0.007 0.007 0.005 0.006 0.225 0.239 0.233 17 11.216 0.384 0.219 1.982 1.974 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.214 19 11.220 0.427 0.196 1.981 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.007 0.226 0.232 0.218 21 11.215 0.372 0.227 1.984 1.973 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.244 0.242 0.217 23 11.209 0.364 0.284 1.985 1.977 1.959 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.218 0.210 0.232 25 11.181 0.357 0.231 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.235 0.226 0.219 26 11.212 0.388 0.216 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.231 27 11.208 0.387 0.218 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.226 28 11.214 0.395 0.211 1.983 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.234 0.231 0.228 29 11.206 0.390 0.216 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.225 30 11.214 0.384 0.221 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.233 37 11.198 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 39 11.229 0.432 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.005 0.225 0.233 0.229 41 11.199 0.391 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.199 0.376 0.222 1.981 1.976 1.975 1.980 1.976 0.005 0.006 0.006 0.005 0.006 0.225 0.233 0.229 45 11.188 0.375 0.217 1.983 1.974 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.221 47 11.195 0.371 0.224 1.981 1.975 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.228 49 11.166 0.324 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 0.224 50 11.179 0.349 0.232 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.225 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 0.225 52 11.172 0.335 0.239 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.228 0.225 53 11.168 0.328 0.243 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.224 54 11.176 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 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 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 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 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 -0.047 1.659 1.883 1.672 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.780 1.886 -0.047 1.704 1.852 1.652 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.007 0.005 9 6.734 1.826 -0.026 1.758 1.735 1.690 -0.100 -0.091 -0.084 0.007 0.004 0.003 0.006 0.004 10 6.774 1.886 -0.047 1.701 1.843 1.660 -0.083 -0.128 -0.086 0.008 0.005 0.006 0.006 0.005 11 6.698 1.841 -0.027 1.738 1.715 1.663 -0.098 -0.089 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.776 1.884 -0.046 1.708 1.842 1.648 -0.084 -0.134 -0.074 0.007 0.006 0.007 0.007 0.006 14 6.804 1.874 -0.050 1.735 1.717 1.799 -0.096 -0.097 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.811 1.870 -0.049 1.727 1.762 1.777 -0.097 -0.106 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.787 1.875 -0.048 1.714 1.734 1.772 -0.089 -0.097 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.784 1.874 -0.047 1.731 1.727 1.764 -0.094 -0.098 -0.105 0.007 0.006 0.005 0.007 0.007 22 6.807 1.875 -0.050 1.717 1.726 1.811 -0.092 -0.099 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.754 1.886 -0.055 1.753 1.705 1.731 -0.102 -0.096 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.810 1.865 -0.046 1.766 1.742 1.761 -0.103 -0.104 -0.106 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.044 1.769 1.709 1.772 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.802 1.863 -0.043 1.768 1.739 1.753 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.792 1.863 -0.042 1.767 1.714 1.765 -0.103 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.766 1.740 1.764 -0.103 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.820 1.865 -0.047 1.781 1.714 1.784 -0.112 -0.090 -0.111 0.008 0.007 0.007 0.008 0.006 38 6.828 1.860 -0.046 1.759 1.756 1.779 -0.103 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.802 1.860 -0.041 1.753 1.744 1.760 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.819 1.861 -0.045 1.757 1.753 1.772 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.812 1.862 -0.043 1.763 1.746 1.763 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 46 6.823 1.859 -0.044 1.750 1.755 1.784 -0.100 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 48 6.811 1.859 -0.043 1.753 1.755 1.764 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.768 1.757 1.777 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.758 1.776 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108 0.009 0.007 0.007 0.008 0.006 59 6.838 1.858 -0.046 1.771 1.755 1.786 -0.107 -0.106 -0.110 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.769 1.759 1.781 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.841 1.860 -0.048 1.766 1.776 1.775 -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 1.781 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 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 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 1.270 0.013 0.226 0.378 0.308 0.051 0.020 0.064 0.071 0.058 0.067 0.059 0.076 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 971 MB siesta: ============================== Begin CG move = 108 ============================== outcoor: Atomic coordinates (fractional): 1.00442670 0.65916287 0.37404453 1 1 Zn 0.50526905 0.66045315 0.37693168 1 2 Zn 1.01598509 0.32424537 0.39227054 1 3 Zn 0.48721130 0.32487903 0.37966234 1 4 Zn 1.00356441 0.99768849 0.37654245 1 5 Zn 0.52888957 0.99740233 0.37655236 1 6 Zn 0.68318537 0.66357867 0.38916614 2 7 O 0.18358842 0.66314639 0.38642010 2 8 O 0.67799981 0.30320128 0.38694296 2 9 O 0.20308939 0.32651015 0.38751927 2 10 O 0.71656053 1.03081702 0.39117016 2 11 O 0.18311302 0.99524094 0.38692513 2 12 O 0.23789008 0.15690280 0.35343256 1 13 Zn 0.43845698 0.15389903 0.34981535 2 14 O 0.73994338 0.82798283 0.35651079 1 15 Zn 0.92926727 0.83108615 0.34957993 2 16 O 0.23697778 0.82901122 0.35422165 1 17 Zn 0.43809760 0.83791978 0.35281490 2 18 O 0.73783948 0.49245667 0.35730788 1 19 Zn 0.93307361 0.48181125 0.35685121 2 20 O 0.23496874 0.49704236 0.35327539 1 21 Zn 0.43415168 0.49470839 0.35036429 2 22 O 0.73565969 0.16350042 0.33512807 1 23 Zn 0.92642307 0.17157821 0.35176340 2 24 O 0.47931376 0.16273425 0.28295696 1 25 Zn 0.99513042 0.82731583 0.28361332 1 26 Zn 0.49402565 0.82791583 0.28616360 1 27 Zn 0.99294736 0.49381266 0.29070818 1 28 Zn 0.49270168 0.49416483 0.28394608 1 29 Zn 0.99572284 0.16369762 0.28705049 1 30 Zn 0.18908321 0.16031264 0.28713523 2 31 O 0.68737676 0.82879655 0.29065727 2 32 O 0.18710187 0.82785905 0.28747711 2 33 O 0.68576464 0.49365749 0.29082286 2 34 O 0.18625485 0.49687260 0.28735785 2 35 O 0.67475960 0.16237541 0.27652379 2 36 O 0.24208519 0.99334762 0.25186360 1 37 Zn 0.43535586 0.98997830 0.25185929 2 38 O 0.73825141 0.65998048 0.25315367 1 39 Zn 0.93336307 0.65723469 0.25394076 2 40 O 0.24235847 0.66181917 0.25200274 1 41 Zn 0.43705637 0.66440451 0.25251072 2 42 O 0.74682619 0.34109838 0.25079133 1 43 Zn 0.94055562 0.33017503 0.25377468 2 44 O 0.23459998 0.32944789 0.25206699 1 45 Zn 0.42831619 0.33056717 0.25135870 2 46 O 0.74260603 0.98353784 0.25102035 1 47 Zn 0.93428807 0.99743245 0.25327942 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 0.79689049 0.18174925 0.41687817 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: 109 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 0.2681 D Electric field for dipole correction = -0.000000 -0.000000 -0.000129 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.2326 -92231.1680 -92231.1761 0.1629 -3.5458 Dipole moment in unit cell = 0.0000 0.0000 2.5070 D Electric field for dipole correction = -0.000000 -0.000000 -0.001208 Ry/Bohr/e siesta: 2 -92231.4818 -92231.1034 -92231.1116 0.2061 -3.5659 Dipole moment in unit cell = 0.0000 0.0000 1.0020 D Electric field for dipole correction = -0.000000 -0.000000 -0.000483 Ry/Bohr/e siesta: 3 -92231.2068 -92231.1740 -92231.1830 0.0379 -3.5359 Dipole moment in unit cell = 0.0000 0.0000 0.9660 D Electric field for dipole correction = -0.000000 -0.000000 -0.000466 Ry/Bohr/e siesta: 4 -92231.2055 -92231.1745 -92231.1826 0.0375 -3.5347 Dipole moment in unit cell = 0.0000 0.0000 0.4577 D Electric field for dipole correction = -0.000000 -0.000000 -0.000221 Ry/Bohr/e siesta: 5 -92231.2055 -92231.1743 -92231.1825 0.0210 -3.5060 Dipole moment in unit cell = 0.0000 0.0000 0.4866 D Electric field for dipole correction = -0.000000 -0.000000 -0.000235 Ry/Bohr/e siesta: 6 -92231.2030 -92231.1751 -92231.1833 0.0198 -3.5097 Dipole moment in unit cell = 0.0000 0.0000 0.5678 D Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e siesta: 7 -92231.1977 -92231.1786 -92231.1868 0.0108 -3.5399 Dipole moment in unit cell = 0.0000 0.0000 0.6191 D Electric field for dipole correction = -0.000000 -0.000000 -0.000298 Ry/Bohr/e siesta: 8 -92231.1960 -92231.1809 -92231.1891 0.0100 -3.5390 Dipole moment in unit cell = 0.0000 0.0000 0.4958 D Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e siesta: 9 -92231.1948 -92231.1843 -92231.1925 0.0023 -3.5324 Dipole moment in unit cell = 0.0000 0.0000 0.4975 D Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e siesta: 10 -92231.1947 -92231.1849 -92231.1931 0.0021 -3.5325 Dipole moment in unit cell = 0.0000 0.0000 0.5062 D Electric field for dipole correction = -0.000000 -0.000000 -0.000244 Ry/Bohr/e siesta: 11 -92231.1946 -92231.1886 -92231.1968 0.0009 -3.5319 Dipole moment in unit cell = 0.0000 0.0000 0.5114 D Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e siesta: 12 -92231.1946 -92231.1915 -92231.1996 0.0003 -3.5309 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) = -92231.1916 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.589836 -4.629074 -1.157413 ---------------------------------------- Max 1.377207 Res 0.375628 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.842066 constrained Stress-tensor-Voigt (kbar): -19.63 -28.67 -14.86 -0.44 -0.72 1.20 (Free)E + p*V (eV/cell) -92191.2532 Target enthalpy (eV/cell) -92231.1998 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 11.235 0.469 0.215 1.978 1.982 1.969 1.982 1.970 0.008 0.003 0.001 0.002 0.009 0.236 0.181 0.231 2 11.219 0.474 0.208 1.979 1.980 1.973 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.234 0.176 0.221 3 11.366 0.594 0.178 1.977 1.978 1.978 1.976 1.966 0.008 0.005 0.004 0.008 0.007 0.208 0.225 0.254 4 11.200 0.490 0.188 1.979 1.976 1.977 1.985 1.975 0.007 0.005 0.002 0.002 0.008 0.233 0.156 0.215 5 11.251 0.460 0.227 1.977 1.977 1.972 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.237 0.193 0.235 6 11.248 0.519 0.202 1.971 1.981 1.976 1.974 1.976 0.007 0.005 0.003 0.004 0.009 0.244 0.159 0.216 13 11.214 0.374 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.218 15 11.235 0.406 0.220 1.979 1.976 1.975 1.982 1.973 0.003 0.007 0.007 0.005 0.006 0.222 0.239 0.234 17 11.214 0.386 0.218 1.982 1.974 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.241 0.241 0.214 19 11.219 0.427 0.195 1.981 1.976 1.977 1.983 1.974 0.005 0.007 0.007 0.005 0.007 0.227 0.231 0.218 21 11.216 0.374 0.225 1.984 1.973 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.244 0.242 0.217 23 11.216 0.376 0.283 1.985 1.977 1.959 1.972 1.978 0.002 0.008 0.006 0.006 0.005 0.216 0.209 0.232 25 11.182 0.358 0.231 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.004 0.006 0.235 0.226 0.219 26 11.211 0.386 0.216 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.231 27 11.205 0.383 0.220 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.226 28 11.220 0.402 0.209 1.983 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.234 0.231 0.229 29 11.208 0.395 0.214 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.235 0.225 0.225 30 11.213 0.380 0.224 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.234 37 11.198 0.383 0.214 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.224 39 11.233 0.436 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.005 0.225 0.234 0.229 41 11.199 0.392 0.208 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 43 11.207 0.381 0.222 1.981 1.976 1.975 1.979 1.976 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.230 45 11.186 0.370 0.219 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.222 47 11.195 0.369 0.226 1.981 1.975 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.228 49 11.164 0.323 0.245 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.180 0.351 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 0.225 51 11.173 0.334 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 0.225 52 11.172 0.336 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.227 0.226 53 11.166 0.327 0.243 1.980 1.975 1.976 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 54 11.177 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 61 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 63 11.160 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 0.228 0.229 67 11.159 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 0.230 0.230 69 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 71 11.147 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 0.243 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 0.244 0.219 78 11.193 0.338 0.235 1.981 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 0.482 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 11.210 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 0.168 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 -0.047 1.659 1.881 1.670 -0.081 -0.141 -0.077 0.007 0.006 0.006 0.006 0.005 8 6.781 1.885 -0.047 1.703 1.856 1.652 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.007 0.005 9 6.724 1.826 -0.024 1.751 1.734 1.681 -0.098 -0.090 -0.079 0.007 0.004 0.003 0.006 0.004 10 6.772 1.885 -0.047 1.697 1.841 1.665 -0.082 -0.128 -0.088 0.007 0.005 0.006 0.006 0.005 11 6.720 1.832 -0.027 1.768 1.721 1.673 -0.108 -0.091 -0.075 0.007 0.006 0.004 0.005 0.005 12 6.777 1.882 -0.045 1.707 1.844 1.649 -0.084 -0.134 -0.074 0.007 0.006 0.006 0.006 0.006 14 6.802 1.874 -0.049 1.736 1.716 1.797 -0.095 -0.097 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.809 1.869 -0.048 1.729 1.760 1.774 -0.097 -0.106 -0.105 0.008 0.006 0.005 0.008 0.006 18 6.779 1.875 -0.047 1.713 1.732 1.764 -0.089 -0.096 -0.107 0.008 0.006 0.005 0.008 0.007 20 6.788 1.875 -0.048 1.732 1.728 1.765 -0.094 -0.099 -0.105 0.008 0.006 0.005 0.007 0.007 22 6.805 1.875 -0.050 1.714 1.725 1.810 -0.091 -0.099 -0.114 0.008 0.006 0.006 0.008 0.006 24 6.753 1.886 -0.056 1.757 1.703 1.730 -0.104 -0.096 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.810 1.865 -0.046 1.766 1.745 1.759 -0.103 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 32 6.793 1.865 -0.044 1.767 1.706 1.773 -0.104 -0.099 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.805 1.863 -0.044 1.768 1.741 1.753 -0.103 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.794 1.864 -0.043 1.770 1.714 1.763 -0.104 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.767 1.740 1.763 -0.103 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.812 1.868 -0.047 1.778 1.707 1.778 -0.112 -0.087 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.826 1.860 -0.045 1.759 1.755 1.780 -0.103 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.798 1.860 -0.041 1.753 1.742 1.758 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.817 1.861 -0.044 1.756 1.751 1.773 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 44 6.811 1.862 -0.044 1.763 1.745 1.761 -0.101 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 46 6.825 1.859 -0.044 1.753 1.757 1.782 -0.101 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 48 6.810 1.859 -0.043 1.753 1.756 1.762 -0.101 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.824 1.858 -0.044 1.767 1.743 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.769 1.757 1.776 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.833 1.858 -0.045 1.770 1.759 1.776 -0.106 -0.106 -0.108 0.009 0.006 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.769 1.756 1.785 -0.106 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.767 1.760 1.781 -0.106 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 62 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.841 1.860 -0.048 1.766 1.776 1.775 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.843 1.859 -0.048 1.766 1.781 1.772 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.842 1.860 -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 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110 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 -0.052 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 1.721 1.817 -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 1.642 -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 1.875 1.642 -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 -0.038 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 1.874 1.644 -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 2.629 1.194 0.016 0.225 0.388 0.304 0.058 0.022 0.071 0.076 0.063 0.069 0.062 0.081 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 972 MB siesta: ============================== Begin CG move = 109 ============================== outcoor: Atomic coordinates (fractional): 1.00410164 0.66025297 0.37392489 1 1 Zn 0.50479286 0.66145969 0.37678917 1 2 Zn 1.01821671 0.32470940 0.39097260 1 3 Zn 0.48387050 0.32582860 0.37975236 1 4 Zn 1.00397187 0.99740141 0.37602688 1 5 Zn 0.52646986 0.99672964 0.37670644 1 6 Zn 0.68435836 0.66269379 0.38861653 2 7 O 0.18322472 0.66315949 0.38661547 2 8 O 0.67689088 0.30385585 0.38760254 2 9 O 0.20382998 0.32682444 0.38724138 2 10 O 0.71293471 1.02811971 0.39103932 2 11 O 0.18329663 0.99464982 0.38705950 2 12 O 0.23816923 0.15611420 0.35304342 1 13 Zn 0.43792231 0.15431960 0.34955725 2 14 O 0.73933364 0.82802468 0.35628337 1 15 Zn 0.92906190 0.83037655 0.34962722 2 16 O 0.23660627 0.82909362 0.35403592 1 17 Zn 0.43760600 0.83596988 0.35283394 2 18 O 0.73706540 0.49296252 0.35698111 1 19 Zn 0.93374777 0.48125059 0.35612953 2 20 O 0.23539926 0.49843860 0.35310655 1 21 Zn 0.43394758 0.49531559 0.35019172 2 22 O 0.73549683 0.16240083 0.33678954 1 23 Zn 0.92792063 0.17226915 0.35178611 2 24 O 0.48121957 0.16252084 0.28289748 1 25 Zn 0.99442116 0.82747337 0.28342877 1 26 Zn 0.49405482 0.82821523 0.28631499 1 27 Zn 0.99284022 0.49432402 0.28999948 1 28 Zn 0.49213843 0.49415118 0.28373813 1 29 Zn 0.99516102 0.16290731 0.28692498 1 30 Zn 0.18903117 0.16028289 0.28711650 2 31 O 0.68720543 0.82902933 0.29060035 2 32 O 0.18727845 0.82792686 0.28748021 2 33 O 0.68641837 0.49348295 0.29035317 2 34 O 0.18611126 0.49680551 0.28718030 2 35 O 0.67684063 0.16270665 0.27769323 2 36 O 0.24283634 0.99367675 0.25184612 1 37 Zn 0.43530797 0.99075088 0.25190665 2 38 O 0.73817792 0.66063711 0.25300629 1 39 Zn 0.93322511 0.65733040 0.25377657 2 40 O 0.24318264 0.66166667 0.25194548 1 41 Zn 0.43675469 0.66359837 0.25245759 2 42 O 0.74609407 0.33882063 0.25079462 1 43 Zn 0.94006671 0.33051262 0.25354244 2 44 O 0.23362665 0.32920853 0.25185550 1 45 Zn 0.42951860 0.33060894 0.25150815 2 46 O 0.74156651 0.98508691 0.25113037 1 47 Zn 0.93394782 0.99735246 0.25318750 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 0.79512988 0.19055372 0.41823968 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: 110 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 1.2201 D Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.3219 -92231.2425 -92231.2506 0.1552 -3.5365 Dipole moment in unit cell = -0.0000 -0.0000 -6.2353 D Electric field for dipole correction = 0.000000 0.000000 0.003005 Ry/Bohr/e siesta: 2 -92233.0726 -92230.9851 -92230.9931 0.5569 -3.8174 Dipole moment in unit cell = 0.0000 0.0000 0.5245 D Electric field for dipole correction = -0.000000 -0.000000 -0.000253 Ry/Bohr/e siesta: 3 -92231.2887 -92231.2464 -92231.2676 0.1113 -3.5184 Dipole moment in unit cell = 0.0000 0.0000 0.3569 D Electric field for dipole correction = -0.000000 -0.000000 -0.000172 Ry/Bohr/e siesta: 4 -92231.2862 -92231.2468 -92231.2549 0.0979 -3.5178 Dipole moment in unit cell = 0.0000 0.0000 0.7524 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 5 -92231.2793 -92231.2519 -92231.2601 0.0694 -3.5405 Dipole moment in unit cell = 0.0000 0.0000 0.5057 D Electric field for dipole correction = -0.000000 -0.000000 -0.000244 Ry/Bohr/e siesta: 6 -92231.2799 -92231.2513 -92231.2593 0.0229 -3.5550 Dipole moment in unit cell = 0.0000 0.0000 0.5134 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: 7 -92231.2762 -92231.2533 -92231.2614 0.0193 -3.5472 Dipole moment in unit cell = 0.0000 0.0000 0.4602 D Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e siesta: 8 -92231.2752 -92231.2582 -92231.2663 0.0098 -3.5232 Dipole moment in unit cell = 0.0000 0.0000 0.5844 D Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e siesta: 9 -92231.2733 -92231.2626 -92231.2707 0.0034 -3.5294 Dipole moment in unit cell = 0.0000 0.0000 0.5223 D Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e siesta: 10 -92231.2729 -92231.2641 -92231.2722 0.0025 -3.5286 Dipole moment in unit cell = 0.0000 0.0000 0.5230 D Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e siesta: 11 -92231.2727 -92231.2655 -92231.2737 0.0018 -3.5295 Dipole moment in unit cell = 0.0000 0.0000 0.5082 D Electric field for dipole correction = -0.000000 -0.000000 -0.000245 Ry/Bohr/e siesta: 12 -92231.2727 -92231.2676 -92231.2758 0.0012 -3.5295 Dipole moment in unit cell = 0.0000 0.0000 0.4985 D Electric field for dipole correction = -0.000000 -0.000000 -0.000240 Ry/Bohr/e siesta: 13 -92231.2728 -92231.2701 -92231.2782 0.0002 -3.5303 Dipole moment in unit cell = 0.0000 0.0000 0.4994 D Electric field for dipole correction = -0.000000 -0.000000 -0.000241 Ry/Bohr/e siesta: E_KS(eV) = -92231.2702 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.404710 -4.788127 -1.000883 ---------------------------------------- Max 1.375592 Res 0.359241 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.465987 constrained Stress-tensor-Voigt (kbar): -19.29 -28.80 -15.34 0.05 -0.38 1.26 (Free)E + p*V (eV/cell) -92191.1569 Target enthalpy (eV/cell) -92231.2783 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 0.469 0.214 1.978 1.982 1.969 1.982 1.970 0.008 0.003 0.001 0.002 0.009 0.236 0.181 0.231 2 11.216 0.470 0.209 1.979 1.980 1.973 1.981 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.175 0.222 3 11.349 0.570 0.186 1.977 1.978 1.977 1.975 1.966 0.008 0.005 0.004 0.008 0.007 0.210 0.224 0.253 4 11.200 0.494 0.186 1.979 1.976 1.977 1.985 1.975 0.007 0.005 0.002 0.002 0.008 0.233 0.155 0.214 5 11.248 0.461 0.225 1.977 1.978 1.972 1.975 1.969 0.009 0.005 0.003 0.005 0.009 0.237 0.189 0.235 6 11.245 0.517 0.202 1.972 1.981 1.975 1.975 1.975 0.007 0.004 0.003 0.004 0.009 0.242 0.161 0.216 13 11.215 0.373 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.219 15 11.233 0.402 0.220 1.980 1.976 1.975 1.982 1.973 0.003 0.007 0.007 0.005 0.006 0.224 0.239 0.233 17 11.216 0.385 0.219 1.982 1.974 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.214 19 11.219 0.427 0.196 1.981 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.007 0.226 0.232 0.218 21 11.215 0.372 0.226 1.984 1.973 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.244 0.242 0.217 23 11.209 0.366 0.284 1.985 1.977 1.959 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.218 0.210 0.232 25 11.181 0.357 0.231 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.235 0.226 0.219 26 11.212 0.388 0.216 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.239 0.225 0.231 27 11.208 0.387 0.218 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.227 0.226 28 11.214 0.396 0.211 1.983 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.234 0.231 0.228 29 11.206 0.391 0.216 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.225 30 11.214 0.383 0.222 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.233 37 11.198 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 39 11.230 0.433 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.005 0.225 0.233 0.229 41 11.199 0.391 0.209 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.200 0.377 0.222 1.981 1.976 1.975 1.980 1.976 0.005 0.006 0.006 0.005 0.006 0.225 0.233 0.229 45 11.188 0.375 0.217 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.221 47 11.195 0.370 0.225 1.981 1.975 1.975 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.225 0.233 0.228 49 11.165 0.324 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 0.224 50 11.179 0.350 0.232 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.225 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 0.225 52 11.172 0.335 0.239 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.228 0.225 53 11.168 0.327 0.243 1.980 1.975 1.976 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.224 54 11.177 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 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 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 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 0.243 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.883 -0.047 1.659 1.883 1.672 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.780 1.886 -0.047 1.704 1.853 1.652 -0.084 -0.138 -0.077 0.007 0.006 0.006 0.007 0.005 9 6.732 1.826 -0.025 1.757 1.735 1.689 -0.100 -0.091 -0.083 0.007 0.004 0.003 0.006 0.004 10 6.774 1.886 -0.047 1.700 1.843 1.661 -0.083 -0.128 -0.086 0.008 0.005 0.006 0.006 0.005 11 6.700 1.839 -0.027 1.741 1.716 1.665 -0.099 -0.089 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.776 1.884 -0.046 1.708 1.842 1.649 -0.084 -0.134 -0.074 0.007 0.006 0.006 0.007 0.006 14 6.804 1.874 -0.050 1.735 1.717 1.799 -0.095 -0.097 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.811 1.870 -0.049 1.727 1.761 1.777 -0.097 -0.106 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.785 1.875 -0.048 1.714 1.734 1.771 -0.089 -0.097 -0.108 0.008 0.006 0.005 0.008 0.007 20 6.785 1.874 -0.047 1.731 1.727 1.765 -0.094 -0.098 -0.105 0.008 0.006 0.005 0.007 0.007 22 6.807 1.875 -0.050 1.716 1.726 1.811 -0.092 -0.099 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.754 1.886 -0.055 1.753 1.704 1.731 -0.102 -0.096 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.810 1.865 -0.046 1.766 1.743 1.761 -0.103 -0.104 -0.105 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.044 1.768 1.709 1.772 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.802 1.863 -0.043 1.768 1.739 1.753 -0.103 -0.104 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.793 1.864 -0.043 1.767 1.714 1.765 -0.103 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.766 1.740 1.764 -0.103 -0.104 -0.105 0.007 0.006 0.006 0.008 0.006 36 6.819 1.866 -0.047 1.780 1.713 1.783 -0.112 -0.090 -0.110 0.008 0.007 0.007 0.008 0.006 38 6.828 1.860 -0.045 1.759 1.756 1.779 -0.103 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.801 1.860 -0.041 1.753 1.744 1.760 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.819 1.861 -0.045 1.757 1.753 1.772 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.812 1.862 -0.044 1.763 1.746 1.763 -0.102 -0.104 -0.106 0.007 0.006 0.006 0.008 0.006 46 6.824 1.859 -0.044 1.750 1.756 1.784 -0.100 -0.104 -0.110 0.008 0.007 0.006 0.008 0.006 48 6.811 1.859 -0.043 1.753 1.755 1.764 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.768 1.757 1.778 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.743 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.758 1.776 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.045 1.770 1.759 1.777 -0.106 -0.106 -0.108 0.009 0.007 0.007 0.008 0.006 59 6.837 1.858 -0.046 1.771 1.755 1.786 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.768 1.759 1.781 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.841 1.860 -0.048 1.766 1.776 1.775 -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 1.781 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 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 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.658 1.260 0.014 0.226 0.380 0.308 0.053 0.021 0.065 0.072 0.059 0.067 0.059 0.077 mulliken: Qtot = 867.000 cgvc: Finished line minimization 42. Mean atomic displacement = 0.0421 * Maximum dynamic memory allocated = 974 MB siesta: ============================== Begin CG move = 110 ============================== outcoor: Atomic coordinates (fractional): 1.00531728 0.66173830 0.37406181 1 1 Zn 0.50250777 0.66242516 0.37671904 1 2 Zn 1.01107461 0.32417163 0.39161186 1 3 Zn 0.48930834 0.32554302 0.37956814 1 4 Zn 1.00396720 0.99663970 0.37764148 1 5 Zn 0.52469987 0.99742444 0.37695337 1 6 Zn 0.68725707 0.66252099 0.38922381 2 7 O 0.18619959 0.66235708 0.38620051 2 8 O 0.68029940 0.30910763 0.38662073 2 9 O 0.20327882 0.32690330 0.38694173 2 10 O 0.71409043 1.02637278 0.39088168 2 11 O 0.18350368 0.99490466 0.38671605 2 12 O 0.23814858 0.15783789 0.35324400 1 13 Zn 0.43823358 0.15400613 0.35025814 2 14 O 0.74111931 0.82777718 0.35638923 1 15 Zn 0.93125014 0.82971639 0.34968109 2 16 O 0.23773226 0.82962573 0.35477946 1 17 Zn 0.43852443 0.83628696 0.35307262 2 18 O 0.73797680 0.49246496 0.35696151 1 19 Zn 0.93192783 0.48351624 0.35643176 2 20 O 0.23619997 0.49417877 0.35312404 1 21 Zn 0.43443915 0.49398973 0.35063937 2 22 O 0.73627818 0.16363148 0.33687354 1 23 Zn 0.92466781 0.16948195 0.35196269 2 24 O 0.48158936 0.16163375 0.28315201 1 25 Zn 0.99504997 0.82825165 0.28365086 1 26 Zn 0.49312724 0.82816845 0.28659582 1 27 Zn 0.99368600 0.49306479 0.28941134 1 28 Zn 0.49477267 0.49437055 0.28419456 1 29 Zn 0.99595604 0.16299404 0.28523578 1 30 Zn 0.18767702 0.16026634 0.28719542 2 31 O 0.68612919 0.82916405 0.29037213 2 32 O 0.18711136 0.82801830 0.28738075 2 33 O 0.68581845 0.49401061 0.29070592 2 34 O 0.18540571 0.49693199 0.28764484 2 35 O 0.67279679 0.16242849 0.27616306 2 36 O 0.24189070 0.99340150 0.25175487 1 37 Zn 0.43502917 0.99028364 0.25208142 2 38 O 0.73705544 0.66128704 0.25320168 1 39 Zn 0.93273162 0.65751813 0.25353471 2 40 O 0.24260137 0.66225176 0.25190195 1 41 Zn 0.43743649 0.66357768 0.25280902 2 42 O 0.74557492 0.33853455 0.25109559 1 43 Zn 0.93816875 0.32929565 0.25374303 2 44 O 0.23797834 0.32944875 0.25230541 1 45 Zn 0.42723616 0.33106252 0.25149608 2 46 O 0.74388579 0.98511767 0.25084383 1 47 Zn 0.93538924 0.99728544 0.25302124 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 0.79481778 0.18438331 0.41704039 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: 111 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 0.4332 D Electric field for dipole correction = -0.000000 -0.000000 -0.000209 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.2924 -92231.2459 -92231.2540 0.0765 -3.5188 Dipole moment in unit cell = 0.0000 0.0000 2.0782 D Electric field for dipole correction = -0.000000 -0.000000 -0.001002 Ry/Bohr/e siesta: 2 -92231.3962 -92231.1945 -92231.2026 0.1029 -3.6038 Dipole moment in unit cell = 0.0000 0.0000 1.1616 D Electric field for dipole correction = -0.000000 -0.000000 -0.000560 Ry/Bohr/e siesta: 3 -92231.2682 -92231.2452 -92231.2537 0.0234 -3.5445 Dipole moment in unit cell = 0.0000 0.0000 1.2070 D Electric field for dipole correction = -0.000000 -0.000000 -0.000582 Ry/Bohr/e siesta: 4 -92231.2705 -92231.2448 -92231.2529 0.0238 -3.5470 Dipole moment in unit cell = 0.0000 0.0000 0.4675 D Electric field for dipole correction = -0.000000 -0.000000 -0.000225 Ry/Bohr/e siesta: 5 -92231.2618 -92231.2362 -92231.2443 0.0242 -3.5157 Dipole moment in unit cell = 0.0000 0.0000 0.3602 D Electric field for dipole correction = -0.000000 -0.000000 -0.000174 Ry/Bohr/e siesta: 6 -92231.2597 -92231.2363 -92231.2445 0.0167 -3.5154 Dipole moment in unit cell = 0.0000 0.0000 0.5630 D Electric field for dipole correction = -0.000000 -0.000000 -0.000271 Ry/Bohr/e siesta: 7 -92231.2539 -92231.2360 -92231.2442 0.0071 -3.5295 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: 8 -92231.2526 -92231.2375 -92231.2457 0.0048 -3.5306 Dipole moment in unit cell = 0.0000 0.0000 0.5412 D Electric field for dipole correction = -0.000000 -0.000000 -0.000261 Ry/Bohr/e siesta: 9 -92231.2511 -92231.2416 -92231.2497 0.0022 -3.5248 Dipole moment in unit cell = 0.0000 0.0000 0.5534 D Electric field for dipole correction = -0.000000 -0.000000 -0.000267 Ry/Bohr/e siesta: 10 -92231.2510 -92231.2433 -92231.2514 0.0016 -3.5253 Dipole moment in unit cell = 0.0000 0.0000 0.5583 D Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e siesta: 11 -92231.2509 -92231.2460 -92231.2541 0.0008 -3.5249 Dipole moment in unit cell = 0.0000 0.0000 0.5551 D Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e siesta: 12 -92231.2509 -92231.2478 -92231.2559 0.0004 -3.5240 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: E_KS(eV) = -92231.2483 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.967696 -4.771065 -0.879578 ---------------------------------------- Max 1.375600 Res 0.378232 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.829649 constrained Stress-tensor-Voigt (kbar): -19.88 -29.32 -14.27 -0.03 -0.23 1.43 (Free)E + p*V (eV/cell) -92191.1083 Target enthalpy (eV/cell) -92231.2564 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 0.468 0.213 1.978 1.982 1.969 1.982 1.970 0.008 0.003 0.001 0.002 0.009 0.235 0.179 0.231 2 11.224 0.484 0.202 1.979 1.980 1.974 1.983 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.172 0.223 3 11.369 0.596 0.176 1.976 1.977 1.978 1.976 1.968 0.008 0.006 0.005 0.007 0.008 0.210 0.225 0.253 4 11.197 0.488 0.190 1.979 1.977 1.976 1.984 1.975 0.007 0.005 0.002 0.002 0.008 0.233 0.155 0.214 5 11.249 0.466 0.222 1.977 1.977 1.973 1.975 1.969 0.009 0.005 0.003 0.005 0.008 0.235 0.191 0.235 6 11.239 0.514 0.202 1.973 1.980 1.976 1.976 1.976 0.007 0.004 0.003 0.004 0.009 0.242 0.159 0.215 13 11.212 0.373 0.224 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.244 0.242 0.217 15 11.236 0.410 0.216 1.980 1.976 1.976 1.983 1.973 0.003 0.007 0.007 0.005 0.006 0.224 0.239 0.232 17 11.213 0.382 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 0.212 19 11.206 0.403 0.206 1.981 1.975 1.977 1.982 1.974 0.004 0.007 0.007 0.005 0.006 0.227 0.232 0.220 21 11.209 0.365 0.228 1.984 1.973 1.977 1.983 1.973 0.003 0.007 0.007 0.003 0.005 0.245 0.242 0.216 23 11.225 0.378 0.280 1.985 1.977 1.961 1.973 1.977 0.003 0.008 0.006 0.006 0.005 0.217 0.213 0.234 25 11.183 0.356 0.232 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.235 0.225 0.222 26 11.208 0.385 0.216 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.231 27 11.203 0.380 0.221 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.226 28 11.215 0.402 0.207 1.982 1.974 1.977 1.980 1.975 0.005 0.005 0.007 0.005 0.006 0.233 0.229 0.228 29 11.208 0.391 0.216 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.007 0.236 0.225 0.226 30 11.205 0.375 0.226 1.981 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.236 0.222 0.234 37 11.200 0.383 0.214 1.983 1.975 1.976 1.980 1.976 0.004 0.006 0.006 0.005 0.005 0.230 0.231 0.225 39 11.229 0.432 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.005 0.225 0.233 0.229 41 11.202 0.397 0.206 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 43 11.200 0.372 0.225 1.980 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.229 45 11.187 0.369 0.220 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.005 0.229 0.230 0.224 47 11.196 0.372 0.225 1.980 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.227 49 11.165 0.326 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.179 0.349 0.232 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 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 0.235 0.228 0.225 52 11.175 0.339 0.237 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.226 53 11.168 0.329 0.242 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 54 11.175 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 0.227 0.226 61 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 0.229 0.227 0.229 63 11.160 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 0.228 0.229 67 11.158 0.310 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 69 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 0.229 0.227 0.229 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 0.219 76 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 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 0.244 0.219 78 11.193 0.338 0.235 1.981 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 0.482 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.768 1.886 -0.046 1.653 1.877 1.669 -0.078 -0.141 -0.081 0.007 0.006 0.006 0.006 0.005 8 6.780 1.885 -0.047 1.700 1.861 1.650 -0.083 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.734 1.827 -0.026 1.750 1.739 1.689 -0.099 -0.091 -0.081 0.008 0.005 0.004 0.006 0.004 10 6.771 1.884 -0.046 1.693 1.844 1.665 -0.079 -0.129 -0.091 0.007 0.005 0.006 0.005 0.005 11 6.707 1.835 -0.026 1.745 1.719 1.672 -0.102 -0.089 -0.074 0.007 0.006 0.004 0.005 0.005 12 6.782 1.880 -0.045 1.710 1.850 1.649 -0.085 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.803 1.874 -0.050 1.734 1.717 1.798 -0.094 -0.097 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.815 1.870 -0.050 1.733 1.757 1.780 -0.098 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.793 1.876 -0.049 1.714 1.736 1.778 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.786 1.872 -0.046 1.732 1.729 1.764 -0.095 -0.100 -0.104 0.008 0.006 0.005 0.007 0.006 22 6.806 1.875 -0.050 1.713 1.728 1.810 -0.091 -0.099 -0.114 0.009 0.006 0.006 0.008 0.006 24 6.748 1.885 -0.055 1.755 1.707 1.721 -0.103 -0.097 -0.097 0.006 0.006 0.007 0.007 0.006 31 6.809 1.865 -0.045 1.769 1.746 1.755 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.793 1.864 -0.043 1.767 1.710 1.770 -0.104 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.802 1.863 -0.044 1.765 1.742 1.751 -0.102 -0.105 -0.101 0.007 0.006 0.006 0.008 0.006 34 6.798 1.864 -0.043 1.770 1.722 1.761 -0.105 -0.102 -0.102 0.007 0.006 0.006 0.008 0.005 35 6.809 1.863 -0.045 1.769 1.743 1.758 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.809 1.866 -0.046 1.777 1.716 1.771 -0.110 -0.094 -0.106 0.008 0.007 0.006 0.008 0.006 38 6.826 1.860 -0.045 1.758 1.753 1.781 -0.103 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.797 1.859 -0.041 1.751 1.743 1.758 -0.100 -0.102 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.816 1.861 -0.044 1.755 1.750 1.772 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.817 1.861 -0.044 1.761 1.753 1.764 -0.101 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 46 6.825 1.859 -0.045 1.759 1.760 1.773 -0.104 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 48 6.819 1.860 -0.044 1.755 1.761 1.766 -0.101 -0.107 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.769 1.757 1.777 -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 1.759 1.776 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.833 1.858 -0.045 1.767 1.757 1.781 -0.105 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.768 1.761 1.780 -0.106 -0.107 -0.109 0.009 0.007 0.006 0.008 0.006 62 6.843 1.859 -0.048 1.767 1.780 1.774 -0.105 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.841 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 66 6.842 1.860 -0.048 1.766 1.781 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.655 1.226 0.014 0.226 0.385 0.301 0.059 0.028 0.070 0.075 0.062 0.067 0.061 0.080 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 975 MB siesta: ============================== Begin CG move = 111 ============================== outcoor: Atomic coordinates (fractional): 1.00469775 0.66098133 0.37399203 1 1 Zn 0.50367232 0.66193312 0.37675478 1 2 Zn 1.01471444 0.32444570 0.39128607 1 3 Zn 0.48653705 0.32568856 0.37966203 1 4 Zn 1.00396958 0.99702789 0.37681863 1 5 Zn 0.52560191 0.99707035 0.37682752 1 6 Zn 0.68577980 0.66260906 0.38891432 2 7 O 0.18468350 0.66276601 0.38641199 2 8 O 0.67856231 0.30643116 0.38712109 2 9 O 0.20355971 0.32686311 0.38709444 2 10 O 0.71350144 1.02726307 0.39096202 2 11 O 0.18339816 0.99477478 0.38689108 2 12 O 0.23815910 0.15695944 0.35314178 1 13 Zn 0.43807495 0.15416588 0.34990095 2 14 O 0.74020928 0.82790331 0.35633528 1 15 Zn 0.93013494 0.83005283 0.34965363 2 16 O 0.23715842 0.82935455 0.35440053 1 17 Zn 0.43805637 0.83612537 0.35295098 2 18 O 0.73751232 0.49271853 0.35697150 1 19 Zn 0.93285533 0.48236159 0.35627774 2 20 O 0.23579190 0.49634971 0.35311513 1 21 Zn 0.43418863 0.49466543 0.35041124 2 22 O 0.73587998 0.16300430 0.33683073 1 23 Zn 0.92632555 0.17090240 0.35187270 2 24 O 0.48140091 0.16208584 0.28302229 1 25 Zn 0.99472951 0.82785501 0.28353768 1 26 Zn 0.49359997 0.82819229 0.28645270 1 27 Zn 0.99325496 0.49370653 0.28971107 1 28 Zn 0.49343018 0.49425875 0.28396195 1 29 Zn 0.99555087 0.16294984 0.28609665 1 30 Zn 0.18836714 0.16027477 0.28715520 2 31 O 0.68667768 0.82909539 0.29048844 2 32 O 0.18719651 0.82797170 0.28743144 2 33 O 0.68612419 0.49374170 0.29052614 2 34 O 0.18576528 0.49686753 0.28740810 2 35 O 0.67485766 0.16257025 0.27694288 2 36 O 0.24237263 0.99354177 0.25180137 1 37 Zn 0.43517125 0.99052176 0.25199235 2 38 O 0.73762749 0.66095581 0.25310211 1 39 Zn 0.93298312 0.65742246 0.25365797 2 40 O 0.24289760 0.66195358 0.25192413 1 41 Zn 0.43708902 0.66358822 0.25262992 2 42 O 0.74583950 0.33868034 0.25094220 1 43 Zn 0.93913601 0.32991586 0.25364080 2 44 O 0.23576059 0.32932633 0.25207612 1 45 Zn 0.42839936 0.33083136 0.25150223 2 46 O 0.74270381 0.98510199 0.25098986 1 47 Zn 0.93465465 0.99731960 0.25310597 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 0.79497684 0.18752794 0.41765159 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: 112 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 0.8042 D Electric field for dipole correction = -0.000000 -0.000000 -0.000388 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.3523 -92231.3060 -92231.3142 0.0439 -3.5376 Dipole moment in unit cell = -0.0000 -0.0000 -2.4120 D Electric field for dipole correction = 0.000000 0.000000 0.001163 Ry/Bohr/e siesta: 2 -92231.7117 -92231.2868 -92231.2949 0.1061 -3.6547 Dipole moment in unit cell = 0.0000 0.0000 0.3118 D Electric field for dipole correction = -0.000000 -0.000000 -0.000150 Ry/Bohr/e siesta: 3 -92231.3454 -92231.3125 -92231.3211 0.0265 -3.5223 Dipole moment in unit cell = 0.0000 0.0000 0.3179 D Electric field for dipole correction = -0.000000 -0.000000 -0.000153 Ry/Bohr/e siesta: 4 -92231.3451 -92231.3128 -92231.3210 0.0262 -3.5225 Dipole moment in unit cell = 0.0000 0.0000 0.5020 D Electric field for dipole correction = -0.000000 -0.000000 -0.000242 Ry/Bohr/e siesta: 5 -92231.3435 -92231.3279 -92231.3361 0.0213 -3.5331 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: 6 -92231.3430 -92231.3299 -92231.3380 0.0088 -3.5392 Dipole moment in unit cell = 0.0000 0.0000 0.5137 D Electric field for dipole correction = -0.000000 -0.000000 -0.000248 Ry/Bohr/e siesta: 7 -92231.3400 -92231.3329 -92231.3410 0.0034 -3.5230 Dipole moment in unit cell = 0.0000 0.0000 0.5401 D Electric field for dipole correction = -0.000000 -0.000000 -0.000260 Ry/Bohr/e siesta: 8 -92231.3397 -92231.3331 -92231.3412 0.0033 -3.5239 Dipole moment in unit cell = 0.0000 0.0000 0.5364 D Electric field for dipole correction = -0.000000 -0.000000 -0.000259 Ry/Bohr/e siesta: 9 -92231.3391 -92231.3358 -92231.3439 0.0011 -3.5264 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: 10 -92231.3391 -92231.3358 -92231.3439 0.0010 -3.5266 Dipole moment in unit cell = 0.0000 0.0000 0.5277 D Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e siesta: 11 -92231.3391 -92231.3372 -92231.3453 0.0005 -3.5266 Dipole moment in unit cell = 0.0000 0.0000 0.5208 D Electric field for dipole correction = -0.000000 -0.000000 -0.000251 Ry/Bohr/e siesta: E_KS(eV) = -92231.3377 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.109041 -4.812870 -0.894848 ---------------------------------------- Max 1.375912 Res 0.355205 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.405084 constrained Stress-tensor-Voigt (kbar): -19.50 -29.04 -14.74 0.02 -0.34 1.35 (Free)E + p*V (eV/cell) -92191.3253 Target enthalpy (eV/cell) -92231.3458 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 0.468 0.213 1.978 1.982 1.969 1.982 1.970 0.008 0.003 0.001 0.002 0.009 0.236 0.180 0.231 2 11.220 0.477 0.206 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.222 3 11.359 0.583 0.181 1.977 1.978 1.978 1.976 1.967 0.008 0.006 0.005 0.007 0.008 0.210 0.224 0.253 4 11.198 0.491 0.188 1.979 1.976 1.977 1.985 1.975 0.007 0.005 0.002 0.002 0.008 0.233 0.155 0.214 5 11.248 0.463 0.223 1.977 1.977 1.972 1.975 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.190 0.235 6 11.242 0.515 0.202 1.973 1.981 1.976 1.975 1.976 0.007 0.004 0.003 0.004 0.009 0.242 0.160 0.216 13 11.214 0.373 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.218 15 11.234 0.406 0.218 1.980 1.976 1.976 1.982 1.973 0.003 0.007 0.007 0.005 0.006 0.224 0.239 0.233 17 11.215 0.383 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.213 19 11.213 0.415 0.201 1.981 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.227 0.232 0.219 21 11.212 0.369 0.227 1.984 1.973 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.244 0.242 0.217 23 11.217 0.373 0.281 1.985 1.977 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.218 0.211 0.233 25 11.182 0.357 0.231 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.235 0.225 0.220 26 11.210 0.386 0.216 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.225 0.231 27 11.206 0.384 0.220 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.226 28 11.215 0.399 0.209 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.230 0.228 29 11.207 0.391 0.216 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.236 0.225 0.226 30 11.210 0.380 0.224 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.234 37 11.199 0.383 0.214 1.983 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.225 39 11.230 0.433 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.005 0.225 0.233 0.229 41 11.201 0.394 0.207 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 43 11.200 0.374 0.224 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.233 0.229 45 11.188 0.372 0.218 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.195 0.371 0.225 1.981 1.976 1.975 1.980 1.975 0.005 0.006 0.006 0.005 0.006 0.225 0.234 0.227 49 11.165 0.325 0.244 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.179 0.349 0.232 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.225 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 0.225 52 11.173 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.232 0.227 0.226 53 11.168 0.328 0.243 1.980 1.975 1.976 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 54 11.176 0.339 0.237 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 61 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 0.227 0.229 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 0.228 0.229 67 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 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 0.243 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 0.244 0.219 78 11.193 0.338 0.235 1.981 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 0.482 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.774 1.885 -0.046 1.656 1.880 1.671 -0.079 -0.141 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.780 1.885 -0.047 1.702 1.857 1.651 -0.083 -0.139 -0.077 0.007 0.006 0.006 0.006 0.005 9 6.733 1.827 -0.026 1.754 1.737 1.689 -0.100 -0.091 -0.082 0.007 0.005 0.004 0.006 0.004 10 6.772 1.885 -0.047 1.696 1.844 1.663 -0.081 -0.129 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.703 1.837 -0.026 1.743 1.717 1.668 -0.100 -0.089 -0.073 0.007 0.006 0.004 0.005 0.005 12 6.779 1.882 -0.045 1.709 1.846 1.649 -0.084 -0.134 -0.074 0.007 0.006 0.006 0.006 0.006 14 6.803 1.874 -0.050 1.734 1.717 1.798 -0.095 -0.097 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.813 1.870 -0.049 1.730 1.759 1.779 -0.097 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.789 1.876 -0.049 1.714 1.735 1.775 -0.089 -0.098 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.785 1.873 -0.047 1.732 1.728 1.764 -0.095 -0.099 -0.105 0.008 0.006 0.005 0.007 0.006 22 6.807 1.875 -0.050 1.714 1.727 1.811 -0.091 -0.099 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.751 1.885 -0.055 1.754 1.705 1.726 -0.103 -0.096 -0.099 0.007 0.006 0.007 0.007 0.006 31 6.810 1.865 -0.046 1.767 1.744 1.758 -0.104 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 32 6.794 1.864 -0.043 1.768 1.710 1.771 -0.104 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.802 1.863 -0.043 1.766 1.740 1.752 -0.103 -0.105 -0.102 0.007 0.006 0.006 0.008 0.006 34 6.795 1.864 -0.043 1.769 1.718 1.763 -0.104 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.814 1.866 -0.047 1.779 1.715 1.777 -0.111 -0.092 -0.108 0.008 0.007 0.006 0.008 0.006 38 6.827 1.860 -0.045 1.759 1.755 1.780 -0.103 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.799 1.860 -0.041 1.752 1.743 1.759 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.817 1.861 -0.044 1.756 1.751 1.772 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.814 1.862 -0.044 1.762 1.749 1.764 -0.102 -0.105 -0.106 0.007 0.006 0.006 0.008 0.006 46 6.824 1.859 -0.044 1.755 1.758 1.779 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.815 1.859 -0.043 1.754 1.758 1.765 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.106 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.045 1.770 1.759 1.777 -0.106 -0.106 -0.108 0.009 0.007 0.007 0.008 0.006 59 6.835 1.858 -0.045 1.769 1.756 1.783 -0.106 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.768 1.760 1.781 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.841 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 66 6.842 1.859 -0.048 1.766 1.781 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 68 6.843 1.860 -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 1.767 1.779 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 1.765 1.779 1.775 -0.105 -0.111 -0.110 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.657 1.244 0.014 0.226 0.383 0.304 0.056 0.024 0.067 0.073 0.061 0.067 0.060 0.078 mulliken: Qtot = 867.000 cgvc: Finished line minimization 43. Mean atomic displacement = 0.0206 * Maximum dynamic memory allocated = 977 MB siesta: ============================== Begin CG move = 112 ============================== outcoor: Atomic coordinates (fractional): 1.00610334 0.66133444 0.37412996 1 1 Zn 0.50504661 0.66219489 0.37690955 1 2 Zn 1.01338048 0.32435170 0.39106377 1 3 Zn 0.48735850 0.32601392 0.37958429 1 4 Zn 1.00385608 0.99640210 0.37740359 1 5 Zn 0.52446960 0.99698865 0.37713803 1 6 Zn 0.68605258 0.66240081 0.38902474 2 7 O 0.18648378 0.66165782 0.38607839 2 8 O 0.68176732 0.30898734 0.38682174 2 9 O 0.20048596 0.32637761 0.38705273 2 10 O 0.71222426 1.02506586 0.39076877 2 11 O 0.18390470 0.99513472 0.38678780 2 12 O 0.23792030 0.15853419 0.35310420 1 13 Zn 0.43800517 0.15460967 0.35026251 2 14 O 0.74198554 0.82712806 0.35619880 1 15 Zn 0.93172399 0.83015005 0.34971930 2 16 O 0.23771803 0.82938584 0.35498863 1 17 Zn 0.43832796 0.83596734 0.35311706 2 18 O 0.73769392 0.49378507 0.35688753 1 19 Zn 0.93268273 0.48384677 0.35614368 2 20 O 0.23595167 0.49422727 0.35309239 1 21 Zn 0.43483913 0.49394787 0.35070820 2 22 O 0.73466134 0.16325407 0.33612717 1 23 Zn 0.92496439 0.16883310 0.35186713 2 24 O 0.48166856 0.16181084 0.28302303 1 25 Zn 0.99469935 0.82767802 0.28359302 1 26 Zn 0.49327130 0.82845026 0.28658422 1 27 Zn 0.99358190 0.49368767 0.28939909 1 28 Zn 0.49461050 0.49416961 0.28418337 1 29 Zn 0.99552197 0.16248620 0.28581604 1 30 Zn 0.18763797 0.16028597 0.28720334 2 31 O 0.68617048 0.82970697 0.29041115 2 32 O 0.18739253 0.82810608 0.28749128 2 33 O 0.68649207 0.49388891 0.29051068 2 34 O 0.18542239 0.49688109 0.28751673 2 35 O 0.67425797 0.16235762 0.27704529 2 36 O 0.24213847 0.99361026 0.25183240 1 37 Zn 0.43451361 0.99050796 0.25208856 2 38 O 0.73677998 0.66148717 0.25322826 1 39 Zn 0.93256930 0.65776379 0.25349386 2 40 O 0.24301629 0.66186398 0.25197575 1 41 Zn 0.43721545 0.66286954 0.25284456 2 42 O 0.74487963 0.33794984 0.25111188 1 43 Zn 0.93709994 0.32968366 0.25355132 2 44 O 0.23538731 0.32947034 0.25212279 1 45 Zn 0.42860258 0.33121675 0.25173044 2 46 O 0.74411000 0.98550509 0.25090564 1 47 Zn 0.93540332 0.99694309 0.25285886 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 0.79445720 0.18630871 0.41727682 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: 113 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 0.2668 D Electric field for dipole correction = -0.000000 -0.000000 -0.000129 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4003 -92231.4654 -92231.4735 0.0244 -3.5102 Dipole moment in unit cell = 0.0000 0.0000 4.1131 D Electric field for dipole correction = -0.000000 -0.000000 -0.001982 Ry/Bohr/e siesta: 2 -92231.8084 -92231.3016 -92231.3098 0.0829 -3.8306 Dipole moment in unit cell = 0.0000 0.0000 0.9144 D Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e siesta: 3 -92231.3936 -92231.4495 -92231.4617 0.0200 -3.5320 Dipole moment in unit cell = 0.0000 0.0000 0.8801 D Electric field for dipole correction = -0.000000 -0.000000 -0.000424 Ry/Bohr/e siesta: 4 -92231.3929 -92231.4502 -92231.4582 0.0201 -3.5303 Dipole moment in unit cell = 0.0000 0.0000 0.8997 D Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e siesta: 5 -92231.3919 -92231.4158 -92231.4238 0.0102 -3.5338 Dipole moment in unit cell = 0.0000 0.0000 0.5194 D Electric field for dipole correction = -0.000000 -0.000000 -0.000250 Ry/Bohr/e siesta: 6 -92231.3893 -92231.4007 -92231.4088 0.0114 -3.5187 Dipole moment in unit cell = 0.0000 0.0000 0.5345 D Electric field for dipole correction = -0.000000 -0.000000 -0.000258 Ry/Bohr/e siesta: 7 -92231.3884 -92231.3943 -92231.4024 0.0085 -3.5195 Dipole moment in unit cell = 0.0000 0.0000 0.5613 D Electric field for dipole correction = -0.000000 -0.000000 -0.000271 Ry/Bohr/e siesta: 8 -92231.3870 -92231.3856 -92231.3937 0.0030 -3.5208 Dipole moment in unit cell = 0.0000 0.0000 0.5567 D Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e siesta: 9 -92231.3864 -92231.3845 -92231.3926 0.0019 -3.5200 Dipole moment in unit cell = 0.0000 0.0000 0.5561 D Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e siesta: 10 -92231.3864 -92231.3845 -92231.3926 0.0019 -3.5200 Dipole moment in unit cell = 0.0000 0.0000 0.5564 D Electric field for dipole correction = -0.000000 -0.000000 -0.000268 Ry/Bohr/e siesta: 11 -92231.3865 -92231.3853 -92231.3934 0.0003 -3.5196 Dipole moment in unit cell = 0.0000 0.0000 0.5573 D Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e siesta: E_KS(eV) = -92231.3854 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.356081 -4.488702 -1.072074 ---------------------------------------- Max 1.375079 Res 0.353002 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.262318 constrained Stress-tensor-Voigt (kbar): -20.24 -29.19 -14.78 0.04 -0.35 1.27 (Free)E + p*V (eV/cell) -92190.7818 Target enthalpy (eV/cell) -92231.3935 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 0.468 0.213 1.978 1.982 1.969 1.982 1.970 0.008 0.003 0.001 0.002 0.009 0.236 0.180 0.231 2 11.219 0.475 0.207 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.222 3 11.356 0.580 0.182 1.977 1.978 1.978 1.976 1.967 0.008 0.005 0.004 0.007 0.007 0.211 0.224 0.252 4 11.202 0.494 0.189 1.979 1.976 1.977 1.985 1.975 0.007 0.005 0.002 0.002 0.008 0.234 0.155 0.214 5 11.248 0.465 0.222 1.977 1.977 1.973 1.975 1.969 0.009 0.005 0.003 0.005 0.009 0.235 0.190 0.235 6 11.237 0.511 0.202 1.973 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.241 0.160 0.216 13 11.211 0.371 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.243 0.241 0.217 15 11.232 0.408 0.215 1.980 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.231 17 11.213 0.382 0.221 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.242 0.242 0.213 19 11.207 0.404 0.205 1.981 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.227 0.232 0.219 21 11.208 0.365 0.228 1.984 1.973 1.977 1.983 1.973 0.002 0.007 0.007 0.003 0.005 0.244 0.242 0.216 23 11.216 0.375 0.281 1.985 1.977 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.218 0.209 0.233 25 11.183 0.357 0.232 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.236 0.225 0.220 26 11.209 0.385 0.216 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.231 27 11.206 0.385 0.219 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.226 28 11.216 0.402 0.207 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.230 0.228 29 11.207 0.389 0.218 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.225 0.226 30 11.211 0.382 0.223 1.981 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.234 37 11.198 0.382 0.214 1.983 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.224 39 11.229 0.432 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.229 41 11.202 0.397 0.206 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 43 11.195 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.233 0.229 45 11.191 0.376 0.217 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.195 0.370 0.226 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.227 49 11.166 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.178 0.349 0.232 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 51 11.175 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.174 0.339 0.237 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 11.170 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 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 0.227 0.226 61 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 0.227 0.229 63 11.160 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 0.228 0.229 67 11.158 0.310 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 69 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 71 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 0.481 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.776 1.885 -0.047 1.662 1.876 1.670 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.782 1.884 -0.047 1.700 1.863 1.652 -0.083 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.732 1.826 -0.025 1.748 1.736 1.692 -0.099 -0.091 -0.083 0.007 0.005 0.004 0.006 0.004 10 6.778 1.883 -0.046 1.700 1.843 1.669 -0.081 -0.129 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.700 1.836 -0.025 1.738 1.720 1.665 -0.098 -0.089 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.780 1.880 -0.045 1.707 1.851 1.649 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.802 1.874 -0.050 1.733 1.717 1.798 -0.094 -0.097 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.816 1.870 -0.050 1.734 1.758 1.780 -0.098 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.792 1.875 -0.049 1.715 1.735 1.778 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.786 1.873 -0.046 1.731 1.728 1.766 -0.094 -0.099 -0.104 0.008 0.006 0.005 0.007 0.006 22 6.806 1.875 -0.050 1.713 1.727 1.810 -0.091 -0.099 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.748 1.885 -0.054 1.754 1.703 1.725 -0.103 -0.096 -0.099 0.006 0.006 0.007 0.007 0.006 31 6.810 1.865 -0.046 1.769 1.745 1.756 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.794 1.864 -0.043 1.768 1.712 1.769 -0.104 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.800 1.863 -0.043 1.764 1.741 1.751 -0.102 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.043 1.768 1.721 1.764 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.811 1.864 -0.045 1.768 1.743 1.760 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.821 1.867 -0.048 1.784 1.716 1.779 -0.113 -0.091 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.827 1.860 -0.045 1.758 1.755 1.780 -0.103 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.799 1.859 -0.041 1.752 1.743 1.759 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.816 1.861 -0.044 1.756 1.750 1.771 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.814 1.861 -0.044 1.762 1.751 1.761 -0.102 -0.105 -0.105 0.007 0.006 0.006 0.008 0.006 46 6.822 1.859 -0.044 1.754 1.756 1.777 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.818 1.860 -0.044 1.757 1.760 1.765 -0.102 -0.107 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.834 1.858 -0.045 1.770 1.759 1.777 -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 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.107 -0.109 0.009 0.007 0.006 0.008 0.006 62 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 64 6.841 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 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.660 1.239 0.014 0.226 0.390 0.302 0.057 0.023 0.066 0.073 0.062 0.068 0.060 0.079 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 977 MB siesta: ============================== Begin CG move = 113 ============================== outcoor: Atomic coordinates (fractional): 1.00835228 0.66189941 0.37435065 1 1 Zn 0.50724546 0.66261370 0.37715719 1 2 Zn 1.01124615 0.32420129 0.39070809 1 3 Zn 0.48867282 0.32653449 0.37945992 1 4 Zn 1.00367448 0.99540084 0.37833953 1 5 Zn 0.52265791 0.99685793 0.37763484 1 6 Zn 0.68648902 0.66206760 0.38920141 2 7 O 0.18936421 0.65988471 0.38554463 2 8 O 0.68689535 0.31307723 0.38634278 2 9 O 0.19556798 0.32560080 0.38698599 2 10 O 0.71018078 1.02155032 0.39045957 2 11 O 0.18471517 0.99571063 0.38662255 2 12 O 0.23753821 0.16105380 0.35304409 1 13 Zn 0.43789352 0.15531973 0.35084100 2 14 O 0.74482756 0.82588765 0.35598043 1 15 Zn 0.93426647 0.83030560 0.34982438 2 16 O 0.23861341 0.82943590 0.35592959 1 17 Zn 0.43876251 0.83571450 0.35338278 2 18 O 0.73798447 0.49549154 0.35675317 1 19 Zn 0.93240657 0.48622306 0.35592920 2 20 O 0.23620729 0.49083136 0.35305602 1 21 Zn 0.43587993 0.49279977 0.35118334 2 22 O 0.73271151 0.16365370 0.33500148 1 23 Zn 0.92278653 0.16552224 0.35185821 2 24 O 0.48209681 0.16137083 0.28302422 1 25 Zn 0.99465108 0.82739484 0.28368156 1 26 Zn 0.49274545 0.82886302 0.28679464 1 27 Zn 0.99410501 0.49365748 0.28889991 1 28 Zn 0.49649901 0.49402697 0.28453764 1 29 Zn 0.99547573 0.16174439 0.28536707 1 30 Zn 0.18647131 0.16030388 0.28728038 2 31 O 0.68535898 0.83068549 0.29028749 2 32 O 0.18770615 0.82832107 0.28758702 2 33 O 0.68708069 0.49412445 0.29048593 2 34 O 0.18487377 0.49690279 0.28769055 2 35 O 0.67329847 0.16201741 0.27720914 2 36 O 0.24176381 0.99371984 0.25188205 1 37 Zn 0.43346137 0.99048588 0.25224249 2 38 O 0.73542396 0.66233735 0.25343010 1 39 Zn 0.93190718 0.65830992 0.25323129 2 40 O 0.24320620 0.66172063 0.25205832 1 41 Zn 0.43741773 0.66171964 0.25318797 2 42 O 0.74334385 0.33678103 0.25138335 1 43 Zn 0.93384224 0.32931215 0.25340815 2 44 O 0.23479007 0.32970077 0.25219747 1 45 Zn 0.42892773 0.33183337 0.25209556 2 46 O 0.74635989 0.98615003 0.25077088 1 47 Zn 0.93660120 0.99634068 0.25246348 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 0.79362577 0.18435794 0.41667719 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: 114 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 0.3431 D Electric field for dipole correction = -0.000000 -0.000000 -0.000165 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.2991 -92231.4281 -92231.4361 0.0333 -3.5005 Dipole moment in unit cell = 0.0000 0.0000 3.8309 D Electric field for dipole correction = -0.000000 -0.000000 -0.001846 Ry/Bohr/e siesta: 2 -92231.6672 -92231.1819 -92231.1900 0.0710 -3.7881 Dipole moment in unit cell = 0.0000 0.0000 1.1937 D Electric field for dipole correction = -0.000000 -0.000000 -0.000575 Ry/Bohr/e siesta: 3 -92231.2893 -92231.3850 -92231.3958 0.0236 -3.5340 Dipole moment in unit cell = 0.0000 0.0000 1.2871 D Electric field for dipole correction = -0.000000 -0.000000 -0.000620 Ry/Bohr/e siesta: 4 -92231.2931 -92231.3812 -92231.3891 0.0241 -3.5397 Dipole moment in unit cell = 0.0000 0.0000 0.9089 D Electric field for dipole correction = -0.000000 -0.000000 -0.000438 Ry/Bohr/e siesta: 5 -92231.2823 -92231.3107 -92231.3186 0.0155 -3.5248 Dipole moment in unit cell = 0.0000 0.0000 0.5059 D Electric field for dipole correction = -0.000000 -0.000000 -0.000244 Ry/Bohr/e siesta: 6 -92231.2797 -92231.2978 -92231.3058 0.0222 -3.5097 Dipole moment in unit cell = 0.0000 0.0000 0.5655 D Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e siesta: 7 -92231.2773 -92231.2851 -92231.2933 0.0163 -3.5112 Dipole moment in unit cell = 0.0000 0.0000 0.6075 D Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e siesta: 8 -92231.2737 -92231.2680 -92231.2761 0.0053 -3.5109 Dipole moment in unit cell = 0.0000 0.0000 0.5876 D Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e siesta: 9 -92231.2723 -92231.2671 -92231.2752 0.0026 -3.5109 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: 10 -92231.2722 -92231.2670 -92231.2750 0.0029 -3.5112 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: 11 -92231.2721 -92231.2690 -92231.2771 0.0005 -3.5100 Dipole moment in unit cell = 0.0000 0.0000 0.5955 D Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e siesta: 12 -92231.2721 -92231.2691 -92231.2772 0.0005 -3.5101 Dipole moment in unit cell = 0.0000 0.0000 0.5944 D Electric field for dipole correction = -0.000000 -0.000000 -0.000286 Ry/Bohr/e siesta: 13 -92231.2721 -92231.2703 -92231.2783 0.0003 -3.5106 Dipole moment in unit cell = 0.0000 0.0000 0.5962 D Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e siesta: E_KS(eV) = -92231.2706 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.019274 -4.580918 -0.803762 ---------------------------------------- Max 1.376304 Res 0.382427 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 1.197323 constrained Stress-tensor-Voigt (kbar): -21.45 -29.42 -14.91 0.11 -0.36 1.10 (Free)E + p*V (eV/cell) -92189.6677 Target enthalpy (eV/cell) -92231.2786 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 0.467 0.213 1.978 1.982 1.970 1.982 1.970 0.007 0.003 0.001 0.002 0.008 0.236 0.180 0.231 2 11.217 0.472 0.208 1.979 1.981 1.972 1.982 1.971 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.222 3 11.352 0.576 0.184 1.976 1.978 1.977 1.976 1.966 0.008 0.006 0.004 0.007 0.007 0.212 0.224 0.250 4 11.208 0.499 0.190 1.979 1.975 1.977 1.985 1.974 0.007 0.005 0.002 0.002 0.009 0.234 0.154 0.215 5 11.249 0.468 0.220 1.977 1.976 1.973 1.975 1.969 0.009 0.005 0.003 0.005 0.008 0.234 0.191 0.236 6 11.229 0.505 0.202 1.974 1.980 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.239 0.161 0.216 13 11.208 0.369 0.226 1.983 1.973 1.977 1.981 1.973 0.003 0.006 0.007 0.004 0.005 0.242 0.242 0.217 15 11.230 0.410 0.212 1.981 1.976 1.977 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.237 0.229 17 11.210 0.381 0.222 1.981 1.974 1.978 1.983 1.972 0.004 0.006 0.007 0.003 0.006 0.241 0.241 0.212 19 11.197 0.387 0.213 1.981 1.974 1.977 1.983 1.973 0.004 0.007 0.007 0.005 0.006 0.227 0.233 0.220 21 11.203 0.361 0.230 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.003 0.005 0.243 0.241 0.215 23 11.216 0.378 0.282 1.985 1.977 1.958 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.218 0.206 0.233 25 11.185 0.358 0.232 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.003 0.006 0.237 0.225 0.219 26 11.207 0.384 0.217 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.232 27 11.206 0.387 0.217 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.226 0.225 28 11.217 0.407 0.205 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.230 0.227 29 11.207 0.386 0.220 1.980 1.975 1.977 1.979 1.974 0.005 0.005 0.006 0.004 0.006 0.237 0.225 0.227 30 11.213 0.385 0.222 1.981 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.235 0.223 0.235 37 11.197 0.380 0.216 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.005 0.230 0.231 0.224 39 11.228 0.432 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.007 0.007 0.005 0.006 0.225 0.233 0.228 41 11.204 0.401 0.204 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 43 11.187 0.353 0.235 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.223 0.233 0.230 45 11.196 0.382 0.214 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.006 0.229 0.231 0.224 47 11.194 0.368 0.228 1.980 1.977 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.223 0.234 0.227 49 11.167 0.330 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.226 0.224 50 11.178 0.347 0.232 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 51 11.177 0.340 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 52 11.176 0.342 0.236 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 11.173 0.335 0.239 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 54 11.171 0.329 0.242 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.226 0.227 61 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 0.228 0.229 63 11.160 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.230 65 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 0.229 0.228 0.229 67 11.157 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.228 0.230 69 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 71 11.150 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.226 0.228 73 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 0.218 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 0.243 0.219 75 11.193 0.340 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 0.224 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 0.482 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 11.210 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.884 -0.047 1.672 1.871 1.669 -0.082 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 8 6.786 1.882 -0.046 1.697 1.871 1.653 -0.083 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.728 1.825 -0.023 1.738 1.735 1.696 -0.096 -0.090 -0.083 0.007 0.005 0.004 0.005 0.004 10 6.788 1.879 -0.046 1.706 1.842 1.679 -0.083 -0.129 -0.090 0.007 0.005 0.006 0.006 0.006 11 6.695 1.834 -0.023 1.729 1.723 1.660 -0.095 -0.089 -0.069 0.007 0.005 0.004 0.005 0.005 12 6.782 1.879 -0.044 1.705 1.857 1.651 -0.084 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 14 6.800 1.875 -0.050 1.730 1.716 1.797 -0.093 -0.097 -0.113 0.008 0.006 0.005 0.008 0.007 16 6.821 1.871 -0.051 1.741 1.755 1.782 -0.099 -0.106 -0.108 0.008 0.007 0.006 0.008 0.007 18 6.796 1.874 -0.049 1.716 1.736 1.783 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.786 1.872 -0.045 1.730 1.728 1.767 -0.094 -0.099 -0.104 0.008 0.006 0.005 0.007 0.006 22 6.805 1.875 -0.050 1.711 1.728 1.809 -0.089 -0.099 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.743 1.883 -0.053 1.753 1.699 1.723 -0.102 -0.094 -0.098 0.006 0.006 0.007 0.007 0.006 31 6.811 1.865 -0.046 1.770 1.746 1.754 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.794 1.863 -0.043 1.767 1.715 1.767 -0.104 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.796 1.864 -0.042 1.759 1.741 1.748 -0.101 -0.105 -0.101 0.007 0.006 0.006 0.007 0.005 34 6.803 1.864 -0.044 1.767 1.727 1.766 -0.105 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 35 6.812 1.864 -0.046 1.770 1.745 1.758 -0.105 -0.106 -0.102 0.008 0.006 0.006 0.008 0.006 36 6.832 1.868 -0.051 1.791 1.718 1.783 -0.115 -0.089 -0.111 0.009 0.007 0.007 0.009 0.006 38 6.826 1.860 -0.045 1.757 1.755 1.780 -0.102 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.798 1.859 -0.040 1.751 1.743 1.760 -0.100 -0.102 -0.104 0.007 0.006 0.006 0.007 0.006 42 6.814 1.861 -0.044 1.756 1.749 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.813 1.861 -0.043 1.762 1.753 1.758 -0.102 -0.106 -0.103 0.007 0.006 0.006 0.008 0.006 46 6.818 1.859 -0.043 1.752 1.754 1.775 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.824 1.861 -0.046 1.761 1.763 1.765 -0.103 -0.107 -0.105 0.008 0.007 0.006 0.008 0.006 55 6.833 1.858 -0.045 1.768 1.757 1.779 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.830 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.834 1.857 -0.045 1.770 1.759 1.778 -0.106 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 59 6.834 1.858 -0.045 1.771 1.754 1.782 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.834 1.858 -0.045 1.769 1.760 1.778 -0.106 -0.107 -0.108 0.009 0.006 0.006 0.008 0.006 62 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 64 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 66 6.842 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 68 6.843 1.860 -0.048 1.766 1.780 1.774 -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 1.779 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 1.779 1.775 -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 -0.052 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.666 1.233 0.014 0.226 0.402 0.299 0.059 0.021 0.064 0.074 0.063 0.069 0.061 0.081 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 979 MB siesta: ============================== Begin CG move = 114 ============================== outcoor: Atomic coordinates (fractional): 1.00616302 0.66134943 0.37413582 1 1 Zn 0.50510496 0.66220600 0.37691613 1 2 Zn 1.01332384 0.32434770 0.39105433 1 3 Zn 0.48739338 0.32602773 0.37958099 1 4 Zn 1.00385126 0.99637553 0.37742843 1 5 Zn 0.52442152 0.99698518 0.37715122 1 6 Zn 0.68606416 0.66239196 0.38902943 2 7 O 0.18656022 0.66161076 0.38606422 2 8 O 0.68190342 0.30909588 0.38680903 2 9 O 0.20035545 0.32635699 0.38705096 2 10 O 0.71217003 1.02497256 0.39076056 2 11 O 0.18392621 0.99515001 0.38678341 2 12 O 0.23791016 0.15860106 0.35310261 1 13 Zn 0.43800221 0.15462851 0.35027786 2 14 O 0.74206096 0.82709514 0.35619300 1 15 Zn 0.93179146 0.83015418 0.34972209 2 16 O 0.23774180 0.82938717 0.35501360 1 17 Zn 0.43833950 0.83596063 0.35312411 2 18 O 0.73770163 0.49383036 0.35688396 1 19 Zn 0.93267540 0.48390984 0.35613799 2 20 O 0.23595845 0.49413715 0.35309143 1 21 Zn 0.43486675 0.49391740 0.35072081 2 22 O 0.73460959 0.16326468 0.33609730 1 23 Zn 0.92490659 0.16874524 0.35186689 2 24 O 0.48167993 0.16179916 0.28302307 1 25 Zn 0.99469807 0.82767051 0.28359537 1 26 Zn 0.49325735 0.82846122 0.28658980 1 27 Zn 0.99359579 0.49368687 0.28938584 1 28 Zn 0.49466062 0.49416582 0.28419277 1 29 Zn 0.99552074 0.16246652 0.28580413 1 30 Zn 0.18760701 0.16028644 0.28720539 2 31 O 0.68614895 0.82973294 0.29040787 2 32 O 0.18740085 0.82811178 0.28749382 2 33 O 0.68650769 0.49389516 0.29051002 2 34 O 0.18540783 0.49688167 0.28752135 2 35 O 0.67423250 0.16234859 0.27704964 2 36 O 0.24212852 0.99361317 0.25183372 1 37 Zn 0.43448568 0.99050738 0.25209264 2 38 O 0.73674399 0.66150973 0.25323361 1 39 Zn 0.93255172 0.65777829 0.25348690 2 40 O 0.24302133 0.66186018 0.25197794 1 41 Zn 0.43722082 0.66283902 0.25285367 2 42 O 0.74483887 0.33791882 0.25111908 1 43 Zn 0.93701349 0.32967380 0.25354752 2 44 O 0.23537146 0.32947646 0.25212478 1 45 Zn 0.42861121 0.33123311 0.25174013 2 46 O 0.74416970 0.98552220 0.25090206 1 47 Zn 0.93543511 0.99692710 0.25284837 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 0.79443513 0.18625694 0.41726091 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: 115 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 1.1300 D Electric field for dipole correction = -0.000000 -0.000000 -0.000545 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4238 -92231.2067 -92231.2147 0.0347 -3.5532 Dipole moment in unit cell = -0.0000 -0.0000 -5.5847 D Electric field for dipole correction = 0.000000 0.000000 0.002692 Ry/Bohr/e siesta: 2 -92232.8343 -92231.1610 -92231.1691 0.1983 -3.8719 Dipole moment in unit cell = 0.0000 0.0000 0.3370 D Electric field for dipole correction = -0.000000 -0.000000 -0.000162 Ry/Bohr/e siesta: 3 -92231.3989 -92231.2308 -92231.2540 0.0247 -3.5176 Dipole moment in unit cell = 0.0000 0.0000 0.3681 D Electric field for dipole correction = -0.000000 -0.000000 -0.000177 Ry/Bohr/e siesta: 4 -92231.3982 -92231.2318 -92231.2400 0.0247 -3.5183 Dipole moment in unit cell = 0.0000 0.0000 0.3612 D Electric field for dipole correction = -0.000000 -0.000000 -0.000174 Ry/Bohr/e siesta: 5 -92231.3938 -92231.3223 -92231.3305 0.0129 -3.5168 Dipole moment in unit cell = 0.0000 0.0000 0.6392 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 6 -92231.3921 -92231.3307 -92231.3388 0.0177 -3.5239 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: 7 -92231.3884 -92231.3432 -92231.3512 0.0113 -3.5219 Dipole moment in unit cell = 0.0000 0.0000 0.5592 D Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e siesta: 8 -92231.3880 -92231.3693 -92231.3773 0.0049 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 0.5746 D Electric field for dipole correction = -0.000000 -0.000000 -0.000277 Ry/Bohr/e siesta: 9 -92231.3866 -92231.3789 -92231.3870 0.0023 -3.5197 Dipole moment in unit cell = 0.0000 0.0000 0.5637 D Electric field for dipole correction = -0.000000 -0.000000 -0.000272 Ry/Bohr/e siesta: 10 -92231.3867 -92231.3798 -92231.3879 0.0028 -3.5195 Dipole moment in unit cell = 0.0000 0.0000 0.5609 D Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e siesta: 11 -92231.3865 -92231.3835 -92231.3916 0.0005 -3.5197 Dipole moment in unit cell = 0.0000 0.0000 0.5596 D Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e siesta: E_KS(eV) = -92231.3836 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.376110 -4.485990 -1.071899 ---------------------------------------- Max 1.375336 Res 0.353279 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.254411 constrained Stress-tensor-Voigt (kbar): -20.27 -29.20 -14.79 0.03 -0.36 1.27 (Free)E + p*V (eV/cell) -92190.7533 Target enthalpy (eV/cell) -92231.3917 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 0.468 0.213 1.978 1.982 1.969 1.982 1.970 0.008 0.003 0.001 0.002 0.009 0.236 0.180 0.231 2 11.218 0.475 0.207 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.222 3 11.356 0.580 0.182 1.977 1.978 1.978 1.976 1.966 0.008 0.005 0.004 0.007 0.007 0.211 0.224 0.252 4 11.202 0.494 0.189 1.979 1.976 1.977 1.985 1.974 0.007 0.005 0.002 0.002 0.008 0.234 0.155 0.214 5 11.248 0.465 0.222 1.977 1.977 1.973 1.975 1.969 0.009 0.005 0.003 0.005 0.008 0.235 0.190 0.235 6 11.237 0.511 0.202 1.973 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.241 0.160 0.216 13 11.211 0.371 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.243 0.241 0.217 15 11.232 0.408 0.215 1.980 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.231 17 11.213 0.382 0.221 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.242 0.241 0.213 19 11.206 0.404 0.205 1.982 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.227 0.232 0.219 21 11.208 0.365 0.228 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.242 0.216 23 11.216 0.375 0.281 1.985 1.977 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.218 0.209 0.233 25 11.183 0.358 0.232 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.236 0.225 0.220 26 11.209 0.385 0.216 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.231 27 11.206 0.385 0.219 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.226 28 11.216 0.402 0.207 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.230 0.228 29 11.207 0.389 0.218 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.225 0.226 30 11.211 0.382 0.223 1.981 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.234 37 11.198 0.382 0.214 1.983 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.224 39 11.229 0.433 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.007 0.007 0.006 0.006 0.225 0.233 0.229 41 11.202 0.397 0.206 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 43 11.195 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.233 0.229 45 11.192 0.376 0.217 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.195 0.370 0.226 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.227 49 11.166 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.178 0.348 0.232 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 51 11.175 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.174 0.339 0.237 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 11.170 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 54 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 0.227 0.226 61 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 0.227 0.229 63 11.160 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 0.228 0.229 67 11.158 0.310 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 69 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 71 11.149 0.305 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 0.224 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.777 1.885 -0.047 1.662 1.876 1.670 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.783 1.884 -0.047 1.700 1.863 1.652 -0.083 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.732 1.826 -0.025 1.748 1.736 1.692 -0.098 -0.091 -0.083 0.007 0.005 0.004 0.006 0.004 10 6.779 1.883 -0.047 1.700 1.843 1.670 -0.082 -0.129 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.700 1.835 -0.025 1.738 1.720 1.664 -0.098 -0.089 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.780 1.880 -0.045 1.707 1.851 1.649 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.802 1.874 -0.050 1.732 1.717 1.798 -0.094 -0.097 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.816 1.870 -0.050 1.735 1.758 1.780 -0.098 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.792 1.875 -0.049 1.715 1.735 1.778 -0.089 -0.098 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.785 1.872 -0.046 1.731 1.728 1.766 -0.094 -0.099 -0.104 0.008 0.006 0.005 0.007 0.006 22 6.806 1.875 -0.050 1.713 1.727 1.810 -0.091 -0.099 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.747 1.884 -0.054 1.754 1.703 1.725 -0.102 -0.096 -0.099 0.006 0.006 0.007 0.007 0.006 31 6.810 1.865 -0.046 1.769 1.745 1.756 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.794 1.864 -0.043 1.768 1.712 1.769 -0.104 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.800 1.863 -0.043 1.763 1.741 1.750 -0.102 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.044 1.768 1.721 1.764 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.811 1.864 -0.045 1.769 1.743 1.760 -0.104 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 36 6.821 1.867 -0.048 1.784 1.716 1.780 -0.113 -0.091 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.827 1.860 -0.045 1.758 1.755 1.780 -0.103 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.799 1.859 -0.041 1.752 1.743 1.759 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.816 1.861 -0.044 1.756 1.750 1.771 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.814 1.861 -0.044 1.762 1.751 1.761 -0.102 -0.105 -0.105 0.007 0.006 0.006 0.008 0.006 46 6.822 1.859 -0.044 1.753 1.756 1.777 -0.101 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.819 1.860 -0.044 1.757 1.760 1.765 -0.102 -0.107 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.769 1.757 1.778 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.831 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.107 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.834 1.857 -0.045 1.770 1.759 1.777 -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 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.107 -0.109 0.009 0.007 0.006 0.008 0.006 62 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 64 6.841 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 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.660 1.239 0.014 0.226 0.391 0.302 0.057 0.023 0.066 0.073 0.062 0.068 0.060 0.079 mulliken: Qtot = 867.000 cgvc: Finished line minimization 44. Mean atomic displacement = 0.0215 * Maximum dynamic memory allocated = 980 MB siesta: ============================== Begin CG move = 115 ============================== outcoor: Atomic coordinates (fractional): 1.00710892 0.66025075 0.37429665 1 1 Zn 0.50537178 0.66141211 0.37687981 1 2 Zn 1.01341283 0.32439975 0.39039257 1 3 Zn 0.48828120 0.32588412 0.37983684 1 4 Zn 1.00459975 0.99686184 0.37735188 1 5 Zn 0.52478484 0.99632049 0.37736925 1 6 Zn 0.68642333 0.66314142 0.38906174 2 7 O 0.18776169 0.65975195 0.38583307 2 8 O 0.68427778 0.30830471 0.38671229 2 9 O 0.19611275 0.32589476 0.38732524 2 10 O 0.70947351 1.02430585 0.39033883 2 11 O 0.18441438 0.99649473 0.38680799 2 12 O 0.23718250 0.15967795 0.35294658 1 13 Zn 0.43750649 0.15569678 0.35044029 2 14 O 0.74544877 0.82676445 0.35601296 1 15 Zn 0.93339363 0.83013499 0.34978314 2 16 O 0.23844081 0.82908044 0.35564244 1 17 Zn 0.43829183 0.83515508 0.35326575 2 18 O 0.73830044 0.49539771 0.35657565 1 19 Zn 0.93384915 0.48491246 0.35574052 2 20 O 0.23620031 0.49500886 0.35299980 1 21 Zn 0.43535736 0.49500471 0.35101341 2 22 O 0.73512851 0.16280548 0.33599290 1 23 Zn 0.92402343 0.16695391 0.35174238 2 24 O 0.48103082 0.16220168 0.28297595 1 25 Zn 0.99518613 0.82683698 0.28352389 1 26 Zn 0.49290442 0.82839039 0.28646252 1 27 Zn 0.99264935 0.49431393 0.28937073 1 28 Zn 0.49340861 0.49406407 0.28449847 1 29 Zn 0.99472728 0.16261272 0.28648272 1 30 Zn 0.18734173 0.16070126 0.28719998 2 31 O 0.68641810 0.83096204 0.29049502 2 32 O 0.18777079 0.82805301 0.28777880 2 33 O 0.68767030 0.49396144 0.29033426 2 34 O 0.18552522 0.49655616 0.28739377 2 35 O 0.67436038 0.16143211 0.27677293 2 36 O 0.24169439 0.99360901 0.25192715 1 37 Zn 0.43396449 0.99080528 0.25208364 2 38 O 0.73629471 0.66160195 0.25331115 1 39 Zn 0.93189110 0.65831780 0.25337606 2 40 O 0.24356234 0.66190061 0.25210015 1 41 Zn 0.43734419 0.66220985 0.25302048 2 42 O 0.74435849 0.33841616 0.25096543 1 43 Zn 0.93548111 0.32981487 0.25340277 2 44 O 0.23399252 0.32938683 0.25190609 1 45 Zn 0.42973681 0.33125501 0.25203925 2 46 O 0.74399823 0.98541367 0.25082028 1 47 Zn 0.93581105 0.99625485 0.25261199 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 0.79404901 0.18621709 0.41680698 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: 116 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 0.4213 D Electric field for dipole correction = -0.000000 -0.000000 -0.000203 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4131 -92231.5826 -92231.5907 0.0328 -3.5138 Dipole moment in unit cell = 0.0000 0.0000 2.1823 D Electric field for dipole correction = -0.000000 -0.000000 -0.001052 Ry/Bohr/e siesta: 2 -92231.5072 -92231.3661 -92231.3742 0.0476 -3.6001 Dipole moment in unit cell = 0.0000 0.0000 0.9818 D Electric field for dipole correction = -0.000000 -0.000000 -0.000473 Ry/Bohr/e siesta: 3 -92231.4049 -92231.5176 -92231.5260 0.0213 -3.5282 Dipole moment in unit cell = 0.0000 0.0000 1.0444 D Electric field for dipole correction = -0.000000 -0.000000 -0.000503 Ry/Bohr/e siesta: 4 -92231.4067 -92231.5158 -92231.5237 0.0210 -3.5311 Dipole moment in unit cell = 0.0000 0.0000 0.5743 D Electric field for dipole correction = -0.000000 -0.000000 -0.000277 Ry/Bohr/e siesta: 5 -92231.4031 -92231.4284 -92231.4364 0.0110 -3.5071 Dipole moment in unit cell = 0.0000 0.0000 0.4944 D Electric field for dipole correction = -0.000000 -0.000000 -0.000238 Ry/Bohr/e siesta: 6 -92231.4031 -92231.4204 -92231.4284 0.0114 -3.5055 Dipole moment in unit cell = 0.0000 0.0000 0.6053 D Electric field for dipole correction = -0.000000 -0.000000 -0.000292 Ry/Bohr/e siesta: 7 -92231.3991 -92231.3966 -92231.4047 0.0023 -3.5152 Dipole moment in unit cell = 0.0000 0.0000 0.5641 D Electric field for dipole correction = -0.000000 -0.000000 -0.000272 Ry/Bohr/e siesta: 8 -92231.3990 -92231.3967 -92231.4048 0.0023 -3.5140 Dipole moment in unit cell = 0.0000 0.0000 0.5858 D Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e siesta: 9 -92231.3982 -92231.3945 -92231.4025 0.0012 -3.5134 Dipole moment in unit cell = 0.0000 0.0000 0.5825 D Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e siesta: 10 -92231.3982 -92231.3945 -92231.4026 0.0011 -3.5132 Dipole moment in unit cell = 0.0000 0.0000 0.5910 D Electric field for dipole correction = -0.000000 -0.000000 -0.000285 Ry/Bohr/e siesta: 11 -92231.3981 -92231.3963 -92231.4043 0.0004 -3.5131 Dipole moment in unit cell = 0.0000 0.0000 0.5942 D Electric field for dipole correction = -0.000000 -0.000000 -0.000286 Ry/Bohr/e siesta: E_KS(eV) = -92231.3966 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.203465 -4.475332 -0.926897 ---------------------------------------- Max 1.376817 Res 0.355516 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.414362 constrained Stress-tensor-Voigt (kbar): -20.98 -29.32 -15.10 0.04 -0.66 1.25 (Free)E + p*V (eV/cell) -92190.0459 Target enthalpy (eV/cell) -92231.4046 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 0.464 0.214 1.978 1.982 1.970 1.982 1.970 0.007 0.003 0.001 0.002 0.008 0.235 0.179 0.231 2 11.214 0.470 0.209 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.222 3 11.347 0.566 0.188 1.977 1.978 1.977 1.976 1.965 0.008 0.005 0.004 0.007 0.007 0.212 0.225 0.252 4 11.208 0.505 0.186 1.979 1.976 1.977 1.985 1.974 0.007 0.005 0.002 0.002 0.008 0.233 0.153 0.214 5 11.247 0.462 0.224 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.235 0.191 0.236 6 11.230 0.506 0.202 1.974 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.239 0.161 0.215 13 11.210 0.369 0.226 1.983 1.973 1.977 1.981 1.973 0.003 0.007 0.007 0.004 0.005 0.243 0.241 0.218 15 11.229 0.406 0.215 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.212 0.384 0.219 1.982 1.974 1.978 1.983 1.972 0.004 0.006 0.007 0.003 0.006 0.241 0.241 0.213 19 11.211 0.409 0.204 1.982 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.227 0.233 0.219 21 11.207 0.364 0.229 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.242 0.215 23 11.215 0.372 0.283 1.985 1.977 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.218 0.210 0.232 25 11.184 0.359 0.231 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.225 0.220 26 11.209 0.385 0.217 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.224 0.232 27 11.208 0.390 0.216 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.235 0.226 0.226 28 11.217 0.404 0.206 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.230 0.228 29 11.207 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 30 11.216 0.388 0.220 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.234 37 11.198 0.383 0.214 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.224 39 11.229 0.432 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.007 0.007 0.005 0.006 0.226 0.233 0.228 41 11.204 0.399 0.205 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.191 0.360 0.231 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.233 0.229 45 11.193 0.379 0.216 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.192 0.364 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.227 49 11.166 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.178 0.348 0.232 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 51 11.176 0.338 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.225 52 11.174 0.339 0.237 1.980 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.170 0.333 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 54 11.172 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 0.227 0.226 61 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 63 11.159 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.230 65 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 67 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 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.776 1.884 -0.047 1.664 1.874 1.671 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.788 1.882 -0.047 1.699 1.867 1.656 -0.083 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.735 1.827 -0.026 1.751 1.736 1.696 -0.100 -0.090 -0.084 0.007 0.005 0.004 0.006 0.004 10 6.782 1.881 -0.046 1.707 1.840 1.670 -0.084 -0.129 -0.086 0.007 0.005 0.006 0.006 0.005 11 6.704 1.836 -0.026 1.740 1.724 1.662 -0.099 -0.090 -0.070 0.007 0.005 0.004 0.005 0.005 12 6.780 1.880 -0.045 1.706 1.852 1.650 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.798 1.874 -0.049 1.730 1.715 1.797 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.819 1.870 -0.050 1.737 1.760 1.779 -0.099 -0.107 -0.106 0.008 0.007 0.005 0.008 0.007 18 6.793 1.874 -0.048 1.715 1.736 1.779 -0.089 -0.099 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.791 1.873 -0.047 1.732 1.729 1.771 -0.095 -0.099 -0.106 0.008 0.006 0.005 0.007 0.006 22 6.808 1.875 -0.051 1.715 1.727 1.810 -0.090 -0.099 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.755 1.885 -0.056 1.758 1.706 1.728 -0.104 -0.097 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.810 1.865 -0.046 1.769 1.744 1.757 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.794 1.863 -0.043 1.768 1.713 1.768 -0.104 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.798 1.863 -0.043 1.762 1.740 1.750 -0.101 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.043 1.766 1.719 1.769 -0.103 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.819 1.867 -0.048 1.782 1.715 1.779 -0.112 -0.091 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.826 1.860 -0.045 1.758 1.755 1.780 -0.103 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.753 1.744 1.760 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.007 0.006 42 6.817 1.862 -0.045 1.756 1.752 1.772 -0.100 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.812 1.861 -0.043 1.763 1.749 1.760 -0.102 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 46 6.821 1.859 -0.044 1.750 1.754 1.781 -0.100 -0.104 -0.110 0.008 0.006 0.006 0.008 0.006 48 6.816 1.860 -0.044 1.757 1.756 1.765 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.768 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.830 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.835 1.857 -0.045 1.770 1.760 1.778 -0.106 -0.107 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.772 1.754 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.836 1.857 -0.045 1.769 1.761 1.779 -0.106 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.766 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 1.859 -0.048 1.766 1.779 1.775 -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 -0.052 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.656 1.236 0.014 0.226 0.390 0.302 0.056 0.023 0.066 0.073 0.062 0.068 0.060 0.080 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 981 MB siesta: ============================== Begin CG move = 116 ============================== outcoor: Atomic coordinates (fractional): 1.00668088 0.66074793 0.37422387 1 1 Zn 0.50525104 0.66177137 0.37689625 1 2 Zn 1.01337256 0.32437620 0.39069203 1 3 Zn 0.48787944 0.32594911 0.37972106 1 4 Zn 1.00426104 0.99664177 0.37738652 1 5 Zn 0.52462043 0.99662128 0.37727058 1 6 Zn 0.68626080 0.66280227 0.38904712 2 7 O 0.18721800 0.66059311 0.38593767 2 8 O 0.68320332 0.30866273 0.38675607 2 9 O 0.19803268 0.32610393 0.38720112 2 10 O 0.71069375 1.02460755 0.39052967 2 11 O 0.18419347 0.99588621 0.38679687 2 12 O 0.23751178 0.15919063 0.35301719 1 13 Zn 0.43773081 0.15521336 0.35036679 2 14 O 0.74391570 0.82691409 0.35609443 1 15 Zn 0.93266861 0.83014367 0.34975551 2 16 O 0.23812449 0.82921924 0.35535788 1 17 Zn 0.43831340 0.83551961 0.35320166 2 18 O 0.73802946 0.49468844 0.35671517 1 19 Zn 0.93331800 0.48445875 0.35592038 2 20 O 0.23609086 0.49461439 0.35304126 1 21 Zn 0.43513535 0.49451267 0.35088100 2 22 O 0.73489368 0.16301328 0.33604014 1 23 Zn 0.92442308 0.16776453 0.35179872 2 24 O 0.48132456 0.16201953 0.28299727 1 25 Zn 0.99496527 0.82721417 0.28355624 1 26 Zn 0.49306413 0.82842244 0.28652012 1 27 Zn 0.99307764 0.49403017 0.28937757 1 28 Zn 0.49397517 0.49411012 0.28436013 1 29 Zn 0.99508634 0.16254656 0.28617564 1 30 Zn 0.18746178 0.16051354 0.28720243 2 31 O 0.68629630 0.83040584 0.29045558 2 32 O 0.18760338 0.82807961 0.28764984 2 33 O 0.68714419 0.49393145 0.29041379 2 34 O 0.18547210 0.49670346 0.28745150 2 35 O 0.67430251 0.16184684 0.27689815 2 36 O 0.24189085 0.99361089 0.25188487 1 37 Zn 0.43420034 0.99067047 0.25208772 2 38 O 0.73649802 0.66156022 0.25327606 1 39 Zn 0.93219005 0.65807366 0.25342621 2 40 O 0.24331752 0.66188231 0.25204485 1 41 Zn 0.43728836 0.66249456 0.25294500 2 42 O 0.74457588 0.33819110 0.25103496 1 43 Zn 0.93617455 0.32975103 0.25346827 2 44 O 0.23461653 0.32942739 0.25200505 1 45 Zn 0.42922745 0.33124510 0.25190389 2 46 O 0.74407583 0.98546278 0.25085729 1 47 Zn 0.93564093 0.99655906 0.25271895 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 0.79422374 0.18623512 0.41701239 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: 117 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 0.6966 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 -92231.4161 -92231.3190 -92231.3270 0.0488 -3.5176 Dipole moment in unit cell = -0.0000 -0.0000 -0.6223 D Electric field for dipole correction = 0.000000 0.000000 0.000300 Ry/Bohr/e siesta: 2 -92231.4783 -92231.4035 -92231.4115 0.0308 -3.5220 Dipole moment in unit cell = 0.0000 0.0000 0.5129 D Electric field for dipole correction = -0.000000 -0.000000 -0.000247 Ry/Bohr/e siesta: 3 -92231.4144 -92231.3340 -92231.3425 0.0410 -3.5129 Dipole moment in unit cell = 0.0000 0.0000 0.4789 D Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e siesta: 4 -92231.4140 -92231.3416 -92231.3496 0.0370 -3.5126 Dipole moment in unit cell = 0.0000 0.0000 0.5825 D Electric field for dipole correction = -0.000000 -0.000000 -0.000281 Ry/Bohr/e siesta: 5 -92231.4138 -92231.3907 -92231.3988 0.0108 -3.5193 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: 6 -92231.4135 -92231.3947 -92231.4027 0.0088 -3.5154 Dipole moment in unit cell = 0.0000 0.0000 0.5773 D Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e siesta: 7 -92231.4129 -92231.4089 -92231.4169 0.0015 -3.5149 Dipole moment in unit cell = 0.0000 0.0000 0.6047 D Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e siesta: 8 -92231.4127 -92231.4090 -92231.4171 0.0014 -3.5159 Dipole moment in unit cell = 0.0000 0.0000 0.5793 D Electric field for dipole correction = -0.000000 -0.000000 -0.000279 Ry/Bohr/e siesta: 9 -92231.4127 -92231.4117 -92231.4198 0.0005 -3.5159 Dipole moment in unit cell = 0.0000 0.0000 0.5759 D Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e siesta: 10 -92231.4126 -92231.4120 -92231.4200 0.0003 -3.5159 Dipole moment in unit cell = 0.0000 0.0000 0.5748 D Electric field for dipole correction = -0.000000 -0.000000 -0.000277 Ry/Bohr/e siesta: E_KS(eV) = -92231.4122 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.341788 -4.485831 -0.980108 ---------------------------------------- Max 1.376215 Res 0.350174 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.168851 constrained Stress-tensor-Voigt (kbar): -20.65 -29.29 -14.96 0.04 -0.51 1.27 (Free)E + p*V (eV/cell) -92190.3717 Target enthalpy (eV/cell) -92231.4202 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 11.230 0.466 0.214 1.978 1.982 1.970 1.982 1.970 0.007 0.003 0.001 0.002 0.009 0.235 0.180 0.231 2 11.216 0.472 0.208 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.233 0.174 0.222 3 11.351 0.573 0.185 1.977 1.978 1.977 1.976 1.966 0.008 0.005 0.004 0.007 0.007 0.211 0.225 0.252 4 11.206 0.500 0.187 1.979 1.976 1.977 1.985 1.974 0.007 0.005 0.002 0.002 0.008 0.234 0.154 0.214 5 11.248 0.463 0.223 1.977 1.977 1.973 1.975 1.969 0.009 0.005 0.003 0.005 0.008 0.235 0.191 0.235 6 11.233 0.508 0.202 1.973 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.211 0.370 0.226 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.243 0.241 0.218 15 11.230 0.407 0.215 1.980 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.231 17 11.212 0.383 0.220 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.006 0.241 0.241 0.213 19 11.209 0.407 0.205 1.982 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.227 0.233 0.219 21 11.208 0.365 0.229 1.984 1.973 1.977 1.983 1.973 0.002 0.006 0.007 0.003 0.005 0.243 0.242 0.216 23 11.215 0.373 0.282 1.985 1.977 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.218 0.210 0.232 25 11.184 0.358 0.231 1.981 1.973 1.976 1.981 1.975 0.004 0.006 0.006 0.004 0.006 0.236 0.225 0.220 26 11.209 0.385 0.216 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.224 0.232 27 11.207 0.388 0.217 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.226 28 11.217 0.403 0.207 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.230 0.228 29 11.207 0.389 0.217 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.226 30 11.214 0.385 0.221 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.234 37 11.198 0.382 0.214 1.983 1.975 1.976 1.980 1.975 0.004 0.006 0.006 0.005 0.006 0.230 0.231 0.224 39 11.229 0.432 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.007 0.007 0.006 0.006 0.225 0.233 0.228 41 11.203 0.398 0.206 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.223 43 11.193 0.363 0.230 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.233 0.229 45 11.192 0.378 0.216 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.193 0.367 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.227 49 11.166 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.178 0.348 0.232 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 51 11.175 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.174 0.339 0.237 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.170 0.332 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 54 11.173 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 0.227 0.226 61 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 0.227 0.229 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.230 65 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 67 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 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 0.481 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 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.776 1.885 -0.047 1.663 1.875 1.670 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.785 1.883 -0.047 1.700 1.865 1.654 -0.083 -0.140 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.733 1.826 -0.025 1.750 1.736 1.694 -0.099 -0.091 -0.083 0.007 0.005 0.004 0.006 0.004 10 6.780 1.882 -0.046 1.704 1.842 1.670 -0.083 -0.129 -0.088 0.007 0.005 0.006 0.006 0.005 11 6.702 1.836 -0.025 1.739 1.722 1.663 -0.098 -0.090 -0.071 0.007 0.005 0.004 0.005 0.005 12 6.780 1.880 -0.045 1.707 1.852 1.650 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.731 1.716 1.798 -0.094 -0.097 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.818 1.870 -0.050 1.736 1.759 1.779 -0.099 -0.107 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.792 1.875 -0.049 1.715 1.736 1.778 -0.089 -0.098 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.788 1.873 -0.047 1.731 1.729 1.769 -0.095 -0.099 -0.105 0.008 0.006 0.005 0.007 0.006 22 6.807 1.875 -0.050 1.714 1.727 1.810 -0.091 -0.099 -0.115 0.008 0.006 0.006 0.008 0.006 24 6.751 1.885 -0.055 1.756 1.705 1.727 -0.103 -0.096 -0.099 0.007 0.006 0.007 0.007 0.006 31 6.810 1.865 -0.046 1.769 1.745 1.757 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.794 1.864 -0.043 1.768 1.712 1.769 -0.104 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.799 1.863 -0.043 1.762 1.741 1.750 -0.102 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.043 1.767 1.720 1.767 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.768 1.742 1.760 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.820 1.867 -0.048 1.783 1.716 1.779 -0.112 -0.091 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.826 1.860 -0.045 1.758 1.755 1.780 -0.103 -0.105 -0.108 0.008 0.007 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.752 1.743 1.760 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.007 0.006 42 6.817 1.861 -0.044 1.756 1.751 1.771 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.813 1.861 -0.043 1.762 1.750 1.761 -0.102 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 46 6.821 1.859 -0.044 1.751 1.755 1.779 -0.100 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.817 1.860 -0.044 1.757 1.758 1.765 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.768 1.757 1.779 -0.105 -0.107 -0.108 0.008 0.006 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.830 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.834 1.857 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.107 -0.109 0.008 0.007 0.006 0.008 0.006 62 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 64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.767 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.658 1.237 0.014 0.226 0.391 0.302 0.057 0.023 0.066 0.073 0.062 0.068 0.060 0.080 mulliken: Qtot = 867.000 cgvc: Finished line minimization 45. Mean atomic displacement = 0.0118 * Maximum dynamic memory allocated = 983 MB siesta: ============================== Begin CG move = 117 ============================== outcoor: Atomic coordinates (fractional): 1.00673707 0.66075193 0.37436453 1 1 Zn 0.50507797 0.66218383 0.37694454 1 2 Zn 1.01172698 0.32430983 0.39050947 1 3 Zn 0.48901149 0.32589975 0.37988600 1 4 Zn 1.00499797 0.99706694 0.37709255 1 5 Zn 0.52403513 0.99618724 0.37699580 1 6 Zn 0.68668945 0.66371612 0.38896112 2 7 O 0.18712250 0.66057018 0.38613292 2 8 O 0.68299542 0.30770860 0.38661160 2 9 O 0.19738924 0.32695537 0.38716993 2 10 O 0.70947980 1.02550605 0.39030003 2 11 O 0.18460390 0.99647528 0.38689338 2 12 O 0.23717553 0.15976428 0.35291596 1 13 Zn 0.43728023 0.15569423 0.35045180 2 14 O 0.74503612 0.82709775 0.35611866 1 15 Zn 0.93456318 0.82966313 0.34986147 2 16 O 0.23861649 0.82942530 0.35558317 1 17 Zn 0.43818697 0.83510431 0.35321827 2 18 O 0.73881013 0.49477912 0.35641314 1 19 Zn 0.93389322 0.48407678 0.35558287 2 20 O 0.23621059 0.49422035 0.35293263 1 21 Zn 0.43487904 0.49428320 0.35107730 2 22 O 0.73484165 0.16223144 0.33586110 1 23 Zn 0.92456620 0.16735766 0.35172882 2 24 O 0.48065242 0.16187037 0.28314579 1 25 Zn 0.99534812 0.82726810 0.28340217 1 26 Zn 0.49315502 0.82851685 0.28650669 1 27 Zn 0.99230140 0.49428398 0.28931591 1 28 Zn 0.49372560 0.49400420 0.28478218 1 29 Zn 0.99459820 0.16270810 0.28641924 1 30 Zn 0.18728534 0.16096353 0.28713668 2 31 O 0.68658637 0.83077100 0.29062665 2 32 O 0.18801405 0.82782121 0.28798311 2 33 O 0.68714143 0.49411977 0.29034865 2 34 O 0.18543396 0.49638482 0.28728664 2 35 O 0.67459608 0.16159480 0.27673562 2 36 O 0.24127077 0.99349814 0.25192189 1 37 Zn 0.43406583 0.99087487 0.25202901 2 38 O 0.73651621 0.66176388 0.25330115 1 39 Zn 0.93177976 0.65828100 0.25337403 2 40 O 0.24352777 0.66206026 0.25203976 1 41 Zn 0.43751092 0.66251997 0.25292714 2 42 O 0.74448264 0.33837462 0.25082527 1 43 Zn 0.93672265 0.32980703 0.25352710 2 44 O 0.23523372 0.32923394 0.25190226 1 45 Zn 0.42927892 0.33128432 0.25185828 2 46 O 0.74367495 0.98514164 0.25076660 1 47 Zn 0.93570282 0.99646417 0.25282948 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 0.79458589 0.18611389 0.41699174 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: 118 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 0.4340 D Electric field for dipole correction = -0.000000 -0.000000 -0.000209 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4300 -92231.4372 -92231.4452 0.0285 -3.5212 Dipole moment in unit cell = 0.0000 0.0000 1.7421 D Electric field for dipole correction = -0.000000 -0.000000 -0.000840 Ry/Bohr/e siesta: 2 -92231.4792 -92231.4125 -92231.4206 0.0392 -3.5616 Dipole moment in unit cell = 0.0000 0.0000 0.7701 D Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e siesta: 3 -92231.4279 -92231.4335 -92231.4415 0.0207 -3.5251 Dipole moment in unit cell = 0.0000 0.0000 0.7663 D Electric field for dipole correction = -0.000000 -0.000000 -0.000369 Ry/Bohr/e siesta: 4 -92231.4278 -92231.4335 -92231.4415 0.0206 -3.5249 Dipole moment in unit cell = 0.0000 0.0000 0.5626 D Electric field for dipole correction = -0.000000 -0.000000 -0.000271 Ry/Bohr/e siesta: 5 -92231.4278 -92231.4251 -92231.4331 0.0042 -3.5085 Dipole moment in unit cell = 0.0000 0.0000 0.5104 D Electric field for dipole correction = -0.000000 -0.000000 -0.000246 Ry/Bohr/e siesta: 6 -92231.4271 -92231.4248 -92231.4328 0.0032 -3.5110 Dipole moment in unit cell = 0.0000 0.0000 0.5689 D Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e siesta: 7 -92231.4262 -92231.4241 -92231.4322 0.0017 -3.5205 Dipole moment in unit cell = 0.0000 0.0000 0.5267 D Electric field for dipole correction = -0.000000 -0.000000 -0.000254 Ry/Bohr/e siesta: 8 -92231.4260 -92231.4244 -92231.4325 0.0013 -3.5184 Dipole moment in unit cell = 0.0000 0.0000 0.5634 D Electric field for dipole correction = -0.000000 -0.000000 -0.000272 Ry/Bohr/e siesta: 9 -92231.4259 -92231.4246 -92231.4326 0.0004 -3.5179 Dipole moment in unit cell = 0.0000 0.0000 0.5680 D Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e siesta: E_KS(eV) = -92231.4249 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.144707 -4.479754 -0.689646 ---------------------------------------- Max 1.376102 Res 0.349661 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.134422 constrained Stress-tensor-Voigt (kbar): -20.43 -29.28 -15.20 0.07 -0.29 1.17 (Free)E + p*V (eV/cell) -92190.3773 Target enthalpy (eV/cell) -92231.4330 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 0.463 0.214 1.978 1.981 1.970 1.982 1.970 0.007 0.004 0.001 0.002 0.009 0.234 0.180 0.231 2 11.216 0.473 0.207 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.232 0.173 0.222 3 11.351 0.569 0.187 1.976 1.977 1.977 1.976 1.966 0.008 0.006 0.004 0.007 0.007 0.211 0.226 0.252 4 11.203 0.497 0.188 1.979 1.976 1.977 1.985 1.975 0.007 0.005 0.002 0.002 0.008 0.233 0.154 0.214 5 11.246 0.459 0.225 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.235 0.191 0.236 6 11.230 0.505 0.203 1.973 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.213 0.372 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.243 0.242 0.218 15 11.232 0.410 0.214 1.980 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.211 0.382 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.241 0.212 19 11.212 0.412 0.202 1.982 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.227 0.233 0.219 21 11.209 0.366 0.228 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.242 0.215 23 11.214 0.372 0.283 1.985 1.977 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.218 0.210 0.232 25 11.187 0.362 0.230 1.982 1.973 1.976 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.226 0.220 26 11.209 0.385 0.217 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.224 0.232 27 11.208 0.389 0.217 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.226 28 11.214 0.400 0.208 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.229 0.228 29 11.208 0.392 0.216 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.226 30 11.212 0.383 0.222 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.234 37 11.200 0.386 0.212 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.006 0.005 0.005 0.230 0.231 0.224 39 11.229 0.431 0.192 1.984 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.228 41 11.205 0.400 0.205 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.194 0.365 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.233 0.229 45 11.190 0.375 0.217 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.193 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.227 49 11.166 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.178 0.348 0.232 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 51 11.175 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.174 0.339 0.237 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.169 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 54 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 0.227 0.226 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.230 65 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 67 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 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 0.224 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.775 1.885 -0.047 1.662 1.876 1.669 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.784 1.883 -0.047 1.701 1.865 1.653 -0.083 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.734 1.826 -0.025 1.752 1.737 1.692 -0.100 -0.091 -0.082 0.007 0.005 0.003 0.006 0.004 10 6.779 1.882 -0.046 1.703 1.841 1.670 -0.082 -0.129 -0.088 0.007 0.005 0.006 0.006 0.005 11 6.704 1.836 -0.026 1.741 1.721 1.665 -0.099 -0.090 -0.071 0.007 0.005 0.004 0.005 0.005 12 6.780 1.881 -0.045 1.707 1.851 1.649 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.731 1.716 1.798 -0.094 -0.097 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.819 1.871 -0.051 1.734 1.760 1.782 -0.098 -0.107 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.795 1.874 -0.049 1.715 1.738 1.780 -0.089 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.791 1.872 -0.047 1.734 1.729 1.771 -0.096 -0.099 -0.106 0.008 0.006 0.005 0.007 0.006 22 6.807 1.875 -0.050 1.715 1.727 1.809 -0.091 -0.099 -0.114 0.009 0.006 0.006 0.008 0.006 24 6.755 1.885 -0.056 1.757 1.706 1.730 -0.104 -0.097 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.810 1.865 -0.046 1.769 1.744 1.757 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.794 1.864 -0.043 1.768 1.712 1.768 -0.104 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.798 1.864 -0.043 1.762 1.739 1.750 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.044 1.768 1.720 1.767 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.808 1.863 -0.045 1.767 1.741 1.760 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.819 1.867 -0.048 1.782 1.714 1.780 -0.112 -0.090 -0.110 0.008 0.007 0.007 0.008 0.006 38 6.825 1.860 -0.045 1.757 1.754 1.780 -0.102 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.801 1.859 -0.041 1.753 1.745 1.759 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.816 1.862 -0.044 1.756 1.750 1.771 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.813 1.861 -0.043 1.762 1.749 1.762 -0.102 -0.105 -0.105 0.007 0.006 0.006 0.008 0.006 46 6.821 1.859 -0.044 1.753 1.754 1.779 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.816 1.860 -0.044 1.755 1.757 1.766 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.768 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.830 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.835 1.858 -0.045 1.771 1.759 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.770 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.766 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.657 1.239 0.014 0.226 0.388 0.302 0.056 0.023 0.068 0.073 0.061 0.068 0.060 0.079 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 983 MB siesta: ============================== Begin CG move = 118 ============================== outcoor: Atomic coordinates (fractional): 1.00673219 0.66075158 0.37435233 1 1 Zn 0.50509298 0.66214804 0.37694035 1 2 Zn 1.01186975 0.32431559 0.39052530 1 3 Zn 0.48891328 0.32590403 0.37987169 1 4 Zn 1.00493403 0.99703005 0.37711805 1 5 Zn 0.52408591 0.99622489 0.37701964 1 6 Zn 0.68665226 0.66363684 0.38896858 2 7 O 0.18713079 0.66057217 0.38611598 2 8 O 0.68301346 0.30779138 0.38662413 2 9 O 0.19744506 0.32688150 0.38717264 2 10 O 0.70958512 1.02542810 0.39031996 2 11 O 0.18456830 0.99642417 0.38688501 2 12 O 0.23720470 0.15971451 0.35292474 1 13 Zn 0.43731932 0.15565251 0.35044442 2 14 O 0.74493892 0.82708182 0.35611656 1 15 Zn 0.93439881 0.82970482 0.34985228 2 16 O 0.23857381 0.82940742 0.35556363 1 17 Zn 0.43819794 0.83514034 0.35321683 2 18 O 0.73874240 0.49477126 0.35643935 1 19 Zn 0.93384332 0.48410992 0.35561215 2 20 O 0.23620020 0.49425454 0.35294205 1 21 Zn 0.43490127 0.49430311 0.35106027 2 22 O 0.73484617 0.16229927 0.33587663 1 23 Zn 0.92455379 0.16739296 0.35173489 2 24 O 0.48071074 0.16188331 0.28313290 1 25 Zn 0.99531490 0.82726342 0.28341554 1 26 Zn 0.49314714 0.82850866 0.28650785 1 27 Zn 0.99236874 0.49426196 0.28932126 1 28 Zn 0.49374726 0.49401339 0.28474557 1 29 Zn 0.99464055 0.16269408 0.28639810 1 30 Zn 0.18730065 0.16092449 0.28714238 2 31 O 0.68656120 0.83073932 0.29061181 2 32 O 0.18797842 0.82784363 0.28795420 2 33 O 0.68714167 0.49410343 0.29035430 2 34 O 0.18543727 0.49641246 0.28730094 2 35 O 0.67457061 0.16161667 0.27674972 2 36 O 0.24132457 0.99350792 0.25191868 1 37 Zn 0.43407750 0.99085713 0.25203411 2 38 O 0.73651463 0.66174621 0.25329898 1 39 Zn 0.93181536 0.65826301 0.25337855 2 40 O 0.24350953 0.66204482 0.25204020 1 41 Zn 0.43749161 0.66251776 0.25292869 2 42 O 0.74449073 0.33835870 0.25084346 1 43 Zn 0.93667509 0.32980217 0.25352199 2 44 O 0.23518017 0.32925072 0.25191118 1 45 Zn 0.42927446 0.33128092 0.25186224 2 46 O 0.74370973 0.98516951 0.25077447 1 47 Zn 0.93569745 0.99647240 0.25281989 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 0.79455447 0.18612441 0.41699353 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: 119 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 0.5812 D Electric field for dipole correction = -0.000000 -0.000000 -0.000280 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4259 -92231.4235 -92231.4316 0.0008 -3.5175 Dipole moment in unit cell = 0.0000 0.0000 0.4352 D Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e siesta: 2 -92231.4269 -92231.4261 -92231.4341 0.0041 -3.5153 Dipole moment in unit cell = 0.0000 0.0000 0.5633 D Electric field for dipole correction = -0.000000 -0.000000 -0.000271 Ry/Bohr/e siesta: 3 -92231.4260 -92231.4240 -92231.4321 0.0006 -3.5172 Dipole moment in unit cell = 0.0000 0.0000 0.5599 D Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e siesta: 4 -92231.4260 -92231.4248 -92231.4329 0.0004 -3.5177 Dipole moment in unit cell = 0.0000 0.0000 0.5671 D Electric field for dipole correction = -0.000000 -0.000000 -0.000273 Ry/Bohr/e siesta: E_KS(eV) = -92231.4253 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.173450 -4.497182 -0.724907 ---------------------------------------- Max 1.376036 Res 0.349457 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.128801 constrained Stress-tensor-Voigt (kbar): -20.44 -29.27 -15.17 0.07 -0.31 1.18 (Free)E + p*V (eV/cell) -92190.3972 Target enthalpy (eV/cell) -92231.4334 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 0.464 0.214 1.978 1.981 1.970 1.982 1.970 0.007 0.004 0.001 0.002 0.009 0.235 0.180 0.231 2 11.216 0.473 0.207 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.232 0.173 0.222 3 11.351 0.570 0.187 1.976 1.977 1.977 1.976 1.966 0.008 0.006 0.004 0.007 0.007 0.211 0.226 0.252 4 11.203 0.497 0.188 1.979 1.976 1.977 1.985 1.975 0.007 0.005 0.002 0.002 0.008 0.233 0.154 0.214 5 11.246 0.459 0.225 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.235 0.191 0.236 6 11.230 0.505 0.203 1.973 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.213 0.371 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.243 0.242 0.218 15 11.232 0.409 0.214 1.980 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.211 0.382 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.241 0.212 19 11.212 0.412 0.202 1.982 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.227 0.233 0.219 21 11.208 0.366 0.228 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.242 0.215 23 11.214 0.372 0.283 1.985 1.977 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.218 0.210 0.232 25 11.186 0.362 0.230 1.982 1.973 1.976 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.236 0.226 0.220 26 11.209 0.385 0.217 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.224 0.232 27 11.208 0.389 0.217 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.226 28 11.215 0.400 0.208 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.229 0.228 29 11.208 0.392 0.216 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.004 0.006 0.236 0.225 0.226 30 11.212 0.383 0.222 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.234 37 11.200 0.386 0.212 1.983 1.975 1.976 1.981 1.975 0.004 0.006 0.006 0.005 0.005 0.230 0.231 0.224 39 11.229 0.431 0.192 1.984 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.228 41 11.204 0.400 0.205 1.982 1.975 1.976 1.980 1.975 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.223 43 11.194 0.365 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.233 0.229 45 11.190 0.375 0.217 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.193 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.227 49 11.166 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.178 0.348 0.232 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 51 11.175 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.228 0.225 52 11.174 0.339 0.237 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 11.169 0.331 0.241 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.234 0.227 0.224 54 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 0.227 0.226 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.230 65 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 67 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 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 0.224 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.775 1.885 -0.047 1.662 1.876 1.669 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.785 1.883 -0.047 1.701 1.865 1.653 -0.083 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.734 1.826 -0.025 1.752 1.737 1.692 -0.100 -0.091 -0.083 0.007 0.005 0.003 0.006 0.004 10 6.779 1.882 -0.046 1.703 1.841 1.670 -0.082 -0.129 -0.088 0.007 0.005 0.006 0.006 0.005 11 6.703 1.836 -0.026 1.741 1.721 1.665 -0.099 -0.090 -0.071 0.007 0.005 0.004 0.005 0.005 12 6.780 1.881 -0.045 1.707 1.851 1.649 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.731 1.716 1.798 -0.094 -0.097 -0.113 0.008 0.006 0.005 0.008 0.006 16 6.819 1.871 -0.051 1.734 1.760 1.782 -0.098 -0.107 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.795 1.874 -0.049 1.715 1.738 1.780 -0.089 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.791 1.872 -0.047 1.734 1.729 1.771 -0.096 -0.099 -0.106 0.008 0.006 0.005 0.007 0.006 22 6.807 1.875 -0.050 1.715 1.727 1.809 -0.091 -0.099 -0.115 0.009 0.006 0.006 0.008 0.006 24 6.755 1.885 -0.056 1.757 1.706 1.730 -0.104 -0.097 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.810 1.865 -0.046 1.769 1.744 1.757 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.793 1.864 -0.043 1.768 1.712 1.768 -0.104 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.798 1.864 -0.043 1.762 1.740 1.750 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.044 1.768 1.720 1.767 -0.104 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.809 1.863 -0.045 1.767 1.741 1.760 -0.103 -0.104 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.819 1.867 -0.048 1.782 1.714 1.780 -0.112 -0.090 -0.110 0.008 0.007 0.007 0.008 0.006 38 6.825 1.860 -0.045 1.757 1.754 1.780 -0.102 -0.105 -0.109 0.008 0.007 0.006 0.008 0.006 40 6.801 1.859 -0.041 1.753 1.744 1.759 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.816 1.862 -0.044 1.756 1.750 1.771 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.813 1.861 -0.043 1.762 1.749 1.762 -0.102 -0.105 -0.105 0.007 0.006 0.006 0.008 0.006 46 6.821 1.859 -0.044 1.753 1.754 1.779 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.816 1.860 -0.044 1.755 1.757 1.766 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.768 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.744 1.782 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.830 1.858 -0.045 1.768 1.757 1.776 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.835 1.858 -0.045 1.771 1.759 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.770 1.756 1.784 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.107 -0.109 0.009 0.007 0.006 0.008 0.006 62 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 64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.766 1.779 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.657 1.239 0.014 0.226 0.388 0.302 0.056 0.023 0.068 0.073 0.061 0.068 0.060 0.079 mulliken: Qtot = 867.000 cgvc: Finished line minimization 46. Mean atomic displacement = 0.0107 * Maximum dynamic memory allocated = 983 MB siesta: ============================== Begin CG move = 119 ============================== outcoor: Atomic coordinates (fractional): 1.00708616 0.65999532 0.37464349 1 1 Zn 0.50574964 0.66187612 0.37703934 1 2 Zn 1.01103994 0.32421586 0.39066821 1 3 Zn 0.49047019 0.32596535 0.37990550 1 4 Zn 1.00538967 0.99720251 0.37694983 1 5 Zn 0.52363806 0.99641893 0.37679796 1 6 Zn 0.68680669 0.66365243 0.38871632 2 7 O 0.18718080 0.66064614 0.38633627 2 8 O 0.68305829 0.30747656 0.38642031 2 9 O 0.19623576 0.32727858 0.38709746 2 10 O 0.70885663 1.02603527 0.39013866 2 11 O 0.18527963 0.99696372 0.38699848 2 12 O 0.23684379 0.16072795 0.35301464 1 13 Zn 0.43682129 0.15610138 0.35053588 2 14 O 0.74526726 0.82769955 0.35615133 1 15 Zn 0.93535723 0.82977977 0.34988220 2 16 O 0.23888496 0.82931356 0.35571982 1 17 Zn 0.43783455 0.83488882 0.35308052 2 18 O 0.73968796 0.49488941 0.35635995 1 19 Zn 0.93395862 0.48402836 0.35533067 2 20 O 0.23573453 0.49462810 0.35284977 1 21 Zn 0.43494080 0.49399942 0.35138976 2 22 O 0.73470830 0.16172767 0.33569568 1 23 Zn 0.92441684 0.16713259 0.35166194 2 24 O 0.47976526 0.16195346 0.28316858 1 25 Zn 0.99545635 0.82731816 0.28335385 1 26 Zn 0.49334717 0.82863443 0.28646751 1 27 Zn 0.99232182 0.49435098 0.28917110 1 28 Zn 0.49383737 0.49401491 0.28539784 1 29 Zn 0.99487765 0.16278118 0.28620929 1 30 Zn 0.18701257 0.16100936 0.28705909 2 31 O 0.68671617 0.83082812 0.29080388 2 32 O 0.18846235 0.82772519 0.28824401 2 33 O 0.68690272 0.49417189 0.29027700 2 34 O 0.18514918 0.49636931 0.28710772 2 35 O 0.67434245 0.16183007 0.27653922 2 36 O 0.24033658 0.99341566 0.25200416 1 37 Zn 0.43378316 0.99085219 0.25202732 2 38 O 0.73633458 0.66203097 0.25331883 1 39 Zn 0.93150989 0.65862078 0.25330873 2 40 O 0.24360240 0.66189252 0.25207584 1 41 Zn 0.43793854 0.66242747 0.25297154 2 42 O 0.74486761 0.33819172 0.25075702 1 43 Zn 0.93695956 0.32972664 0.25355673 2 44 O 0.23518738 0.32940610 0.25192584 1 45 Zn 0.42966190 0.33144736 0.25186419 2 46 O 0.74394722 0.98498338 0.25066383 1 47 Zn 0.93555272 0.99666956 0.25295756 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 0.79461256 0.18585464 0.41696372 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: 120 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 0.5517 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 -92231.4404 -92231.4397 -92231.4478 0.0153 -3.5131 Dipole moment in unit cell = 0.0000 0.0000 1.1453 D Electric field for dipole correction = -0.000000 -0.000000 -0.000552 Ry/Bohr/e siesta: 2 -92231.4551 -92231.4327 -92231.4408 0.0224 -3.5437 Dipole moment in unit cell = 0.0000 0.0000 0.6931 D Electric field for dipole correction = -0.000000 -0.000000 -0.000334 Ry/Bohr/e siesta: 3 -92231.4387 -92231.4390 -92231.4469 0.0113 -3.5188 Dipole moment in unit cell = 0.0000 0.0000 0.6456 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 4 -92231.4384 -92231.4391 -92231.4471 0.0107 -3.5171 Dipole moment in unit cell = 0.0000 0.0000 0.5572 D Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e siesta: 5 -92231.4387 -92231.4378 -92231.4459 0.0040 -3.5151 Dipole moment in unit cell = 0.0000 0.0000 0.5761 D Electric field for dipole correction = -0.000000 -0.000000 -0.000278 Ry/Bohr/e siesta: 6 -92231.4381 -92231.4374 -92231.4454 0.0012 -3.5151 Dipole moment in unit cell = 0.0000 0.0000 0.5884 D Electric field for dipole correction = -0.000000 -0.000000 -0.000284 Ry/Bohr/e siesta: 7 -92231.4381 -92231.4373 -92231.4454 0.0016 -3.5154 Dipole moment in unit cell = 0.0000 0.0000 0.5918 D Electric field for dipole correction = -0.000000 -0.000000 -0.000285 Ry/Bohr/e siesta: 8 -92231.4380 -92231.4375 -92231.4456 0.0004 -3.5159 Dipole moment in unit cell = 0.0000 0.0000 0.5945 D Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e siesta: E_KS(eV) = -92231.4374 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.948765 -4.589066 -0.426153 ---------------------------------------- Max 1.375042 Res 0.349896 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.208553 constrained Stress-tensor-Voigt (kbar): -20.69 -29.26 -15.12 0.06 -0.31 1.17 (Free)E + p*V (eV/cell) -92190.2845 Target enthalpy (eV/cell) -92231.4455 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 0.465 0.214 1.978 1.981 1.970 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.235 0.180 0.230 2 11.216 0.473 0.208 1.979 1.980 1.973 1.982 1.972 0.007 0.004 0.002 0.002 0.008 0.232 0.173 0.222 3 11.352 0.570 0.187 1.976 1.977 1.977 1.976 1.966 0.008 0.006 0.004 0.007 0.007 0.211 0.227 0.253 4 11.200 0.492 0.190 1.978 1.976 1.977 1.984 1.975 0.007 0.005 0.002 0.002 0.008 0.233 0.154 0.214 5 11.247 0.460 0.225 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.235 0.191 0.236 6 11.230 0.504 0.203 1.973 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.213 0.371 0.225 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.218 15 11.232 0.411 0.213 1.980 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.209 0.381 0.220 1.982 1.974 1.978 1.982 1.973 0.004 0.006 0.007 0.003 0.006 0.241 0.241 0.212 19 11.212 0.411 0.202 1.982 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.233 0.220 21 11.210 0.369 0.227 1.984 1.973 1.977 1.982 1.973 0.002 0.006 0.007 0.003 0.005 0.244 0.242 0.215 23 11.214 0.372 0.283 1.985 1.977 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.218 0.210 0.232 25 11.189 0.364 0.229 1.982 1.972 1.976 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.237 0.226 0.220 26 11.210 0.387 0.216 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.224 0.231 27 11.208 0.389 0.217 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.236 0.226 0.226 28 11.212 0.397 0.209 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.229 0.228 29 11.209 0.392 0.215 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.225 0.226 30 11.210 0.378 0.225 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.234 37 11.201 0.386 0.212 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.006 0.005 0.005 0.230 0.231 0.224 39 11.228 0.431 0.192 1.984 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.228 41 11.206 0.402 0.204 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.194 0.365 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.233 0.229 45 11.190 0.375 0.218 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.227 49 11.166 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.178 0.348 0.232 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 51 11.175 0.338 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 11.174 0.338 0.237 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 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 54 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 0.227 0.226 61 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 63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.230 65 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 67 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 69 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 71 11.148 0.304 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 0.224 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.777 1.883 -0.046 1.663 1.879 1.669 -0.080 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.785 1.884 -0.047 1.702 1.863 1.653 -0.084 -0.140 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.735 1.826 -0.026 1.754 1.738 1.691 -0.100 -0.091 -0.082 0.007 0.005 0.003 0.006 0.004 10 6.780 1.880 -0.045 1.703 1.840 1.672 -0.082 -0.129 -0.088 0.007 0.005 0.006 0.006 0.005 11 6.705 1.836 -0.026 1.742 1.721 1.666 -0.099 -0.090 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.779 1.882 -0.045 1.706 1.851 1.649 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.731 1.716 1.797 -0.094 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.817 1.871 -0.050 1.733 1.759 1.782 -0.098 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.794 1.874 -0.049 1.716 1.738 1.779 -0.090 -0.099 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.793 1.873 -0.047 1.736 1.729 1.771 -0.096 -0.100 -0.105 0.008 0.006 0.005 0.008 0.006 22 6.808 1.875 -0.050 1.716 1.727 1.809 -0.091 -0.099 -0.115 0.009 0.006 0.006 0.008 0.006 24 6.755 1.885 -0.055 1.756 1.706 1.730 -0.103 -0.097 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.811 1.865 -0.046 1.768 1.746 1.757 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.793 1.864 -0.043 1.769 1.711 1.768 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.798 1.864 -0.043 1.762 1.738 1.751 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.043 1.768 1.721 1.766 -0.104 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.810 1.863 -0.045 1.767 1.742 1.761 -0.103 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.816 1.867 -0.048 1.781 1.712 1.779 -0.112 -0.090 -0.110 0.008 0.007 0.007 0.008 0.006 38 6.824 1.860 -0.045 1.756 1.753 1.781 -0.102 -0.105 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.801 1.859 -0.041 1.753 1.745 1.759 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.814 1.862 -0.044 1.756 1.748 1.771 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.814 1.861 -0.044 1.761 1.751 1.763 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.820 1.859 -0.044 1.753 1.752 1.779 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.817 1.860 -0.044 1.755 1.759 1.765 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.769 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.744 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.830 1.858 -0.045 1.768 1.757 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.836 1.858 -0.045 1.771 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.770 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.843 1.859 -0.048 1.767 1.780 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.841 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 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.767 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 1.779 1.775 -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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.656 1.239 0.014 0.226 0.389 0.301 0.056 0.023 0.069 0.073 0.061 0.068 0.060 0.078 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 984 MB siesta: ============================== Begin CG move = 120 ============================== outcoor: Atomic coordinates (fractional): 1.00765250 0.65878530 0.37510934 1 1 Zn 0.50680029 0.66144105 0.37719772 1 2 Zn 1.00971225 0.32405629 0.39089685 1 3 Zn 0.49296124 0.32606346 0.37995959 1 4 Zn 1.00611868 0.99747844 0.37668069 1 5 Zn 0.52292150 0.99672939 0.37644326 1 6 Zn 0.68705378 0.66367739 0.38831270 2 7 O 0.18726081 0.66076450 0.38668875 2 8 O 0.68313002 0.30697285 0.38609419 2 9 O 0.19430087 0.32791390 0.38697718 2 10 O 0.70769105 1.02700675 0.38984858 2 11 O 0.18641776 0.99782698 0.38718004 2 12 O 0.23626634 0.16234945 0.35315848 1 13 Zn 0.43602443 0.15681958 0.35068221 2 14 O 0.74579261 0.82868791 0.35620698 1 15 Zn 0.93689070 0.82989968 0.34993008 2 16 O 0.23938281 0.82916339 0.35596974 1 17 Zn 0.43725313 0.83448639 0.35286243 2 18 O 0.74120086 0.49507845 0.35623293 1 19 Zn 0.93414311 0.48389786 0.35488029 2 20 O 0.23498944 0.49522581 0.35270212 1 21 Zn 0.43500404 0.49351352 0.35191694 2 22 O 0.73448770 0.16081311 0.33540615 1 23 Zn 0.92419773 0.16671599 0.35154524 2 24 O 0.47825250 0.16206571 0.28322567 1 25 Zn 0.99568267 0.82740575 0.28325514 1 26 Zn 0.49366723 0.82883568 0.28640296 1 27 Zn 0.99224674 0.49449340 0.28893083 1 28 Zn 0.49398155 0.49401733 0.28644147 1 29 Zn 0.99525701 0.16292053 0.28590718 1 30 Zn 0.18655164 0.16114515 0.28692581 2 31 O 0.68696412 0.83097021 0.29111119 2 32 O 0.18923665 0.82753568 0.28870772 2 33 O 0.68652039 0.49428142 0.29015331 2 34 O 0.18468825 0.49630026 0.28679857 2 35 O 0.67397739 0.16217152 0.27620241 2 36 O 0.23875580 0.99326804 0.25214093 1 37 Zn 0.43331221 0.99084427 0.25201647 2 38 O 0.73604649 0.66248658 0.25335060 1 39 Zn 0.93102114 0.65919320 0.25319702 2 40 O 0.24375100 0.66164884 0.25213286 1 41 Zn 0.43865364 0.66228301 0.25304010 2 42 O 0.74547062 0.33792456 0.25061872 1 43 Zn 0.93741470 0.32960579 0.25361231 2 44 O 0.23519892 0.32965470 0.25194929 1 45 Zn 0.43028181 0.33171366 0.25186732 2 46 O 0.74432720 0.98468557 0.25048681 1 47 Zn 0.93532115 0.99698500 0.25317783 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 0.79470551 0.18542300 0.41691601 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: 121 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 0.6086 D Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4339 -92231.4374 -92231.4455 0.0321 -3.5097 Dipole moment in unit cell = 0.0000 0.0000 1.0724 D Electric field for dipole correction = -0.000000 -0.000000 -0.000517 Ry/Bohr/e siesta: 2 -92231.4485 -92231.4205 -92231.4287 0.0224 -3.5365 Dipole moment in unit cell = 0.0000 0.0000 0.8423 D Electric field for dipole correction = -0.000000 -0.000000 -0.000406 Ry/Bohr/e siesta: 3 -92231.4318 -92231.4310 -92231.4390 0.0139 -3.5218 Dipole moment in unit cell = 0.0000 0.0000 0.5496 D Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e siesta: 4 -92231.4307 -92231.4284 -92231.4364 0.0067 -3.5113 Dipole moment in unit cell = 0.0000 0.0000 0.5501 D Electric field for dipole correction = -0.000000 -0.000000 -0.000265 Ry/Bohr/e siesta: 5 -92231.4313 -92231.4271 -92231.4352 0.0049 -3.5115 Dipole moment in unit cell = 0.0000 0.0000 0.6267 D Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e siesta: 6 -92231.4291 -92231.4264 -92231.4344 0.0024 -3.5122 Dipole moment in unit cell = 0.0000 0.0000 0.6407 D Electric field for dipole correction = -0.000000 -0.000000 -0.000309 Ry/Bohr/e siesta: 7 -92231.4290 -92231.4264 -92231.4345 0.0022 -3.5127 Dipole moment in unit cell = 0.0000 0.0000 0.6342 D Electric field for dipole correction = -0.000000 -0.000000 -0.000306 Ry/Bohr/e siesta: 8 -92231.4287 -92231.4271 -92231.4352 0.0006 -3.5129 Dipole moment in unit cell = 0.0000 0.0000 0.6305 D Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e siesta: 9 -92231.4287 -92231.4274 -92231.4355 0.0004 -3.5125 Dipole moment in unit cell = 0.0000 0.0000 0.6325 D Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e siesta: E_KS(eV) = -92231.4278 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.556023 -4.780791 -0.269999 ---------------------------------------- Max 1.376902 Res 0.357075 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.362409 constrained Stress-tensor-Voigt (kbar): -21.11 -29.13 -15.01 0.04 -0.35 1.18 (Free)E + p*V (eV/cell) -92190.1646 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 11.228 0.467 0.213 1.978 1.981 1.970 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.235 0.180 0.230 2 11.216 0.473 0.208 1.979 1.981 1.972 1.982 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.174 0.222 3 11.355 0.570 0.188 1.976 1.977 1.977 1.976 1.965 0.008 0.006 0.004 0.008 0.007 0.210 0.229 0.254 4 11.195 0.484 0.194 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.155 0.215 5 11.249 0.460 0.226 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.192 0.237 6 11.229 0.503 0.203 1.973 1.981 1.974 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.241 0.161 0.214 13 11.213 0.371 0.226 1.983 1.972 1.977 1.982 1.972 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.219 15 11.233 0.413 0.211 1.980 1.977 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.206 0.378 0.221 1.982 1.974 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.240 0.212 19 11.211 0.410 0.203 1.981 1.975 1.977 1.982 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.233 0.220 21 11.212 0.373 0.225 1.984 1.973 1.977 1.982 1.974 0.002 0.007 0.007 0.003 0.005 0.243 0.242 0.215 23 11.214 0.372 0.282 1.985 1.977 1.960 1.973 1.978 0.002 0.008 0.006 0.006 0.005 0.217 0.210 0.233 25 11.192 0.368 0.227 1.982 1.972 1.976 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.237 0.226 0.220 26 11.212 0.389 0.215 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.231 27 11.209 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.225 28 11.208 0.392 0.211 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.229 0.227 29 11.210 0.393 0.214 1.982 1.975 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.227 30 11.206 0.371 0.229 1.981 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.234 37 11.202 0.388 0.212 1.983 1.975 1.976 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.225 39 11.227 0.430 0.192 1.984 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.227 41 11.208 0.405 0.202 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.193 0.364 0.228 1.981 1.977 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.228 45 11.190 0.374 0.218 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.195 0.366 0.229 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.235 0.227 49 11.165 0.328 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.178 0.347 0.232 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.227 0.225 51 11.175 0.338 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 52 11.175 0.338 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.226 53 11.166 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 0.223 54 11.177 0.338 0.238 1.981 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.227 61 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 63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 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 69 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 71 11.148 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 0.243 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.882 -0.046 1.664 1.883 1.668 -0.081 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.785 1.884 -0.047 1.704 1.861 1.652 -0.084 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.738 1.826 -0.026 1.757 1.741 1.689 -0.101 -0.092 -0.081 0.008 0.005 0.003 0.006 0.004 10 6.782 1.879 -0.045 1.703 1.839 1.676 -0.083 -0.129 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.708 1.836 -0.027 1.744 1.721 1.669 -0.100 -0.090 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.777 1.883 -0.045 1.704 1.851 1.648 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.873 -0.049 1.731 1.717 1.796 -0.094 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.814 1.871 -0.050 1.731 1.757 1.782 -0.097 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.794 1.874 -0.048 1.716 1.739 1.777 -0.090 -0.099 -0.108 0.008 0.006 0.005 0.008 0.007 20 6.795 1.873 -0.048 1.740 1.728 1.771 -0.097 -0.100 -0.105 0.008 0.006 0.005 0.008 0.006 22 6.809 1.875 -0.051 1.718 1.727 1.810 -0.091 -0.098 -0.115 0.009 0.006 0.006 0.008 0.006 24 6.754 1.884 -0.055 1.755 1.706 1.731 -0.103 -0.097 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.813 1.866 -0.046 1.768 1.748 1.757 -0.104 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.793 1.864 -0.043 1.771 1.709 1.768 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.796 1.864 -0.043 1.760 1.736 1.752 -0.101 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.863 -0.043 1.769 1.722 1.764 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.811 1.863 -0.045 1.768 1.743 1.762 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.813 1.867 -0.047 1.779 1.709 1.779 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.822 1.860 -0.044 1.755 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.801 1.859 -0.041 1.752 1.746 1.759 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.757 1.745 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.761 1.753 1.764 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.818 1.859 -0.043 1.753 1.748 1.780 -0.101 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.818 1.860 -0.044 1.755 1.761 1.765 -0.101 -0.107 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.769 1.755 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.766 1.744 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.770 1.761 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.770 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.843 1.859 -0.048 1.768 1.780 1.773 -0.106 -0.112 -0.109 0.008 0.007 0.007 0.009 0.006 64 6.841 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 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.654 1.238 0.014 0.226 0.389 0.299 0.056 0.023 0.070 0.073 0.061 0.067 0.060 0.077 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 986 MB siesta: ============================== Begin CG move = 121 ============================== outcoor: Atomic coordinates (fractional): 1.00722777 0.65969276 0.37475997 1 1 Zn 0.50601235 0.66176734 0.37707894 1 2 Zn 1.01070796 0.32417596 0.39072538 1 3 Zn 0.49109307 0.32598988 0.37991902 1 4 Zn 1.00557195 0.99727151 0.37688254 1 5 Zn 0.52345889 0.99649656 0.37670927 1 6 Zn 0.68686847 0.66365867 0.38861540 2 7 O 0.18720080 0.66067574 0.38642441 2 8 O 0.68307623 0.30735061 0.38633876 2 9 O 0.19575195 0.32743744 0.38706739 2 10 O 0.70856518 1.02627819 0.39006612 2 11 O 0.18556421 0.99717957 0.38704388 2 12 O 0.23669940 0.16113340 0.35305061 1 13 Zn 0.43662204 0.15628096 0.35057247 2 14 O 0.74539862 0.82794668 0.35616525 1 15 Zn 0.93574067 0.82980975 0.34989417 2 16 O 0.23900945 0.82927601 0.35578231 1 17 Zn 0.43768917 0.83478820 0.35302599 2 18 O 0.74006625 0.49493668 0.35632819 1 19 Zn 0.93400475 0.48399572 0.35521805 2 20 O 0.23554822 0.49477756 0.35281285 1 21 Zn 0.43495661 0.49387792 0.35152158 2 22 O 0.73465314 0.16149899 0.33562328 1 23 Zn 0.92436205 0.16702842 0.35163276 2 24 O 0.47938700 0.16198153 0.28318286 1 25 Zn 0.99551294 0.82734006 0.28332916 1 26 Zn 0.49342720 0.82868475 0.28645137 1 27 Zn 0.99230305 0.49438659 0.28911102 1 28 Zn 0.49387342 0.49401551 0.28565879 1 29 Zn 0.99497251 0.16281602 0.28613375 1 30 Zn 0.18689731 0.16104331 0.28702576 2 31 O 0.68677817 0.83086365 0.29088072 2 32 O 0.18865596 0.82767780 0.28835996 2 33 O 0.68680712 0.49419928 0.29024607 2 34 O 0.18503393 0.49635204 0.28703042 2 35 O 0.67425117 0.16191545 0.27645500 2 36 O 0.23994131 0.99337874 0.25203836 1 37 Zn 0.43366540 0.99085021 0.25202461 2 38 O 0.73626254 0.66214489 0.25332677 1 39 Zn 0.93138768 0.65876391 0.25328080 2 40 O 0.24363956 0.66183159 0.25209010 1 41 Zn 0.43811735 0.66239135 0.25298868 2 42 O 0.74501839 0.33812492 0.25072244 1 43 Zn 0.93707337 0.32969642 0.25357063 2 44 O 0.23519027 0.32946826 0.25193170 1 45 Zn 0.42981690 0.33151394 0.25186498 2 46 O 0.74404223 0.98490891 0.25061957 1 47 Zn 0.93549481 0.99674843 0.25301263 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 0.79463580 0.18574671 0.41695179 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: 122 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 0.6682 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4427 -92231.4281 -92231.4362 0.0250 -3.5187 Dipole moment in unit cell = -0.0000 -0.0000 -0.2524 D Electric field for dipole correction = 0.000000 0.000000 0.000122 Ry/Bohr/e siesta: 2 -92231.4809 -92231.4333 -92231.4414 0.0289 -3.5055 Dipole moment in unit cell = 0.0000 0.0000 0.4721 D Electric field for dipole correction = -0.000000 -0.000000 -0.000228 Ry/Bohr/e siesta: 3 -92231.4412 -92231.4313 -92231.4397 0.0190 -3.5115 Dipole moment in unit cell = 0.0000 0.0000 0.4610 D Electric field for dipole correction = -0.000000 -0.000000 -0.000222 Ry/Bohr/e siesta: 4 -92231.4409 -92231.4329 -92231.4410 0.0149 -3.5107 Dipole moment in unit cell = 0.0000 0.0000 0.6448 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 5 -92231.4409 -92231.4360 -92231.4442 0.0043 -3.5151 Dipole moment in unit cell = 0.0000 0.0000 0.6107 D Electric field for dipole correction = -0.000000 -0.000000 -0.000294 Ry/Bohr/e siesta: 6 -92231.4399 -92231.4372 -92231.4453 0.0023 -3.5145 Dipole moment in unit cell = 0.0000 0.0000 0.6063 D Electric field for dipole correction = -0.000000 -0.000000 -0.000292 Ry/Bohr/e siesta: 7 -92231.4397 -92231.4378 -92231.4459 0.0018 -3.5147 Dipole moment in unit cell = 0.0000 0.0000 0.6082 D Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e siesta: 8 -92231.4396 -92231.4387 -92231.4467 0.0005 -3.5146 Dipole moment in unit cell = 0.0000 0.0000 0.6021 D Electric field for dipole correction = -0.000000 -0.000000 -0.000290 Ry/Bohr/e siesta: 9 -92231.4395 -92231.4386 -92231.4467 0.0004 -3.5144 Dipole moment in unit cell = 0.0000 0.0000 0.6007 D Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e siesta: E_KS(eV) = -92231.4392 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.860587 -4.644702 -0.345124 ---------------------------------------- Max 1.375470 Res 0.350927 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.246533 constrained Stress-tensor-Voigt (kbar): -20.80 -29.23 -15.08 0.06 -0.33 1.18 (Free)E + p*V (eV/cell) -92190.2675 Target enthalpy (eV/cell) -92231.4473 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 0.465 0.213 1.978 1.981 1.970 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.235 0.180 0.230 2 11.216 0.473 0.208 1.979 1.980 1.973 1.982 1.971 0.007 0.004 0.002 0.002 0.008 0.232 0.173 0.222 3 11.353 0.570 0.187 1.976 1.977 1.977 1.976 1.966 0.008 0.006 0.004 0.007 0.007 0.211 0.227 0.253 4 11.199 0.490 0.191 1.978 1.977 1.976 1.984 1.974 0.007 0.005 0.002 0.002 0.008 0.233 0.154 0.215 5 11.248 0.460 0.225 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.236 0.191 0.236 6 11.229 0.504 0.203 1.973 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.214 13 11.213 0.371 0.226 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.219 15 11.232 0.411 0.212 1.980 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.208 0.380 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.241 0.212 19 11.211 0.411 0.203 1.981 1.975 1.977 1.983 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.233 0.220 21 11.210 0.370 0.226 1.984 1.973 1.977 1.982 1.973 0.002 0.007 0.007 0.003 0.005 0.243 0.242 0.215 23 11.214 0.372 0.282 1.985 1.977 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.232 25 11.189 0.365 0.228 1.982 1.972 1.976 1.981 1.975 0.004 0.006 0.007 0.004 0.006 0.237 0.226 0.220 26 11.210 0.387 0.216 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.238 0.224 0.231 27 11.208 0.389 0.217 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.225 28 11.211 0.396 0.209 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.229 0.228 29 11.209 0.393 0.215 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.225 0.226 30 11.209 0.376 0.226 1.981 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.234 37 11.201 0.387 0.212 1.983 1.975 1.976 1.981 1.976 0.004 0.006 0.006 0.005 0.005 0.230 0.231 0.224 39 11.228 0.431 0.192 1.984 1.975 1.975 1.981 1.976 0.004 0.006 0.007 0.006 0.006 0.225 0.233 0.228 41 11.206 0.402 0.204 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.193 0.365 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.233 0.228 45 11.190 0.374 0.218 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.235 0.227 49 11.166 0.327 0.243 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.224 50 11.178 0.348 0.232 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 51 11.175 0.338 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 11.174 0.338 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.226 53 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 54 11.176 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 0.227 0.227 61 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 63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.230 65 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 67 11.157 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 69 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 71 11.148 0.304 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 0.243 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 0.482 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 0.224 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.777 1.883 -0.046 1.663 1.880 1.669 -0.081 -0.141 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.785 1.884 -0.047 1.702 1.863 1.652 -0.084 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.736 1.826 -0.026 1.754 1.739 1.690 -0.101 -0.092 -0.082 0.007 0.005 0.003 0.006 0.004 10 6.780 1.880 -0.045 1.703 1.840 1.673 -0.083 -0.129 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.706 1.836 -0.026 1.743 1.721 1.667 -0.099 -0.090 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.778 1.882 -0.045 1.705 1.851 1.649 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.731 1.716 1.797 -0.094 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.816 1.871 -0.050 1.732 1.758 1.781 -0.098 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.794 1.874 -0.049 1.716 1.738 1.778 -0.090 -0.099 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.793 1.873 -0.048 1.737 1.729 1.771 -0.097 -0.100 -0.105 0.008 0.006 0.005 0.008 0.006 22 6.808 1.875 -0.050 1.717 1.727 1.809 -0.091 -0.099 -0.115 0.009 0.006 0.006 0.008 0.006 24 6.754 1.884 -0.055 1.756 1.706 1.730 -0.103 -0.097 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.812 1.865 -0.046 1.768 1.746 1.757 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.793 1.864 -0.043 1.770 1.710 1.768 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.797 1.864 -0.043 1.761 1.738 1.752 -0.101 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.043 1.768 1.721 1.766 -0.104 -0.101 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.810 1.863 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.816 1.867 -0.047 1.780 1.711 1.779 -0.111 -0.090 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.823 1.860 -0.045 1.756 1.752 1.781 -0.102 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.801 1.859 -0.041 1.753 1.745 1.759 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.814 1.862 -0.044 1.756 1.747 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.861 -0.044 1.761 1.751 1.763 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.819 1.859 -0.044 1.753 1.751 1.779 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.817 1.860 -0.044 1.755 1.760 1.765 -0.101 -0.107 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.832 1.858 -0.045 1.769 1.756 1.779 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.767 1.744 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.830 1.858 -0.045 1.768 1.757 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.836 1.858 -0.045 1.771 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.770 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.045 1.769 1.760 1.780 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 6.841 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 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.860 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.656 1.238 0.014 0.226 0.389 0.300 0.056 0.023 0.069 0.073 0.061 0.068 0.060 0.078 mulliken: Qtot = 867.000 cgvc: Finished line minimization 47. Mean atomic displacement = 0.0150 * Maximum dynamic memory allocated = 987 MB siesta: ============================== Begin CG move = 122 ============================== outcoor: Atomic coordinates (fractional): 1.00736037 0.65918779 0.37526538 1 1 Zn 0.50611243 0.66172188 0.37709816 1 2 Zn 1.00920400 0.32395897 0.39090631 1 3 Zn 0.49414465 0.32582037 0.37988648 1 4 Zn 1.00626579 0.99744107 0.37683153 1 5 Zn 0.52279339 0.99670205 0.37655112 1 6 Zn 0.68753450 0.66348507 0.38825038 2 7 O 0.18757944 0.66066811 0.38675948 2 8 O 0.68384398 0.30738515 0.38609334 2 9 O 0.19398139 0.32822907 0.38696333 2 10 O 0.70788751 1.02660927 0.38989833 2 11 O 0.18628586 0.99779725 0.38714544 2 12 O 0.23632865 0.16186490 0.35314996 1 13 Zn 0.43600591 0.15716031 0.35070121 2 14 O 0.74567304 0.82860323 0.35620818 1 15 Zn 0.93627897 0.82953392 0.34995662 2 16 O 0.23938302 0.82937512 0.35595040 1 17 Zn 0.43757407 0.83422414 0.35289940 2 18 O 0.74173849 0.49494625 0.35623499 1 19 Zn 0.93422796 0.48399318 0.35493412 2 20 O 0.23516554 0.49518458 0.35276582 1 21 Zn 0.43471450 0.49361541 0.35205992 2 22 O 0.73463520 0.16112245 0.33531036 1 23 Zn 0.92402839 0.16676379 0.35153179 2 24 O 0.47760447 0.16199630 0.28314884 1 25 Zn 0.99568190 0.82729789 0.28339609 1 26 Zn 0.49357288 0.82881080 0.28640394 1 27 Zn 0.99236350 0.49455865 0.28887425 1 28 Zn 0.49380925 0.49398180 0.28664673 1 29 Zn 0.99519124 0.16289424 0.28599478 1 30 Zn 0.18674816 0.16113385 0.28698329 2 31 O 0.68695938 0.83106057 0.29105745 2 32 O 0.18907168 0.82746115 0.28865900 2 33 O 0.68677300 0.49415525 0.29017867 2 34 O 0.18472222 0.49649792 0.28688374 2 35 O 0.67360553 0.16209442 0.27621061 2 36 O 0.23820611 0.99314150 0.25211269 1 37 Zn 0.43296895 0.99078117 0.25202037 2 38 O 0.73589462 0.66234779 0.25337074 1 39 Zn 0.93106508 0.65923765 0.25317915 2 40 O 0.24397208 0.66187369 0.25210980 1 41 Zn 0.43868727 0.66194421 0.25312262 2 42 O 0.74514152 0.33803354 0.25069211 1 43 Zn 0.93724787 0.32969954 0.25353507 2 44 O 0.23526194 0.32958514 0.25190190 1 45 Zn 0.43023383 0.33217513 0.25195781 2 46 O 0.74408718 0.98491091 0.25051358 1 47 Zn 0.93543935 0.99692359 0.25309961 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 0.79446940 0.18540899 0.41680511 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: 123 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 0.5514 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 -92231.4620 -92231.4489 -92231.4569 0.0319 -3.5101 Dipole moment in unit cell = 0.0000 0.0000 1.5996 D Electric field for dipole correction = -0.000000 -0.000000 -0.000771 Ry/Bohr/e siesta: 2 -92231.4998 -92231.4484 -92231.4565 0.0347 -3.5581 Dipole moment in unit cell = 0.0000 0.0000 0.8261 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: 3 -92231.4603 -92231.4511 -92231.4591 0.0227 -3.5179 Dipole moment in unit cell = 0.0000 0.0000 0.8134 D Electric field for dipole correction = -0.000000 -0.000000 -0.000392 Ry/Bohr/e siesta: 4 -92231.4602 -92231.4512 -92231.4592 0.0226 -3.5174 Dipole moment in unit cell = 0.0000 0.0000 0.5949 D Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e siesta: 5 -92231.4602 -92231.4553 -92231.4634 0.0056 -3.5082 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: 6 -92231.4595 -92231.4563 -92231.4644 0.0031 -3.5093 Dipole moment in unit cell = 0.0000 0.0000 0.6306 D Electric field for dipole correction = -0.000000 -0.000000 -0.000304 Ry/Bohr/e siesta: 7 -92231.4589 -92231.4569 -92231.4650 0.0011 -3.5138 Dipole moment in unit cell = 0.0000 0.0000 0.6030 D Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e siesta: 8 -92231.4588 -92231.4575 -92231.4656 0.0009 -3.5117 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: 9 -92231.4587 -92231.4576 -92231.4657 0.0006 -3.5120 Dipole moment in unit cell = 0.0000 0.0000 0.6338 D Electric field for dipole correction = -0.000000 -0.000000 -0.000305 Ry/Bohr/e siesta: 10 -92231.4587 -92231.4581 -92231.4662 0.0003 -3.5123 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: E_KS(eV) = -92231.4581 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.549953 -4.782203 -0.371567 ---------------------------------------- Max 1.376251 Res 0.352833 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.301535 constrained Stress-tensor-Voigt (kbar): -20.98 -29.09 -15.07 0.05 -0.32 1.22 (Free)E + p*V (eV/cell) -92190.2643 Target enthalpy (eV/cell) -92231.4662 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 0.468 0.212 1.978 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.235 0.179 0.230 2 11.215 0.473 0.207 1.979 1.980 1.972 1.982 1.971 0.007 0.004 0.001 0.002 0.008 0.232 0.173 0.223 3 11.355 0.570 0.188 1.976 1.977 1.977 1.976 1.965 0.008 0.006 0.005 0.008 0.007 0.210 0.229 0.254 4 11.194 0.484 0.194 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.154 0.215 5 11.250 0.462 0.225 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.236 0.191 0.237 6 11.230 0.506 0.202 1.973 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.214 13 11.213 0.371 0.225 1.983 1.973 1.977 1.982 1.972 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.219 15 11.231 0.411 0.212 1.980 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.208 0.379 0.220 1.982 1.974 1.978 1.982 1.973 0.004 0.006 0.007 0.003 0.006 0.241 0.240 0.212 19 11.209 0.407 0.204 1.981 1.975 1.977 1.982 1.974 0.004 0.007 0.007 0.005 0.006 0.226 0.233 0.221 21 11.211 0.371 0.225 1.984 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.003 0.005 0.244 0.242 0.215 23 11.215 0.373 0.282 1.985 1.977 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.233 25 11.192 0.369 0.227 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.226 0.220 26 11.212 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.231 27 11.209 0.390 0.217 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.225 28 11.208 0.394 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.233 0.229 0.227 29 11.210 0.393 0.215 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.225 0.227 30 11.207 0.373 0.227 1.981 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.234 37 11.202 0.387 0.212 1.983 1.975 1.976 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.225 39 11.227 0.431 0.192 1.984 1.975 1.975 1.981 1.976 0.004 0.007 0.007 0.006 0.006 0.225 0.233 0.227 41 11.207 0.404 0.203 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.193 0.364 0.229 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.228 45 11.191 0.375 0.218 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.195 0.366 0.229 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.235 0.227 49 11.166 0.328 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.178 0.347 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 51 11.175 0.338 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 52 11.174 0.338 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.226 53 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 0.223 54 11.177 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 0.227 0.227 61 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 63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.230 65 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 67 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 69 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 71 11.148 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.778 1.882 -0.046 1.662 1.884 1.669 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.784 1.885 -0.047 1.703 1.861 1.651 -0.084 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.740 1.826 -0.027 1.758 1.743 1.690 -0.102 -0.093 -0.081 0.008 0.005 0.003 0.006 0.004 10 6.781 1.878 -0.044 1.702 1.840 1.676 -0.083 -0.129 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.707 1.835 -0.026 1.743 1.721 1.668 -0.099 -0.090 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.778 1.883 -0.045 1.705 1.851 1.648 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.873 -0.049 1.731 1.717 1.796 -0.094 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.814 1.871 -0.050 1.732 1.756 1.781 -0.098 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.795 1.874 -0.049 1.716 1.739 1.779 -0.090 -0.099 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.796 1.873 -0.048 1.740 1.729 1.771 -0.098 -0.100 -0.105 0.008 0.006 0.005 0.008 0.006 22 6.809 1.874 -0.051 1.718 1.728 1.809 -0.092 -0.098 -0.115 0.009 0.006 0.006 0.008 0.006 24 6.754 1.884 -0.055 1.756 1.706 1.730 -0.103 -0.097 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.812 1.866 -0.046 1.768 1.748 1.758 -0.104 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.793 1.864 -0.043 1.770 1.710 1.768 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.797 1.864 -0.043 1.761 1.737 1.752 -0.101 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.863 -0.043 1.768 1.722 1.765 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.811 1.863 -0.045 1.767 1.743 1.761 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.813 1.867 -0.047 1.779 1.709 1.779 -0.111 -0.089 -0.110 0.008 0.007 0.007 0.008 0.006 38 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 40 6.801 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.757 1.745 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.761 1.752 1.764 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.818 1.859 -0.044 1.753 1.748 1.780 -0.101 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.817 1.860 -0.044 1.755 1.760 1.765 -0.101 -0.107 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.833 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 56 6.825 1.858 -0.045 1.766 1.744 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.770 1.761 1.778 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.045 1.770 1.760 1.780 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 6.841 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 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.652 1.234 0.014 0.226 0.390 0.298 0.057 0.023 0.070 0.073 0.061 0.068 0.060 0.078 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 988 MB siesta: ============================== Begin CG move = 123 ============================== outcoor: Atomic coordinates (fractional): 1.00757254 0.65837984 0.37607403 1 1 Zn 0.50627257 0.66164915 0.37712892 1 2 Zn 1.00679767 0.32361178 0.39119580 1 3 Zn 0.49902720 0.32554915 0.37983441 1 4 Zn 1.00737593 0.99771238 0.37674991 1 5 Zn 0.52172860 0.99703083 0.37629809 1 6 Zn 0.68860014 0.66320731 0.38766636 2 7 O 0.18818525 0.66065590 0.38729561 2 8 O 0.68507239 0.30744041 0.38570065 2 9 O 0.19114848 0.32949568 0.38679684 2 10 O 0.70680322 1.02713901 0.38962987 2 11 O 0.18744050 0.99878554 0.38730794 2 12 O 0.23573545 0.16303530 0.35330893 1 13 Zn 0.43502011 0.15856726 0.35090719 2 14 O 0.74611211 0.82965370 0.35627687 1 15 Zn 0.93714024 0.82909259 0.35005652 2 16 O 0.23998072 0.82953369 0.35621935 1 17 Zn 0.43738990 0.83332164 0.35269687 2 18 O 0.74441406 0.49496157 0.35608586 1 19 Zn 0.93458508 0.48398911 0.35447982 2 20 O 0.23455325 0.49583581 0.35269058 1 21 Zn 0.43432713 0.49319540 0.35292127 2 22 O 0.73460651 0.16051999 0.33480968 1 23 Zn 0.92349454 0.16634040 0.35137024 2 24 O 0.47475242 0.16201993 0.28309442 1 25 Zn 0.99595224 0.82723042 0.28350316 1 26 Zn 0.49380598 0.82901246 0.28632805 1 27 Zn 0.99246022 0.49483396 0.28849543 1 28 Zn 0.49370657 0.49392785 0.28822743 1 29 Zn 0.99554122 0.16301938 0.28577244 1 30 Zn 0.18650952 0.16127870 0.28691534 2 31 O 0.68724931 0.83137564 0.29134023 2 32 O 0.18973682 0.82711451 0.28913746 2 33 O 0.68671842 0.49408481 0.29007082 2 34 O 0.18422349 0.49673132 0.28664904 2 35 O 0.67257252 0.16238077 0.27581959 2 36 O 0.23542979 0.99276191 0.25223161 1 37 Zn 0.43185463 0.99067071 0.25201360 2 38 O 0.73530594 0.66267243 0.25344110 1 39 Zn 0.93054892 0.65999565 0.25301652 2 40 O 0.24450411 0.66194105 0.25214133 1 41 Zn 0.43959914 0.66122879 0.25333691 2 42 O 0.74533853 0.33788734 0.25064359 1 43 Zn 0.93752707 0.32970452 0.25347818 2 44 O 0.23537662 0.32977214 0.25185422 1 45 Zn 0.43090091 0.33323303 0.25210635 2 46 O 0.74415910 0.98491409 0.25034399 1 47 Zn 0.93535060 0.99720383 0.25323876 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 0.79420316 0.18486863 0.41657043 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: 124 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 0.6226 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 -92231.4285 -92231.4025 -92231.4106 0.0329 -3.5081 Dipole moment in unit cell = 0.0000 0.0000 1.3917 D Electric field for dipole correction = -0.000000 -0.000000 -0.000671 Ry/Bohr/e siesta: 2 -92231.4570 -92231.4084 -92231.4165 0.0335 -3.5324 Dipole moment in unit cell = 0.0000 0.0000 0.9130 D Electric field for dipole correction = -0.000000 -0.000000 -0.000440 Ry/Bohr/e siesta: 3 -92231.4239 -92231.4096 -92231.4176 0.0190 -3.5136 Dipole moment in unit cell = 0.0000 0.0000 0.7601 D Electric field for dipole correction = -0.000000 -0.000000 -0.000366 Ry/Bohr/e siesta: 4 -92231.4221 -92231.4115 -92231.4195 0.0155 -3.5078 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: 5 -92231.4242 -92231.4147 -92231.4228 0.0069 -3.5023 Dipole moment in unit cell = 0.0000 0.0000 0.6910 D Electric field for dipole correction = -0.000000 -0.000000 -0.000333 Ry/Bohr/e siesta: 6 -92231.4220 -92231.4168 -92231.4249 0.0044 -3.5092 Dipole moment in unit cell = 0.0000 0.0000 0.6798 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 7 -92231.4217 -92231.4176 -92231.4257 0.0017 -3.5115 Dipole moment in unit cell = 0.0000 0.0000 0.6829 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: 8 -92231.4212 -92231.4191 -92231.4272 0.0012 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 0.6711 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 9 -92231.4212 -92231.4192 -92231.4273 0.0011 -3.5083 Dipole moment in unit cell = 0.0000 0.0000 0.6782 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: 10 -92231.4213 -92231.4201 -92231.4282 0.0006 -3.5088 Dipole moment in unit cell = 0.0000 0.0000 0.6789 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: 11 -92231.4213 -92231.4202 -92231.4283 0.0006 -3.5088 Dipole moment in unit cell = 0.0000 0.0000 0.6794 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: 12 -92231.4212 -92231.4207 -92231.4288 0.0002 -3.5083 Dipole moment in unit cell = 0.0000 0.0000 0.6779 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: E_KS(eV) = -92231.4208 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.486031 -5.035280 -0.137330 ---------------------------------------- Max 1.377894 Res 0.359942 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.535767 constrained Stress-tensor-Voigt (kbar): -21.32 -28.87 -14.94 0.08 -0.32 1.29 (Free)E + p*V (eV/cell) -92190.2386 Target enthalpy (eV/cell) -92231.4290 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 11.230 0.474 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.178 0.229 2 11.215 0.473 0.207 1.979 1.981 1.972 1.983 1.972 0.007 0.004 0.001 0.002 0.008 0.231 0.172 0.223 3 11.360 0.570 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.008 0.007 0.210 0.232 0.256 4 11.188 0.475 0.199 1.977 1.978 1.975 1.982 1.974 0.008 0.005 0.002 0.003 0.009 0.233 0.155 0.215 5 11.254 0.466 0.224 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.236 0.191 0.237 6 11.232 0.509 0.201 1.974 1.981 1.975 1.977 1.975 0.007 0.004 0.003 0.004 0.009 0.241 0.160 0.214 13 11.212 0.372 0.225 1.983 1.972 1.977 1.982 1.972 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.219 15 11.230 0.411 0.211 1.980 1.977 1.976 1.982 1.973 0.004 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.206 0.379 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.241 0.240 0.212 19 11.206 0.401 0.208 1.981 1.976 1.977 1.982 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.222 21 11.211 0.373 0.224 1.984 1.972 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.244 0.242 0.214 23 11.215 0.374 0.282 1.985 1.977 1.960 1.973 1.978 0.002 0.008 0.006 0.006 0.005 0.216 0.210 0.233 25 11.197 0.375 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.238 0.226 0.219 26 11.214 0.393 0.213 1.980 1.976 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.231 27 11.211 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.238 0.226 0.225 28 11.204 0.390 0.212 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.232 0.228 0.227 29 11.211 0.394 0.214 1.982 1.974 1.977 1.979 1.975 0.004 0.005 0.006 0.005 0.006 0.235 0.226 0.228 30 11.206 0.369 0.230 1.981 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.237 0.223 0.234 37 11.204 0.388 0.212 1.983 1.974 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.225 39 11.226 0.430 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.007 0.007 0.006 0.006 0.225 0.233 0.227 41 11.210 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 0.225 43 11.192 0.363 0.229 1.980 1.977 1.975 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.227 45 11.192 0.376 0.217 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.006 0.005 0.006 0.229 0.230 0.224 47 11.197 0.367 0.229 1.981 1.976 1.975 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.235 0.228 49 11.166 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 0.223 50 11.177 0.347 0.233 1.980 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.233 0.228 0.224 51 11.175 0.339 0.237 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 52 11.174 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.226 53 11.166 0.332 0.240 1.980 1.975 1.976 1.980 1.974 0.005 0.005 0.006 0.004 0.006 0.232 0.227 0.223 54 11.178 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 0.227 61 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 63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 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 0.229 69 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 71 11.147 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.880 -0.045 1.660 1.889 1.669 -0.080 -0.142 -0.080 0.007 0.005 0.005 0.006 0.005 8 6.781 1.886 -0.047 1.704 1.858 1.649 -0.084 -0.138 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.748 1.827 -0.028 1.765 1.748 1.688 -0.104 -0.095 -0.080 0.008 0.005 0.004 0.006 0.005 10 6.781 1.875 -0.043 1.701 1.839 1.680 -0.083 -0.129 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.708 1.834 -0.026 1.744 1.722 1.670 -0.099 -0.090 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.777 1.884 -0.046 1.704 1.851 1.647 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.798 1.873 -0.048 1.731 1.718 1.793 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.811 1.871 -0.050 1.731 1.753 1.781 -0.097 -0.105 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.796 1.874 -0.049 1.715 1.740 1.779 -0.090 -0.099 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.800 1.873 -0.049 1.745 1.729 1.772 -0.099 -0.101 -0.104 0.008 0.006 0.005 0.008 0.007 22 6.811 1.874 -0.051 1.720 1.729 1.807 -0.092 -0.098 -0.115 0.009 0.007 0.005 0.008 0.007 24 6.753 1.884 -0.055 1.756 1.705 1.730 -0.103 -0.097 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.814 1.867 -0.047 1.767 1.750 1.758 -0.104 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.793 1.864 -0.043 1.771 1.708 1.768 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.796 1.865 -0.043 1.760 1.734 1.754 -0.101 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.863 -0.043 1.767 1.724 1.763 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.812 1.863 -0.045 1.768 1.744 1.761 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.808 1.868 -0.047 1.776 1.704 1.778 -0.110 -0.087 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.818 1.860 -0.044 1.750 1.748 1.783 -0.100 -0.103 -0.110 0.008 0.006 0.006 0.008 0.006 40 6.801 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.808 1.862 -0.043 1.757 1.741 1.767 -0.100 -0.103 -0.107 0.007 0.006 0.006 0.008 0.006 44 6.817 1.861 -0.044 1.761 1.753 1.765 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 46 6.815 1.860 -0.043 1.752 1.744 1.780 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.005 48 6.817 1.860 -0.044 1.755 1.761 1.764 -0.101 -0.107 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.046 1.771 1.753 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.825 1.858 -0.045 1.766 1.744 1.783 -0.105 -0.105 -0.108 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.770 1.762 1.778 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.837 1.858 -0.046 1.771 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.837 1.858 -0.046 1.770 1.760 1.780 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -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 6.843 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 72 6.842 1.859 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110 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 -0.052 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 1.721 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 1.874 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 1.875 1.642 -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 -0.038 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 1.874 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 2.648 1.227 0.015 0.225 0.391 0.295 0.058 0.024 0.073 0.073 0.062 0.068 0.060 0.078 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 988 MB siesta: ============================== Begin CG move = 124 ============================== outcoor: Atomic coordinates (fractional): 1.00738538 0.65909256 0.37536069 1 1 Zn 0.50613131 0.66171331 0.37710179 1 2 Zn 1.00892037 0.32391805 0.39094043 1 3 Zn 0.49472015 0.32578840 0.37988034 1 4 Zn 1.00639664 0.99747305 0.37682191 1 5 Zn 0.52266789 0.99674080 0.37652130 1 6 Zn 0.68766010 0.66345233 0.38818154 2 7 O 0.18765084 0.66066667 0.38682268 2 8 O 0.68398877 0.30739166 0.38604705 2 9 O 0.19364747 0.32837836 0.38694371 2 10 O 0.70775970 1.02667171 0.38986669 2 11 O 0.18642196 0.99791374 0.38716460 2 12 O 0.23625873 0.16200285 0.35316870 1 13 Zn 0.43588972 0.15732614 0.35072549 2 14 O 0.74572479 0.82872705 0.35621628 1 15 Zn 0.93638048 0.82948190 0.34996839 2 16 O 0.23945347 0.82939381 0.35598210 1 17 Zn 0.43755236 0.83411776 0.35287553 2 18 O 0.74205385 0.49494806 0.35621741 1 19 Zn 0.93427005 0.48399270 0.35488057 2 20 O 0.23509337 0.49526134 0.35275696 1 21 Zn 0.43466884 0.49356591 0.35216145 2 22 O 0.73463182 0.16105144 0.33525134 1 23 Zn 0.92396547 0.16671389 0.35151275 2 24 O 0.47726830 0.16199909 0.28314243 1 25 Zn 0.99571377 0.82728994 0.28340871 1 26 Zn 0.49360036 0.82883457 0.28639499 1 27 Zn 0.99237490 0.49459110 0.28882960 1 28 Zn 0.49379714 0.49397544 0.28683304 1 29 Zn 0.99523250 0.16290899 0.28596858 1 30 Zn 0.18672003 0.16115092 0.28697528 2 31 O 0.68699355 0.83109771 0.29109078 2 32 O 0.18915008 0.82742029 0.28871539 2 33 O 0.68676657 0.49414695 0.29016596 2 34 O 0.18466344 0.49652543 0.28685607 2 35 O 0.67348377 0.16212817 0.27616453 2 36 O 0.23787887 0.99309676 0.25212670 1 37 Zn 0.43283760 0.99076815 0.25201958 2 38 O 0.73582523 0.66238605 0.25337904 1 39 Zn 0.93100424 0.65932700 0.25315998 2 40 O 0.24403479 0.66188163 0.25211352 1 41 Zn 0.43879475 0.66185989 0.25314788 2 42 O 0.74516474 0.33801631 0.25068639 1 43 Zn 0.93728078 0.32970012 0.25352837 2 44 O 0.23527546 0.32960718 0.25189628 1 45 Zn 0.43031246 0.33229982 0.25197532 2 46 O 0.74409566 0.98491128 0.25049359 1 47 Zn 0.93542889 0.99695662 0.25311601 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 0.79443802 0.18534530 0.41677745 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: 125 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 0.7943 D Electric field for dipole correction = -0.000000 -0.000000 -0.000383 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4658 -92231.4678 -92231.4760 0.0342 -3.5169 Dipole moment in unit cell = -0.0000 -0.0000 -1.1515 D Electric field for dipole correction = 0.000000 0.000000 0.000555 Ry/Bohr/e siesta: 2 -92231.6119 -92231.4376 -92231.4457 0.0520 -3.5486 Dipole moment in unit cell = 0.0000 0.0000 0.4356 D Electric field for dipole correction = -0.000000 -0.000000 -0.000210 Ry/Bohr/e siesta: 3 -92231.4625 -92231.4665 -92231.4751 0.0273 -3.5074 Dipole moment in unit cell = 0.0000 0.0000 0.4311 D Electric field for dipole correction = -0.000000 -0.000000 -0.000208 Ry/Bohr/e siesta: 4 -92231.4623 -92231.4661 -92231.4742 0.0258 -3.5076 Dipole moment in unit cell = 0.0000 0.0000 0.6715 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: 5 -92231.4626 -92231.4562 -92231.4644 0.0083 -3.5177 Dipole moment in unit cell = 0.0000 0.0000 0.5965 D Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e siesta: 6 -92231.4608 -92231.4567 -92231.4648 0.0067 -3.5126 Dipole moment in unit cell = 0.0000 0.0000 0.6429 D Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e siesta: 7 -92231.4595 -92231.4559 -92231.4641 0.0017 -3.5092 Dipole moment in unit cell = 0.0000 0.0000 0.7124 D Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e siesta: 8 -92231.4593 -92231.4564 -92231.4645 0.0024 -3.5126 Dipole moment in unit cell = 0.0000 0.0000 0.6445 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 9 -92231.4590 -92231.4569 -92231.4650 0.0011 -3.5118 Dipole moment in unit cell = 0.0000 0.0000 0.6497 D Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e siesta: 10 -92231.4590 -92231.4574 -92231.4655 0.0008 -3.5119 Dipole moment in unit cell = 0.0000 0.0000 0.6386 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 11 -92231.4590 -92231.4578 -92231.4659 0.0005 -3.5114 Dipole moment in unit cell = 0.0000 0.0000 0.6383 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 12 -92231.4590 -92231.4584 -92231.4665 0.0002 -3.5118 Dipole moment in unit cell = 0.0000 0.0000 0.6383 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: E_KS(eV) = -92231.4584 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.464135 -4.811197 -0.362596 ---------------------------------------- Max 1.376583 Res 0.353566 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.397693 constrained Stress-tensor-Voigt (kbar): -21.02 -29.06 -15.04 0.05 -0.32 1.22 (Free)E + p*V (eV/cell) -92190.2803 Target enthalpy (eV/cell) -92231.4665 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 0.469 0.211 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.235 0.179 0.230 2 11.215 0.473 0.207 1.979 1.981 1.972 1.982 1.971 0.007 0.004 0.001 0.002 0.008 0.232 0.173 0.223 3 11.356 0.570 0.188 1.976 1.977 1.977 1.976 1.965 0.008 0.006 0.005 0.008 0.007 0.210 0.229 0.254 4 11.194 0.483 0.195 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.155 0.215 5 11.251 0.463 0.225 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.236 0.191 0.237 6 11.231 0.506 0.202 1.973 1.981 1.975 1.977 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.160 0.214 13 11.212 0.372 0.225 1.983 1.973 1.977 1.982 1.972 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.219 15 11.231 0.411 0.212 1.980 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.207 0.379 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.240 0.212 19 11.209 0.406 0.205 1.981 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.221 21 11.211 0.371 0.225 1.984 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.003 0.005 0.244 0.242 0.215 23 11.215 0.373 0.282 1.985 1.977 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.233 25 11.193 0.370 0.226 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.226 0.220 26 11.212 0.390 0.215 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.231 27 11.209 0.390 0.217 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.226 0.225 28 11.208 0.393 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.232 0.228 0.227 29 11.210 0.393 0.214 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.226 0.227 30 11.207 0.373 0.228 1.981 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.237 0.223 0.234 37 11.203 0.388 0.212 1.983 1.975 1.976 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.225 39 11.227 0.431 0.192 1.984 1.975 1.975 1.981 1.976 0.004 0.007 0.007 0.006 0.006 0.225 0.233 0.227 41 11.208 0.405 0.202 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.193 0.364 0.229 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.228 45 11.191 0.375 0.218 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.195 0.366 0.229 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.235 0.227 49 11.166 0.328 0.242 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.178 0.347 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 51 11.175 0.338 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 52 11.174 0.338 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.226 53 11.167 0.331 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 54 11.177 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 0.227 0.227 61 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 63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.230 65 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 67 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 69 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 71 11.148 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.778 1.882 -0.046 1.662 1.884 1.669 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.783 1.885 -0.047 1.703 1.861 1.651 -0.084 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.741 1.827 -0.027 1.759 1.743 1.690 -0.102 -0.093 -0.081 0.008 0.005 0.004 0.006 0.004 10 6.781 1.878 -0.044 1.702 1.839 1.677 -0.083 -0.129 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.707 1.835 -0.026 1.743 1.721 1.668 -0.099 -0.090 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.778 1.883 -0.046 1.705 1.851 1.648 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.873 -0.049 1.731 1.717 1.796 -0.094 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.814 1.871 -0.050 1.731 1.756 1.781 -0.098 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.795 1.874 -0.049 1.716 1.739 1.779 -0.090 -0.099 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.797 1.873 -0.048 1.741 1.729 1.771 -0.098 -0.100 -0.105 0.008 0.006 0.005 0.008 0.006 22 6.809 1.874 -0.051 1.719 1.728 1.809 -0.092 -0.098 -0.115 0.009 0.006 0.006 0.008 0.006 24 6.754 1.884 -0.055 1.756 1.706 1.730 -0.103 -0.097 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.813 1.866 -0.047 1.768 1.748 1.758 -0.104 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.793 1.864 -0.043 1.770 1.709 1.768 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.797 1.864 -0.043 1.761 1.736 1.753 -0.101 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.863 -0.043 1.768 1.723 1.765 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.811 1.863 -0.045 1.768 1.743 1.761 -0.104 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 36 6.812 1.867 -0.047 1.778 1.708 1.779 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.821 1.860 -0.044 1.753 1.750 1.782 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.801 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.811 1.862 -0.044 1.757 1.745 1.769 -0.100 -0.103 -0.107 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.761 1.752 1.764 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.817 1.859 -0.043 1.753 1.748 1.780 -0.101 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.817 1.860 -0.044 1.755 1.760 1.765 -0.101 -0.107 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.833 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 56 6.825 1.858 -0.045 1.766 1.744 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.770 1.761 1.778 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.045 1.770 1.760 1.780 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 6.841 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 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.765 1.779 1.775 -0.105 -0.111 -0.110 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.652 1.233 0.014 0.226 0.390 0.298 0.057 0.023 0.071 0.073 0.061 0.068 0.060 0.078 mulliken: Qtot = 867.000 cgvc: Finished line minimization 48. Mean atomic displacement = 0.0179 * Maximum dynamic memory allocated = 988 MB siesta: ============================== Begin CG move = 125 ============================== outcoor: Atomic coordinates (fractional): 1.00720744 0.65925175 0.37619300 1 1 Zn 0.50590837 0.66209677 0.37707007 1 2 Zn 1.00626146 0.32352302 0.39100588 1 3 Zn 0.49780380 0.32559624 0.37975448 1 4 Zn 1.00692857 0.99751025 0.37691708 1 5 Zn 0.52180556 0.99683864 0.37652209 1 6 Zn 0.68850838 0.66315504 0.38778303 2 7 O 0.18823352 0.66072522 0.38718334 2 8 O 0.68601216 0.30784863 0.38584482 2 9 O 0.19161195 0.32928687 0.38681108 2 10 O 0.70730178 1.02657697 0.38977053 2 11 O 0.18684192 0.99830588 0.38723189 2 12 O 0.23606026 0.16221863 0.35326051 1 13 Zn 0.43552349 0.15849293 0.35087406 2 14 O 0.74585916 0.82892380 0.35624380 1 15 Zn 0.93632834 0.82886106 0.35013158 2 16 O 0.23982628 0.82958533 0.35609102 1 17 Zn 0.43792749 0.83356090 0.35284806 2 18 O 0.74461791 0.49495622 0.35608260 1 19 Zn 0.93498608 0.48417846 0.35471165 2 20 O 0.23516510 0.49531315 0.35282392 1 21 Zn 0.43404958 0.49317001 0.35286624 2 22 O 0.73477997 0.16107542 0.33492807 1 23 Zn 0.92352135 0.16635892 0.35141409 2 24 O 0.47475409 0.16188991 0.28307353 1 25 Zn 0.99574137 0.82709228 0.28360034 1 26 Zn 0.49357869 0.82889319 0.28634810 1 27 Zn 0.99246020 0.49489698 0.28851594 1 28 Zn 0.49355306 0.49393245 0.28731027 1 29 Zn 0.99506155 0.16304427 0.28603563 1 30 Zn 0.18693532 0.16131270 0.28703109 2 31 O 0.68710538 0.83149673 0.29113207 2 32 O 0.18921275 0.82710180 0.28891984 2 33 O 0.68709264 0.49395518 0.29018817 2 34 O 0.18462243 0.49687524 0.28685268 2 35 O 0.67227142 0.16206495 0.27599944 2 36 O 0.23539674 0.99276650 0.25213079 1 37 Zn 0.43158850 0.99056992 0.25199300 2 38 O 0.73547487 0.66233136 0.25347607 1 39 Zn 0.93072288 0.65976378 0.25305589 2 40 O 0.24458832 0.66217751 0.25209264 1 41 Zn 0.43936188 0.66103765 0.25339672 2 42 O 0.74475512 0.33815493 0.25072346 1 43 Zn 0.93719292 0.32979607 0.25339473 2 44 O 0.23553547 0.32964341 0.25183897 1 45 Zn 0.43050982 0.33359674 0.25216435 2 46 O 0.74373232 0.98513204 0.25046655 1 47 Zn 0.93561008 0.99688206 0.25309035 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 0.79411018 0.18487053 0.41649334 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: 126 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 0.4252 D Electric field for dipole correction = -0.000000 -0.000000 -0.000205 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4842 -92231.4492 -92231.4573 0.0328 -3.5094 Dipole moment in unit cell = 0.0000 0.0000 3.1196 D Electric field for dipole correction = -0.000000 -0.000000 -0.001504 Ry/Bohr/e siesta: 2 -92231.6906 -92231.4340 -92231.4422 0.0667 -3.6697 Dipole moment in unit cell = 0.0000 0.0000 0.8505 D Electric field for dipole correction = -0.000000 -0.000000 -0.000410 Ry/Bohr/e siesta: 3 -92231.4799 -92231.4532 -92231.4623 0.0272 -3.5178 Dipole moment in unit cell = 0.0000 0.0000 0.8531 D Electric field for dipole correction = -0.000000 -0.000000 -0.000411 Ry/Bohr/e siesta: 4 -92231.4799 -92231.4532 -92231.4613 0.0272 -3.5179 Dipole moment in unit cell = 0.0000 0.0000 0.7381 D Electric field for dipole correction = -0.000000 -0.000000 -0.000356 Ry/Bohr/e siesta: 5 -92231.4791 -92231.4667 -92231.4748 0.0094 -3.5033 Dipole moment in unit cell = 0.0000 0.0000 0.5851 D Electric field for dipole correction = -0.000000 -0.000000 -0.000282 Ry/Bohr/e siesta: 6 -92231.4794 -92231.4682 -92231.4764 0.0080 -3.4989 Dipole moment in unit cell = 0.0000 0.0000 0.7015 D Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e siesta: 7 -92231.4776 -92231.4723 -92231.4804 0.0046 -3.5111 Dipole moment in unit cell = 0.0000 0.0000 0.6600 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 8 -92231.4775 -92231.4736 -92231.4818 0.0018 -3.5136 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: 9 -92231.4772 -92231.4755 -92231.4836 0.0008 -3.5103 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: 10 -92231.4772 -92231.4755 -92231.4836 0.0007 -3.5104 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: 11 -92231.4772 -92231.4762 -92231.4844 0.0004 -3.5103 Dipole moment in unit cell = 0.0000 0.0000 0.6523 D Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e siesta: E_KS(eV) = -92231.4762 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.548419 -4.925479 -0.389568 ---------------------------------------- Max 1.376030 Res 0.353557 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.393230 constrained Stress-tensor-Voigt (kbar): -20.91 -29.09 -15.01 0.07 -0.23 1.19 (Free)E + p*V (eV/cell) -92190.3703 Target enthalpy (eV/cell) -92231.4844 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 0.473 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.178 0.229 2 11.214 0.472 0.207 1.979 1.980 1.972 1.983 1.972 0.007 0.004 0.001 0.002 0.008 0.231 0.172 0.223 3 11.359 0.570 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.008 0.007 0.210 0.231 0.255 4 11.190 0.478 0.197 1.977 1.978 1.975 1.982 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.154 0.215 5 11.253 0.465 0.224 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.236 0.191 0.237 6 11.231 0.509 0.201 1.974 1.981 1.975 1.977 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.160 0.214 13 11.213 0.373 0.224 1.983 1.973 1.977 1.982 1.972 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.219 15 11.229 0.409 0.212 1.980 1.976 1.976 1.982 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.238 0.230 17 11.208 0.380 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.240 0.212 19 11.205 0.400 0.208 1.981 1.976 1.977 1.982 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.222 21 11.209 0.372 0.224 1.984 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.244 0.242 0.214 23 11.216 0.374 0.282 1.985 1.977 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.216 0.210 0.233 25 11.195 0.375 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.238 0.226 0.219 26 11.213 0.392 0.214 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.231 27 11.210 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.238 0.225 0.226 28 11.206 0.393 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.232 0.228 0.227 29 11.210 0.392 0.215 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.226 0.227 30 11.209 0.375 0.227 1.981 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.237 0.223 0.234 37 11.203 0.387 0.213 1.983 1.974 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.225 39 11.227 0.431 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.007 0.007 0.005 0.006 0.225 0.233 0.227 41 11.209 0.406 0.202 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.193 0.364 0.229 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.228 45 11.192 0.376 0.217 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.231 0.224 47 11.196 0.367 0.228 1.981 1.976 1.975 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.235 0.227 49 11.166 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 0.223 50 11.177 0.347 0.233 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 51 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 52 11.174 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 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 0.232 0.227 0.224 54 11.177 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 0.227 0.226 61 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 63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 0.228 0.229 67 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 69 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 71 11.147 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 0.224 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.880 -0.045 1.661 1.888 1.669 -0.080 -0.142 -0.081 0.007 0.005 0.005 0.006 0.005 8 6.781 1.885 -0.047 1.704 1.859 1.649 -0.084 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.746 1.827 -0.028 1.763 1.746 1.691 -0.104 -0.094 -0.081 0.008 0.005 0.004 0.006 0.005 10 6.780 1.876 -0.043 1.700 1.840 1.679 -0.082 -0.130 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.707 1.834 -0.026 1.743 1.722 1.668 -0.099 -0.090 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.778 1.883 -0.046 1.706 1.851 1.647 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.873 -0.048 1.731 1.717 1.795 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.813 1.871 -0.050 1.732 1.754 1.781 -0.098 -0.105 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.798 1.874 -0.049 1.715 1.740 1.781 -0.090 -0.099 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.800 1.873 -0.048 1.745 1.730 1.773 -0.099 -0.101 -0.104 0.008 0.006 0.005 0.008 0.006 22 6.808 1.874 -0.050 1.718 1.731 1.805 -0.091 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.755 1.884 -0.055 1.757 1.706 1.731 -0.104 -0.098 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.813 1.867 -0.047 1.767 1.748 1.758 -0.104 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 32 6.793 1.864 -0.043 1.770 1.710 1.768 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.797 1.865 -0.043 1.761 1.735 1.753 -0.101 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.863 -0.043 1.767 1.724 1.765 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.810 1.863 -0.045 1.767 1.744 1.760 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.809 1.868 -0.047 1.776 1.706 1.777 -0.110 -0.088 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.818 1.860 -0.044 1.750 1.749 1.783 -0.100 -0.103 -0.110 0.008 0.006 0.006 0.008 0.006 40 6.801 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.811 1.862 -0.044 1.757 1.744 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.861 -0.044 1.760 1.752 1.764 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.818 1.860 -0.044 1.752 1.747 1.780 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.815 1.860 -0.044 1.755 1.759 1.764 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.825 1.858 -0.045 1.766 1.744 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.770 1.761 1.778 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.837 1.858 -0.046 1.770 1.760 1.780 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.646 1.221 0.015 0.226 0.391 0.295 0.058 0.024 0.073 0.073 0.062 0.068 0.060 0.079 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 990 MB siesta: ============================== Begin CG move = 126 ============================== outcoor: Atomic coordinates (fractional): 1.00724985 0.65921381 0.37599462 1 1 Zn 0.50596151 0.66200537 0.37707763 1 2 Zn 1.00689521 0.32361717 0.39099028 1 3 Zn 0.49706881 0.32564204 0.37978448 1 4 Zn 1.00680179 0.99750139 0.37689439 1 5 Zn 0.52201110 0.99681532 0.37652190 1 6 Zn 0.68830619 0.66322590 0.38787801 2 7 O 0.18809464 0.66071126 0.38709737 2 8 O 0.68552988 0.30773971 0.38589303 2 9 O 0.19209712 0.32907032 0.38684269 2 10 O 0.70741093 1.02659955 0.38979345 2 11 O 0.18674182 0.99821241 0.38721585 2 12 O 0.23610757 0.16216720 0.35323863 1 13 Zn 0.43561078 0.15821483 0.35083865 2 14 O 0.74582713 0.82887690 0.35623724 1 15 Zn 0.93634077 0.82900904 0.35009268 2 16 O 0.23973742 0.82953968 0.35606506 1 17 Zn 0.43783808 0.83369362 0.35285460 2 18 O 0.74400677 0.49495427 0.35611473 1 19 Zn 0.93481541 0.48413419 0.35475191 2 20 O 0.23514800 0.49530080 0.35280796 1 21 Zn 0.43419718 0.49326437 0.35269826 2 22 O 0.73474466 0.16106970 0.33500512 1 23 Zn 0.92362720 0.16644353 0.35143761 2 24 O 0.47535336 0.16191593 0.28308995 1 25 Zn 0.99573479 0.82713939 0.28355466 1 26 Zn 0.49358385 0.82887922 0.28635928 1 27 Zn 0.99243987 0.49482408 0.28859070 1 28 Zn 0.49361124 0.49394269 0.28719652 1 29 Zn 0.99510229 0.16301202 0.28601965 1 30 Zn 0.18688400 0.16127414 0.28701779 2 31 O 0.68707873 0.83140163 0.29112223 2 32 O 0.18919781 0.82717772 0.28887111 2 33 O 0.68701492 0.49400089 0.29018287 2 34 O 0.18463220 0.49679186 0.28685349 2 35 O 0.67256038 0.16208002 0.27603879 2 36 O 0.23598835 0.99284522 0.25212982 1 37 Zn 0.43188623 0.99061717 0.25199933 2 38 O 0.73555838 0.66234440 0.25345294 1 39 Zn 0.93078994 0.65965967 0.25308070 2 40 O 0.24445639 0.66210699 0.25209762 1 41 Zn 0.43922670 0.66123363 0.25333741 2 42 O 0.74485276 0.33812189 0.25071463 1 43 Zn 0.93721386 0.32977320 0.25342658 2 44 O 0.23547350 0.32963477 0.25185263 1 45 Zn 0.43046278 0.33328762 0.25211929 2 46 O 0.74381892 0.98507942 0.25047299 1 47 Zn 0.93556689 0.99689983 0.25309646 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 0.79418832 0.18498369 0.41656106 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: 127 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 0.7108 D Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.4788 -92231.4832 -92231.4913 0.0348 -3.5115 Dipole moment in unit cell = -0.0000 -0.0000 -0.0224 D Electric field for dipole correction = 0.000000 0.000000 0.000011 Ry/Bohr/e siesta: 2 -92231.4986 -92231.4766 -92231.4848 0.0180 -3.5056 Dipole moment in unit cell = 0.0000 0.0000 0.5705 D Electric field for dipole correction = -0.000000 -0.000000 -0.000275 Ry/Bohr/e siesta: 3 -92231.4789 -92231.4824 -92231.4908 0.0274 -3.5083 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: 4 -92231.4790 -92231.4811 -92231.4892 0.0195 -3.5086 Dipole moment in unit cell = 0.0000 0.0000 0.6533 D Electric field for dipole correction = -0.000000 -0.000000 -0.000315 Ry/Bohr/e siesta: 5 -92231.4787 -92231.4782 -92231.4863 0.0034 -3.5136 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 -92231.4785 -92231.4782 -92231.4863 0.0012 -3.5102 Dipole moment in unit cell = 0.0000 0.0000 0.6500 D Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e siesta: 7 -92231.4784 -92231.4780 -92231.4862 0.0006 -3.5097 Dipole moment in unit cell = 0.0000 0.0000 0.6512 D Electric field for dipole correction = -0.000000 -0.000000 -0.000314 Ry/Bohr/e siesta: 8 -92231.4784 -92231.4782 -92231.4863 0.0002 -3.5104 Dipole moment in unit cell = 0.0000 0.0000 0.6502 D Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e siesta: E_KS(eV) = -92231.4782 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.404573 -4.919532 -0.357985 ---------------------------------------- Max 1.376212 Res 0.353035 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.407164 constrained Stress-tensor-Voigt (kbar): -20.98 -29.08 -15.01 0.07 -0.25 1.20 (Free)E + p*V (eV/cell) -92190.3256 Target enthalpy (eV/cell) -92231.4863 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 0.472 0.209 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.178 0.229 2 11.214 0.472 0.207 1.979 1.980 1.972 1.983 1.972 0.007 0.004 0.001 0.002 0.008 0.231 0.172 0.223 3 11.358 0.570 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.008 0.007 0.210 0.231 0.255 4 11.191 0.479 0.197 1.977 1.978 1.975 1.982 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.154 0.215 5 11.252 0.465 0.224 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.236 0.191 0.237 6 11.231 0.508 0.201 1.974 1.981 1.975 1.977 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.160 0.214 13 11.213 0.373 0.224 1.983 1.973 1.977 1.982 1.972 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.219 15 11.230 0.410 0.212 1.980 1.976 1.976 1.982 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.238 0.230 17 11.208 0.380 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.240 0.212 19 11.206 0.401 0.207 1.981 1.976 1.977 1.982 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.222 21 11.209 0.371 0.224 1.984 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.244 0.242 0.214 23 11.215 0.374 0.282 1.985 1.977 1.960 1.973 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.233 25 11.195 0.374 0.225 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.238 0.226 0.219 26 11.213 0.391 0.214 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.231 27 11.210 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.238 0.226 0.226 28 11.206 0.393 0.210 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.232 0.228 0.227 29 11.210 0.392 0.215 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.005 0.006 0.236 0.226 0.227 30 11.209 0.374 0.227 1.981 1.974 1.977 1.980 1.973 0.005 0.005 0.006 0.005 0.006 0.237 0.223 0.234 37 11.203 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 39 11.227 0.431 0.191 1.984 1.975 1.975 1.981 1.976 0.004 0.007 0.007 0.005 0.006 0.225 0.233 0.227 41 11.208 0.406 0.202 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.193 0.364 0.229 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.228 45 11.192 0.376 0.217 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.223 47 11.196 0.367 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.235 0.227 49 11.166 0.330 0.241 1.980 1.975 1.976 1.980 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.223 50 11.177 0.347 0.233 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 51 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 52 11.174 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.226 53 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 54 11.177 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 0.227 0.226 61 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 63 11.160 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 0.228 0.229 67 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 69 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 71 11.147 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.880 -0.046 1.661 1.887 1.669 -0.080 -0.142 -0.080 0.007 0.005 0.006 0.006 0.005 8 6.782 1.885 -0.047 1.704 1.860 1.650 -0.084 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.745 1.827 -0.028 1.762 1.746 1.691 -0.103 -0.094 -0.081 0.008 0.005 0.004 0.006 0.005 10 6.780 1.876 -0.043 1.701 1.840 1.678 -0.082 -0.129 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.707 1.834 -0.026 1.743 1.722 1.668 -0.099 -0.090 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.778 1.883 -0.046 1.705 1.851 1.647 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.873 -0.049 1.731 1.717 1.795 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.813 1.871 -0.050 1.732 1.754 1.781 -0.098 -0.105 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.797 1.874 -0.049 1.715 1.740 1.781 -0.090 -0.099 -0.109 0.008 0.006 0.005 0.008 0.007 20 6.800 1.873 -0.048 1.744 1.729 1.773 -0.099 -0.101 -0.105 0.008 0.006 0.005 0.008 0.006 22 6.809 1.874 -0.050 1.718 1.730 1.806 -0.091 -0.098 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.755 1.884 -0.055 1.757 1.706 1.731 -0.104 -0.097 -0.100 0.007 0.006 0.007 0.007 0.007 31 6.812 1.866 -0.047 1.767 1.748 1.758 -0.104 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 32 6.793 1.864 -0.043 1.770 1.710 1.768 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.797 1.865 -0.043 1.761 1.736 1.753 -0.101 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.863 -0.043 1.767 1.724 1.765 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.810 1.863 -0.045 1.767 1.744 1.760 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.809 1.868 -0.047 1.777 1.706 1.777 -0.110 -0.088 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.750 1.749 1.783 -0.100 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.801 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.811 1.862 -0.044 1.757 1.744 1.769 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.861 -0.044 1.761 1.752 1.764 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.818 1.860 -0.044 1.752 1.747 1.780 -0.100 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.816 1.860 -0.044 1.755 1.759 1.764 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.833 1.858 -0.046 1.770 1.754 1.781 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 56 6.825 1.858 -0.044 1.766 1.744 1.783 -0.105 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.770 1.761 1.778 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.837 1.858 -0.046 1.770 1.760 1.780 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.766 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.648 1.224 0.015 0.226 0.391 0.296 0.058 0.024 0.072 0.073 0.062 0.068 0.060 0.079 mulliken: Qtot = 867.000 cgvc: Finished line minimization 49. Mean atomic displacement = 0.0136 * Maximum dynamic memory allocated = 991 MB siesta: ============================== Begin CG move = 127 ============================== outcoor: Atomic coordinates (fractional): 1.00718796 0.66015676 0.37677006 1 1 Zn 0.50620948 0.66194497 0.37709520 1 2 Zn 1.00529533 0.32316300 0.39081730 1 3 Zn 0.49565237 0.32595882 0.37968312 1 4 Zn 1.00620527 0.99706918 0.37704206 1 5 Zn 0.52156254 0.99681144 0.37675213 1 6 Zn 0.68816836 0.66288211 0.38781043 2 7 O 0.18822996 0.66107083 0.38710139 2 8 O 0.68773322 0.30841094 0.38592389 2 9 O 0.19084607 0.32863599 0.38675946 2 10 O 0.70756850 1.02609216 0.38987838 2 11 O 0.18632849 0.99768163 0.38719282 2 12 O 0.23633233 0.16206247 0.35332233 1 13 Zn 0.43622303 0.15846746 0.35090390 2 14 O 0.74542087 0.82813820 0.35616854 1 15 Zn 0.93569386 0.82874569 0.35034834 2 16 O 0.23987088 0.82937363 0.35598725 1 17 Zn 0.43846005 0.83413863 0.35297944 2 18 O 0.74477483 0.49535755 0.35603863 1 19 Zn 0.93624183 0.48478778 0.35490921 2 20 O 0.23541926 0.49477720 0.35300421 1 21 Zn 0.43393678 0.49297277 0.35293513 2 22 O 0.73475132 0.16147973 0.33505105 1 23 Zn 0.92345105 0.16592335 0.35141204 2 24 O 0.47519232 0.16185471 0.28306536 1 25 Zn 0.99538097 0.82695669 0.28370202 1 26 Zn 0.49336322 0.82886429 0.28632624 1 27 Zn 0.99260562 0.49502512 0.28835635 1 28 Zn 0.49371560 0.49402520 0.28641158 1 29 Zn 0.99463419 0.16318345 0.28628883 1 30 Zn 0.18737118 0.16145622 0.28716956 2 31 O 0.68685466 0.83173450 0.29087127 2 32 O 0.18855270 0.82698703 0.28874520 2 33 O 0.68743298 0.49381164 0.29038655 2 34 O 0.18522077 0.49711915 0.28704566 2 35 O 0.67126790 0.16175400 0.27620197 2 36 O 0.23547859 0.99271877 0.25202905 1 37 Zn 0.43058615 0.99025558 0.25193003 2 38 O 0.73568569 0.66197882 0.25357869 1 39 Zn 0.93076619 0.65960024 0.25307698 2 40 O 0.24435951 0.66227546 0.25205018 1 41 Zn 0.43929708 0.66098613 0.25350201 2 42 O 0.74425844 0.33821281 0.25081214 1 43 Zn 0.93666792 0.32979498 0.25329383 2 44 O 0.23549144 0.32973684 0.25188949 1 45 Zn 0.43007166 0.33419031 0.25218368 2 46 O 0.74349268 0.98541049 0.25060190 1 47 Zn 0.93592131 0.99646634 0.25296280 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 0.79409337 0.18432928 0.41637407 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: 128 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 0.4456 D Electric field for dipole correction = -0.000000 -0.000000 -0.000215 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5178 -92231.5057 -92231.5138 0.0321 -3.5091 Dipole moment in unit cell = 0.0000 0.0000 2.7217 D Electric field for dipole correction = -0.000000 -0.000000 -0.001312 Ry/Bohr/e siesta: 2 -92231.6663 -92231.4794 -92231.4876 0.0512 -3.6389 Dipole moment in unit cell = 0.0000 0.0000 0.9011 D Electric field for dipole correction = -0.000000 -0.000000 -0.000434 Ry/Bohr/e siesta: 3 -92231.5150 -92231.5060 -92231.5147 0.0250 -3.5199 Dipole moment in unit cell = 0.0000 0.0000 0.9416 D Electric field for dipole correction = -0.000000 -0.000000 -0.000454 Ry/Bohr/e siesta: 4 -92231.5157 -92231.5058 -92231.5139 0.0247 -3.5214 Dipole moment in unit cell = 0.0000 0.0000 0.7309 D Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e siesta: 5 -92231.5137 -92231.5070 -92231.5150 0.0056 -3.5058 Dipole moment in unit cell = 0.0000 0.0000 0.5909 D Electric field for dipole correction = -0.000000 -0.000000 -0.000285 Ry/Bohr/e siesta: 6 -92231.5137 -92231.5075 -92231.5157 0.0049 -3.5020 Dipole moment in unit cell = 0.0000 0.0000 0.6601 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 7 -92231.5116 -92231.5082 -92231.5164 0.0019 -3.5128 Dipole moment in unit cell = 0.0000 0.0000 0.6465 D Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e siesta: 8 -92231.5116 -92231.5083 -92231.5165 0.0017 -3.5142 Dipole moment in unit cell = 0.0000 0.0000 0.6295 D Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e siesta: 9 -92231.5113 -92231.5095 -92231.5176 0.0009 -3.5108 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: 10 -92231.5113 -92231.5096 -92231.5177 0.0009 -3.5109 Dipole moment in unit cell = 0.0000 0.0000 0.6388 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 11 -92231.5113 -92231.5103 -92231.5184 0.0005 -3.5109 Dipole moment in unit cell = 0.0000 0.0000 0.6371 D Electric field for dipole correction = -0.000000 -0.000000 -0.000307 Ry/Bohr/e siesta: 12 -92231.5113 -92231.5104 -92231.5185 0.0005 -3.5108 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: E_KS(eV) = -92231.5107 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.798242 -4.938893 -0.452005 ---------------------------------------- Max 1.375936 Res 0.350193 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.142694 constrained Stress-tensor-Voigt (kbar): -20.78 -29.41 -14.98 0.06 -0.20 1.09 (Free)E + p*V (eV/cell) -92190.2921 Target enthalpy (eV/cell) -92231.5189 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 0.471 0.208 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.233 0.178 0.229 2 11.213 0.471 0.207 1.979 1.981 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.172 0.223 3 11.357 0.567 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.211 0.231 0.255 4 11.194 0.484 0.195 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.153 0.215 5 11.251 0.464 0.224 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.235 0.192 0.237 6 11.229 0.506 0.201 1.974 1.981 1.975 1.977 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.160 0.214 13 11.214 0.374 0.224 1.983 1.973 1.977 1.982 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.241 0.218 15 11.229 0.409 0.212 1.980 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.209 0.381 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.003 0.006 0.241 0.240 0.212 19 11.205 0.399 0.207 1.981 1.975 1.977 1.982 1.973 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.222 21 11.208 0.372 0.223 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.242 0.214 23 11.216 0.375 0.282 1.985 1.977 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.232 25 11.194 0.375 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.212 0.391 0.214 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.231 27 11.210 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.208 0.397 0.208 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.232 0.227 0.227 29 11.208 0.390 0.217 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 30 11.212 0.381 0.224 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.202 0.385 0.214 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.224 39 11.227 0.431 0.191 1.984 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.208 0.405 0.203 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.195 0.365 0.229 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.228 45 11.193 0.376 0.217 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.231 0.223 47 11.196 0.368 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.235 0.228 49 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 0.223 50 11.177 0.346 0.233 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 51 11.177 0.341 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 0.225 52 11.173 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 11.168 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 54 11.176 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 0.227 0.226 61 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 63 11.159 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 0.228 0.229 67 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 69 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 71 11.147 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 0.224 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.880 -0.046 1.663 1.886 1.670 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.783 1.884 -0.046 1.705 1.861 1.650 -0.084 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.742 1.827 -0.027 1.759 1.742 1.694 -0.103 -0.093 -0.083 0.008 0.005 0.004 0.006 0.004 10 6.781 1.875 -0.043 1.700 1.842 1.680 -0.082 -0.130 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.706 1.833 -0.025 1.743 1.722 1.667 -0.099 -0.090 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.778 1.883 -0.045 1.706 1.851 1.647 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.873 -0.049 1.730 1.717 1.797 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.814 1.871 -0.050 1.734 1.753 1.781 -0.098 -0.106 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.797 1.874 -0.049 1.715 1.740 1.782 -0.090 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.799 1.873 -0.048 1.743 1.728 1.775 -0.099 -0.101 -0.105 0.008 0.006 0.005 0.008 0.006 22 6.807 1.874 -0.050 1.714 1.732 1.804 -0.090 -0.099 -0.113 0.009 0.006 0.005 0.008 0.006 24 6.758 1.884 -0.056 1.759 1.707 1.733 -0.104 -0.098 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.811 1.866 -0.046 1.766 1.746 1.757 -0.103 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 32 6.794 1.864 -0.043 1.769 1.712 1.768 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.798 1.865 -0.043 1.762 1.736 1.753 -0.101 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.863 -0.043 1.766 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.809 1.863 -0.045 1.767 1.743 1.760 -0.103 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.867 -0.047 1.778 1.710 1.775 -0.110 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.750 1.749 1.782 -0.101 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.803 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.813 1.862 -0.044 1.756 1.746 1.771 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.814 1.861 -0.044 1.760 1.752 1.763 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.820 1.860 -0.044 1.752 1.750 1.781 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.814 1.860 -0.044 1.755 1.757 1.764 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.824 1.858 -0.044 1.766 1.744 1.782 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.771 1.760 1.778 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.046 1.770 1.760 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.843 1.859 -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 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 -0.052 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.644 1.213 0.015 0.226 0.391 0.296 0.059 0.024 0.074 0.073 0.063 0.068 0.060 0.081 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 992 MB siesta: ============================== Begin CG move = 128 ============================== outcoor: Atomic coordinates (fractional): 1.00718827 0.66015211 0.37676623 1 1 Zn 0.50620825 0.66194526 0.37709512 1 2 Zn 1.00530323 0.32316525 0.39081816 1 3 Zn 0.49565937 0.32595725 0.37968362 1 4 Zn 1.00620822 0.99707132 0.37704133 1 5 Zn 0.52156475 0.99681146 0.37675099 1 6 Zn 0.68816904 0.66288381 0.38781076 2 7 O 0.18822929 0.66106905 0.38710137 2 8 O 0.68772234 0.30840762 0.38592373 2 9 O 0.19085225 0.32863813 0.38675987 2 10 O 0.70756772 1.02609467 0.38987796 2 11 O 0.18633053 0.99768425 0.38719293 2 12 O 0.23633122 0.16206299 0.35332192 1 13 Zn 0.43622000 0.15846621 0.35090358 2 14 O 0.74542288 0.82814185 0.35616888 1 15 Zn 0.93569705 0.82874699 0.35034708 2 16 O 0.23987022 0.82937445 0.35598763 1 17 Zn 0.43845698 0.83413643 0.35297882 2 18 O 0.74477104 0.49535556 0.35603900 1 19 Zn 0.93623479 0.48478455 0.35490843 2 20 O 0.23541792 0.49477978 0.35300324 1 21 Zn 0.43393807 0.49297421 0.35293396 2 22 O 0.73475129 0.16147770 0.33505083 1 23 Zn 0.92345192 0.16592592 0.35141217 2 24 O 0.47519311 0.16185501 0.28306548 1 25 Zn 0.99538272 0.82695759 0.28370129 1 26 Zn 0.49336431 0.82886437 0.28632640 1 27 Zn 0.99260480 0.49502413 0.28835751 1 28 Zn 0.49371508 0.49402480 0.28641545 1 29 Zn 0.99463651 0.16318261 0.28628750 1 30 Zn 0.18736877 0.16145532 0.28716882 2 31 O 0.68685577 0.83173286 0.29087251 2 32 O 0.18855589 0.82698797 0.28874582 2 33 O 0.68743092 0.49381258 0.29038555 2 34 O 0.18521786 0.49711754 0.28704471 2 35 O 0.67127428 0.16175561 0.27620117 2 36 O 0.23548111 0.99271940 0.25202954 1 37 Zn 0.43059257 0.99025736 0.25193037 2 38 O 0.73568506 0.66198063 0.25357807 1 39 Zn 0.93076631 0.65960053 0.25307700 2 40 O 0.24435998 0.66227463 0.25205041 1 41 Zn 0.43929673 0.66098735 0.25350120 2 42 O 0.74426137 0.33821236 0.25081166 1 43 Zn 0.93667061 0.32979488 0.25329448 2 44 O 0.23549136 0.32973633 0.25188930 1 45 Zn 0.43007359 0.33418585 0.25218336 2 46 O 0.74349429 0.98540885 0.25060127 1 47 Zn 0.93591956 0.99646848 0.25296346 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 0.79409384 0.18433251 0.41637499 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: 129 Re-using DM from previous geometry... Re-using DM without extrapolation (not allowed) Dipole moment in unit cell = 0.0000 0.0000 0.6385 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5113 -92231.5108 -92231.5189 0.0003 -3.5107 Dipole moment in unit cell = 0.0000 0.0000 0.6225 D Electric field for dipole correction = -0.000000 -0.000000 -0.000300 Ry/Bohr/e siesta: E_KS(eV) = -92231.5113 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.796005 -4.940139 -0.454793 ---------------------------------------- Max 1.376342 Res 0.350243 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.144127 constrained Stress-tensor-Voigt (kbar): -20.78 -29.40 -14.97 0.06 -0.20 1.09 (Free)E + p*V (eV/cell) -92190.3122 Target enthalpy (eV/cell) -92231.5194 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 0.471 0.208 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.233 0.178 0.229 2 11.213 0.471 0.207 1.979 1.981 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.172 0.223 3 11.357 0.567 0.189 1.976 1.976 1.977 1.976 1.966 0.008 0.006 0.005 0.007 0.007 0.211 0.232 0.255 4 11.194 0.484 0.195 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.153 0.215 5 11.251 0.464 0.224 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.235 0.192 0.237 6 11.229 0.506 0.201 1.974 1.981 1.975 1.977 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.160 0.214 13 11.214 0.374 0.224 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.244 0.241 0.218 15 11.229 0.409 0.212 1.980 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.209 0.381 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.241 0.240 0.212 19 11.205 0.399 0.207 1.981 1.975 1.977 1.982 1.973 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.222 21 11.208 0.372 0.223 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.242 0.214 23 11.216 0.375 0.282 1.985 1.977 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.232 25 11.194 0.375 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.212 0.391 0.214 1.980 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.225 0.231 27 11.210 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.208 0.397 0.208 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.232 0.227 0.227 29 11.208 0.390 0.217 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 30 11.213 0.381 0.224 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.202 0.385 0.214 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.224 39 11.227 0.431 0.191 1.984 1.975 1.976 1.981 1.976 0.004 0.007 0.007 0.005 0.006 0.225 0.233 0.227 41 11.208 0.405 0.203 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.194 0.365 0.229 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.234 0.228 45 11.193 0.376 0.217 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.231 0.223 47 11.196 0.368 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.225 0.235 0.228 49 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 0.223 50 11.177 0.346 0.233 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 51 11.177 0.341 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 0.225 52 11.173 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 11.168 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 54 11.176 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 0.227 0.226 61 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 63 11.159 0.310 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 0.228 0.229 67 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 69 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 71 11.147 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 0.224 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.781 1.880 -0.046 1.663 1.886 1.670 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.783 1.884 -0.046 1.705 1.861 1.650 -0.084 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.742 1.827 -0.027 1.759 1.742 1.694 -0.103 -0.093 -0.083 0.008 0.005 0.004 0.006 0.004 10 6.781 1.875 -0.043 1.700 1.842 1.680 -0.082 -0.130 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.706 1.833 -0.025 1.743 1.722 1.667 -0.099 -0.090 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.778 1.883 -0.045 1.706 1.851 1.647 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.730 1.717 1.797 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.814 1.871 -0.050 1.734 1.753 1.781 -0.098 -0.106 -0.107 0.008 0.006 0.005 0.008 0.007 18 6.797 1.874 -0.049 1.715 1.740 1.782 -0.090 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.799 1.873 -0.048 1.743 1.728 1.775 -0.099 -0.101 -0.105 0.008 0.006 0.005 0.008 0.006 22 6.807 1.874 -0.050 1.714 1.732 1.804 -0.090 -0.099 -0.113 0.009 0.006 0.005 0.008 0.006 24 6.758 1.884 -0.056 1.759 1.707 1.733 -0.104 -0.098 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.811 1.866 -0.046 1.766 1.746 1.757 -0.103 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 32 6.794 1.864 -0.043 1.769 1.712 1.768 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.797 1.865 -0.043 1.762 1.736 1.753 -0.101 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.863 -0.043 1.766 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.809 1.863 -0.045 1.767 1.743 1.760 -0.103 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.867 -0.047 1.778 1.710 1.775 -0.110 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.750 1.749 1.782 -0.101 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.803 1.859 -0.041 1.753 1.746 1.759 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.813 1.862 -0.044 1.756 1.746 1.771 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.814 1.861 -0.044 1.760 1.752 1.763 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.820 1.860 -0.044 1.752 1.750 1.781 -0.100 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.814 1.860 -0.044 1.755 1.757 1.764 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.824 1.858 -0.044 1.766 1.744 1.782 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.771 1.760 1.778 -0.106 -0.107 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.756 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.843 1.859 -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 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 -0.052 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 -0.052 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 -0.052 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 1.721 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 1.874 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 1.875 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 -0.038 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 1.874 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 2.645 1.213 0.015 0.226 0.391 0.296 0.059 0.024 0.074 0.074 0.063 0.068 0.060 0.081 mulliken: Qtot = 867.000 cgvc: Finished line minimization 50. Mean atomic displacement = 0.0136 * Maximum dynamic memory allocated = 992 MB siesta: ============================== Begin CG move = 129 ============================== outcoor: Atomic coordinates (fractional): 1.00719256 0.66094118 0.37719573 1 1 Zn 0.50585429 0.66134188 0.37704583 1 2 Zn 1.00580970 0.32227165 0.39078410 1 3 Zn 0.49598443 0.32613010 0.37992167 1 4 Zn 1.00557764 0.99637623 0.37723362 1 5 Zn 0.52165005 0.99728415 0.37707364 1 6 Zn 0.68796943 0.66246134 0.38797426 2 7 O 0.18862141 0.66123246 0.38699456 2 8 O 0.68768032 0.30926599 0.38587384 2 9 O 0.18918868 0.32737541 0.38670448 2 10 O 0.70755684 1.02532850 0.38998822 2 11 O 0.18548214 0.99683081 0.38703150 2 12 O 0.23632279 0.16150858 0.35352585 1 13 Zn 0.43697205 0.15796278 0.35091503 2 14 O 0.74484496 0.82796062 0.35598433 1 15 Zn 0.93467731 0.82845374 0.35066602 2 16 O 0.24021816 0.82918660 0.35580253 1 17 Zn 0.43898965 0.83452521 0.35305571 2 18 O 0.74479352 0.49539786 0.35614868 1 19 Zn 0.93757575 0.48641775 0.35509665 2 20 O 0.23484670 0.49461948 0.35329302 1 21 Zn 0.43413220 0.49401591 0.35255798 2 22 O 0.73420543 0.16192683 0.33519016 1 23 Zn 0.92321641 0.16480386 0.35126366 2 24 O 0.47538732 0.16175531 0.28294594 1 25 Zn 0.99502882 0.82677053 0.28392964 1 26 Zn 0.49306558 0.82920792 0.28638224 1 27 Zn 0.99352554 0.49489347 0.28803252 1 28 Zn 0.49427369 0.49409789 0.28641830 1 29 Zn 0.99515368 0.16311670 0.28624755 1 30 Zn 0.18742094 0.16156756 0.28728794 2 31 O 0.68646150 0.83174562 0.29056654 2 32 O 0.18752146 0.82691122 0.28851656 2 33 O 0.68752991 0.49372526 0.29060591 2 34 O 0.18587710 0.49736469 0.28723679 2 35 O 0.67006548 0.16167413 0.27647661 2 36 O 0.23554059 0.99286240 0.25204823 1 37 Zn 0.42933811 0.99007800 0.25188208 2 38 O 0.73588620 0.66185588 0.25381598 1 39 Zn 0.93075356 0.65943611 0.25306704 2 40 O 0.24396239 0.66215683 0.25207617 1 41 Zn 0.43890234 0.66193742 0.25342054 2 42 O 0.74415390 0.33776234 0.25096400 1 43 Zn 0.93586702 0.32953160 0.25326472 2 44 O 0.23487089 0.33000878 0.25199311 1 45 Zn 0.42943617 0.33378372 0.25198235 2 46 O 0.74405460 0.98580787 0.25075442 1 47 Zn 0.93598220 0.99638285 0.25293841 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 0.79433814 0.18298657 0.41641657 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: 130 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 0.9145 D Electric field for dipole correction = -0.000000 -0.000000 -0.000441 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5298 -92231.4965 -92231.5046 0.0253 -3.5086 Dipole moment in unit cell = -0.0000 -0.0000 -1.6674 D Electric field for dipole correction = 0.000000 0.000000 0.000804 Ry/Bohr/e siesta: 2 -92231.7680 -92231.4861 -92231.4941 0.0656 -3.5944 Dipole moment in unit cell = 0.0000 0.0000 0.5486 D Electric field for dipole correction = -0.000000 -0.000000 -0.000264 Ry/Bohr/e siesta: 3 -92231.5249 -92231.5011 -92231.5097 0.0216 -3.5017 Dipole moment in unit cell = 0.0000 0.0000 0.5611 D Electric field for dipole correction = -0.000000 -0.000000 -0.000270 Ry/Bohr/e siesta: 4 -92231.5245 -92231.5014 -92231.5095 0.0212 -3.5023 Dipole moment in unit cell = 0.0000 0.0000 0.6571 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: 5 -92231.5239 -92231.5117 -92231.5198 0.0070 -3.5180 Dipole moment in unit cell = 0.0000 0.0000 0.8897 D Electric field for dipole correction = -0.000000 -0.000000 -0.000429 Ry/Bohr/e siesta: 6 -92231.5237 -92231.5137 -92231.5218 0.0063 -3.5207 Dipole moment in unit cell = 0.0000 0.0000 0.6877 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 7 -92231.5218 -92231.5167 -92231.5248 0.0024 -3.5045 Dipole moment in unit cell = 0.0000 0.0000 0.6620 D Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e siesta: 8 -92231.5218 -92231.5170 -92231.5251 0.0028 -3.5041 Dipole moment in unit cell = 0.0000 0.0000 0.6906 D Electric field for dipole correction = -0.000000 -0.000000 -0.000333 Ry/Bohr/e siesta: 9 -92231.5213 -92231.5190 -92231.5271 0.0006 -3.5081 Dipole moment in unit cell = 0.0000 0.0000 0.6881 D Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e siesta: 10 -92231.5213 -92231.5191 -92231.5272 0.0005 -3.5078 Dipole moment in unit cell = 0.0000 0.0000 0.6847 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: 11 -92231.5212 -92231.5199 -92231.5280 0.0003 -3.5077 Dipole moment in unit cell = 0.0000 0.0000 0.6822 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: E_KS(eV) = -92231.5204 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.928797 -4.972852 -0.703180 ---------------------------------------- Max 1.376926 Res 0.350861 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.255273 constrained Stress-tensor-Voigt (kbar): -21.31 -29.16 -14.73 -0.04 -0.45 1.16 (Free)E + p*V (eV/cell) -92190.2877 Target enthalpy (eV/cell) -92231.5285 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 0.468 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 0.229 2 11.213 0.470 0.208 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.172 0.223 3 11.354 0.564 0.190 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.212 0.231 0.254 4 11.200 0.493 0.192 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.153 0.215 5 11.250 0.460 0.226 1.977 1.977 1.972 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.235 0.192 0.237 6 11.228 0.504 0.202 1.974 1.980 1.975 1.977 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.160 0.214 13 11.213 0.375 0.223 1.983 1.973 1.977 1.981 1.973 0.003 0.006 0.007 0.004 0.005 0.243 0.241 0.218 15 11.229 0.409 0.212 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.229 17 11.210 0.382 0.219 1.982 1.974 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.240 0.213 19 11.206 0.401 0.207 1.981 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.222 21 11.206 0.373 0.222 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.242 0.241 0.213 23 11.215 0.374 0.283 1.985 1.977 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.232 25 11.192 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.211 0.391 0.214 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.231 27 11.209 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.209 0.401 0.206 1.982 1.975 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.231 0.228 0.227 29 11.210 0.394 0.215 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.225 0.226 30 11.213 0.381 0.224 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.198 0.381 0.215 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.225 39 11.226 0.431 0.191 1.984 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.206 0.402 0.204 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.193 0.376 0.218 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.006 0.229 0.230 0.224 47 11.196 0.369 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.177 0.346 0.233 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 51 11.176 0.341 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 52 11.174 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 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 54 11.175 0.335 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 11.158 0.310 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.881 -0.046 1.664 1.884 1.670 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.785 1.883 -0.046 1.703 1.863 1.653 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.739 1.827 -0.027 1.755 1.742 1.691 -0.102 -0.092 -0.082 0.008 0.005 0.004 0.006 0.005 10 6.786 1.873 -0.043 1.702 1.845 1.682 -0.083 -0.131 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.707 1.833 -0.025 1.743 1.723 1.667 -0.099 -0.090 -0.071 0.007 0.005 0.004 0.005 0.005 12 6.779 1.881 -0.045 1.707 1.853 1.647 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.874 -0.049 1.729 1.715 1.798 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.816 1.871 -0.050 1.737 1.753 1.780 -0.098 -0.106 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.797 1.874 -0.049 1.716 1.739 1.782 -0.090 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.796 1.873 -0.048 1.740 1.726 1.775 -0.098 -0.100 -0.105 0.008 0.006 0.005 0.008 0.006 22 6.807 1.874 -0.050 1.714 1.730 1.805 -0.090 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.757 1.884 -0.056 1.760 1.706 1.733 -0.104 -0.098 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.811 1.867 -0.047 1.766 1.747 1.757 -0.103 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.768 1.714 1.769 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.799 1.864 -0.043 1.762 1.738 1.751 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.800 1.864 -0.044 1.767 1.725 1.765 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.811 1.864 -0.045 1.767 1.744 1.761 -0.103 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.812 1.867 -0.047 1.780 1.712 1.773 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 40 6.803 1.859 -0.041 1.754 1.747 1.760 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.756 1.746 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.814 1.861 -0.044 1.761 1.753 1.761 -0.102 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 46 6.818 1.860 -0.044 1.752 1.749 1.780 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.814 1.860 -0.044 1.756 1.757 1.763 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.835 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 56 6.823 1.858 -0.044 1.765 1.744 1.782 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.767 1.780 1.773 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.652 1.220 0.015 0.226 0.391 0.296 0.060 0.025 0.073 0.073 0.063 0.068 0.060 0.081 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 994 MB siesta: ============================== Begin CG move = 130 ============================== outcoor: Atomic coordinates (fractional): 1.00719122 0.66069396 0.37706116 1 1 Zn 0.50596519 0.66153093 0.37706127 1 2 Zn 1.00565101 0.32255162 0.39079477 1 3 Zn 0.49588258 0.32607595 0.37984708 1 4 Zn 1.00577520 0.99659401 0.37717337 1 5 Zn 0.52162332 0.99713605 0.37697255 1 6 Zn 0.68803197 0.66259370 0.38792304 2 7 O 0.18849855 0.66118126 0.38702803 2 8 O 0.68769349 0.30899705 0.38588947 2 9 O 0.18970990 0.32777104 0.38672184 2 10 O 0.70756025 1.02556855 0.38995367 2 11 O 0.18574795 0.99709820 0.38708208 2 12 O 0.23632543 0.16168228 0.35346196 1 13 Zn 0.43673643 0.15812051 0.35091144 2 14 O 0.74502603 0.82801740 0.35604215 1 15 Zn 0.93499681 0.82854562 0.35056609 2 16 O 0.24010915 0.82924545 0.35586052 1 17 Zn 0.43882276 0.83440340 0.35303162 2 18 O 0.74478647 0.49538460 0.35611432 1 19 Zn 0.93715561 0.48590605 0.35503768 2 20 O 0.23502567 0.49466970 0.35320223 1 21 Zn 0.43407137 0.49368953 0.35267578 2 22 O 0.73437645 0.16178612 0.33514650 1 23 Zn 0.92329020 0.16515542 0.35131019 2 24 O 0.47532647 0.16178654 0.28298339 1 25 Zn 0.99513970 0.82682914 0.28385810 1 26 Zn 0.49315918 0.82910028 0.28636474 1 27 Zn 0.99323706 0.49493441 0.28813434 1 28 Zn 0.49409868 0.49407499 0.28641741 1 29 Zn 0.99499165 0.16313735 0.28626007 1 30 Zn 0.18740459 0.16153239 0.28725062 2 31 O 0.68658503 0.83174162 0.29066241 2 32 O 0.18784555 0.82693527 0.28858839 2 33 O 0.68749890 0.49375262 0.29053687 2 34 O 0.18567055 0.49728725 0.28717661 2 35 O 0.67044421 0.16169966 0.27639031 2 36 O 0.23552196 0.99281760 0.25204238 1 37 Zn 0.42973115 0.99013419 0.25189721 2 38 O 0.73582318 0.66189496 0.25374144 1 39 Zn 0.93075755 0.65948763 0.25307016 2 40 O 0.24408696 0.66219374 0.25206810 1 41 Zn 0.43902591 0.66163975 0.25344581 2 42 O 0.74418757 0.33790334 0.25091627 1 43 Zn 0.93611880 0.32961409 0.25327404 2 44 O 0.23506529 0.32992342 0.25196059 1 45 Zn 0.42963588 0.33390971 0.25204533 2 46 O 0.74387905 0.98568285 0.25070644 1 47 Zn 0.93596258 0.99640968 0.25294626 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 0.79426160 0.18340827 0.41640355 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: 131 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 0.5980 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 -92231.5247 -92231.5283 -92231.5364 0.0205 -3.5092 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: 2 -92231.5445 -92231.5187 -92231.5268 0.0263 -3.5342 Dipole moment in unit cell = 0.0000 0.0000 0.7195 D Electric field for dipole correction = -0.000000 -0.000000 -0.000347 Ry/Bohr/e siesta: 3 -92231.5239 -92231.5273 -92231.5352 0.0171 -3.5111 Dipole moment in unit cell = 0.0000 0.0000 0.7110 D Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e siesta: 4 -92231.5239 -92231.5273 -92231.5354 0.0169 -3.5108 Dipole moment in unit cell = 0.0000 0.0000 0.6607 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 5 -92231.5240 -92231.5245 -92231.5326 0.0052 -3.5048 Dipole moment in unit cell = 0.0000 0.0000 0.6582 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: 6 -92231.5238 -92231.5237 -92231.5318 0.0015 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 0.6703 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 7 -92231.5238 -92231.5236 -92231.5317 0.0010 -3.5097 Dipole moment in unit cell = 0.0000 0.0000 0.6661 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: 8 -92231.5237 -92231.5235 -92231.5316 0.0002 -3.5085 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: E_KS(eV) = -92231.5235 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.940164 -4.967206 -0.665074 ---------------------------------------- Max 1.376248 Res 0.349571 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.134377 constrained Stress-tensor-Voigt (kbar): -21.11 -29.23 -14.82 -0.02 -0.38 1.15 (Free)E + p*V (eV/cell) -92190.3203 Target enthalpy (eV/cell) -92231.5316 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 0.469 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 0.229 2 11.213 0.471 0.208 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.172 0.223 3 11.355 0.565 0.190 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.212 0.231 0.254 4 11.198 0.490 0.193 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.153 0.215 5 11.250 0.462 0.225 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.235 0.192 0.237 6 11.228 0.505 0.202 1.974 1.981 1.975 1.977 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.160 0.214 13 11.213 0.375 0.223 1.983 1.973 1.977 1.981 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.241 0.218 15 11.229 0.409 0.212 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.229 17 11.210 0.382 0.219 1.982 1.974 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.240 0.212 19 11.206 0.400 0.207 1.981 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.226 0.233 0.222 21 11.206 0.373 0.222 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.004 0.005 0.243 0.241 0.213 23 11.215 0.374 0.283 1.985 1.977 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.232 25 11.193 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.211 0.391 0.214 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.231 27 11.209 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.209 0.400 0.207 1.982 1.975 1.977 1.980 1.975 0.004 0.005 0.007 0.005 0.006 0.231 0.227 0.227 29 11.210 0.393 0.215 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 30 11.213 0.381 0.224 1.982 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.199 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.231 0.225 39 11.227 0.431 0.191 1.984 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.207 0.403 0.203 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.195 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.193 0.376 0.217 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.229 0.231 0.224 47 11.196 0.368 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.177 0.346 0.233 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 51 11.177 0.341 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 52 11.174 0.337 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 11.168 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 54 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 0.235 0.227 0.226 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 11.158 0.310 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 0.229 69 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 71 11.148 0.304 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.881 -0.046 1.664 1.885 1.670 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.784 1.883 -0.046 1.704 1.863 1.652 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.740 1.827 -0.027 1.756 1.742 1.692 -0.102 -0.092 -0.082 0.008 0.005 0.004 0.006 0.005 10 6.784 1.874 -0.043 1.701 1.844 1.682 -0.083 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.707 1.833 -0.025 1.743 1.723 1.667 -0.099 -0.090 -0.072 0.007 0.005 0.004 0.005 0.005 12 6.779 1.882 -0.045 1.707 1.852 1.647 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.874 -0.049 1.729 1.716 1.797 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.815 1.871 -0.050 1.736 1.753 1.781 -0.098 -0.106 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.797 1.874 -0.049 1.715 1.739 1.782 -0.090 -0.099 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.797 1.873 -0.048 1.741 1.727 1.775 -0.098 -0.101 -0.105 0.008 0.006 0.005 0.008 0.006 22 6.807 1.874 -0.050 1.714 1.731 1.805 -0.090 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.758 1.884 -0.056 1.760 1.706 1.733 -0.104 -0.098 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.811 1.867 -0.047 1.766 1.747 1.757 -0.103 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.768 1.713 1.769 -0.105 -0.100 -0.103 0.007 0.006 0.006 0.008 0.005 33 6.798 1.864 -0.043 1.762 1.738 1.752 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.800 1.863 -0.044 1.767 1.725 1.765 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.811 1.863 -0.045 1.767 1.744 1.761 -0.103 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.812 1.867 -0.047 1.780 1.711 1.774 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.803 1.859 -0.041 1.754 1.747 1.760 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.756 1.746 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.814 1.861 -0.044 1.761 1.752 1.762 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.752 1.749 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.814 1.860 -0.044 1.755 1.757 1.763 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.824 1.858 -0.044 1.765 1.744 1.782 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.836 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 6.841 1.860 -0.048 1.766 1.777 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.649 1.218 0.015 0.226 0.391 0.296 0.059 0.025 0.073 0.073 0.063 0.068 0.060 0.081 mulliken: Qtot = 867.000 cgvc: Finished line minimization 51. Mean atomic displacement = 0.0093 * Maximum dynamic memory allocated = 995 MB siesta: ============================== Begin CG move = 131 ============================== outcoor: Atomic coordinates (fractional): 1.00749672 0.66113447 0.37700641 1 1 Zn 0.50595792 0.66224854 0.37710217 1 2 Zn 1.00455759 0.32134936 0.39073402 1 3 Zn 0.49625334 0.32666831 0.37982149 1 4 Zn 1.00535140 0.99608108 0.37722439 1 5 Zn 0.52191228 0.99710301 0.37706886 1 6 Zn 0.68767496 0.66272372 0.38809352 2 7 O 0.18893095 0.66129391 0.38700066 2 8 O 0.68713590 0.30853452 0.38598982 2 9 O 0.18988029 0.32725202 0.38667807 2 10 O 0.70757565 1.02537493 0.39007713 2 11 O 0.18529120 0.99630880 0.38693708 2 12 O 0.23660902 0.16094442 0.35360892 1 13 Zn 0.43674782 0.15835246 0.35096853 2 14 O 0.74458315 0.82776466 0.35602065 1 15 Zn 0.93432752 0.82836888 0.35077046 2 16 O 0.24093104 0.82911734 0.35570897 1 17 Zn 0.43921060 0.83466439 0.35308985 2 18 O 0.74533379 0.49532016 0.35622951 1 19 Zn 0.93739230 0.48635626 0.35514732 2 20 O 0.23491832 0.49439096 0.35342493 1 21 Zn 0.43388131 0.49310450 0.35227983 2 22 O 0.73417495 0.16194347 0.33525432 1 23 Zn 0.92292766 0.16423843 0.35115041 2 24 O 0.47457651 0.16175870 0.28295466 1 25 Zn 0.99480793 0.82685300 0.28400305 1 26 Zn 0.49286149 0.82941701 0.28639147 1 27 Zn 0.99398967 0.49477817 0.28779347 1 28 Zn 0.49393950 0.49409604 0.28650234 1 29 Zn 0.99528044 0.16288735 0.28611718 1 30 Zn 0.18731188 0.16158975 0.28736251 2 31 O 0.68642732 0.83169782 0.29055474 2 32 O 0.18707325 0.82697700 0.28847344 2 33 O 0.68752869 0.49361548 0.29061563 2 34 O 0.18598939 0.49722876 0.28732734 2 35 O 0.67009328 0.16164451 0.27649972 2 36 O 0.23526602 0.99306735 0.25207734 1 37 Zn 0.42924991 0.99022548 0.25189044 2 38 O 0.73579065 0.66182811 0.25398641 1 39 Zn 0.93084870 0.65942063 0.25307239 2 40 O 0.24447034 0.66217409 0.25205396 1 41 Zn 0.43858804 0.66199088 0.25335155 2 42 O 0.74399098 0.33766230 0.25100517 1 43 Zn 0.93597535 0.32929382 0.25335079 2 44 O 0.23519150 0.32998699 0.25194245 1 45 Zn 0.42917744 0.33348520 0.25196714 2 46 O 0.74408315 0.98601331 0.25079087 1 47 Zn 0.93600469 0.99649416 0.25304472 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 0.79440381 0.18246793 0.41645042 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: 132 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 0.6253 D Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5302 -92231.5096 -92231.5177 0.0188 -3.5103 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: 2 -92231.5410 -92231.5221 -92231.5302 0.0289 -3.5223 Dipole moment in unit cell = 0.0000 0.0000 0.7675 D Electric field for dipole correction = -0.000000 -0.000000 -0.000370 Ry/Bohr/e siesta: 3 -92231.5280 -92231.5149 -92231.5229 0.0131 -3.5124 Dipole moment in unit cell = 0.0000 0.0000 0.6639 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 4 -92231.5276 -92231.5179 -92231.5260 0.0099 -3.5081 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: 5 -92231.5281 -92231.5212 -92231.5293 0.0060 -3.5067 Dipole moment in unit cell = 0.0000 0.0000 0.6805 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 6 -92231.5277 -92231.5256 -92231.5337 0.0013 -3.5096 Dipole moment in unit cell = 0.0000 0.0000 0.6858 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 7 -92231.5277 -92231.5256 -92231.5337 0.0013 -3.5099 Dipole moment in unit cell = 0.0000 0.0000 0.6797 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 8 -92231.5275 -92231.5268 -92231.5350 0.0006 -3.5093 Dipole moment in unit cell = 0.0000 0.0000 0.6793 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: 9 -92231.5275 -92231.5269 -92231.5350 0.0005 -3.5093 Dipole moment in unit cell = 0.0000 0.0000 0.6812 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: E_KS(eV) = -92231.5272 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.247962 -5.038158 -0.630591 ---------------------------------------- Max 1.376787 Res 0.350492 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.193967 constrained Stress-tensor-Voigt (kbar): -21.24 -29.24 -14.70 0.03 -0.36 1.13 (Free)E + p*V (eV/cell) -92190.3086 Target enthalpy (eV/cell) -92231.5353 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 0.468 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 0.229 2 11.215 0.473 0.207 1.979 1.981 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.172 0.223 3 11.359 0.569 0.188 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.212 0.232 0.255 4 11.196 0.487 0.194 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.214 5 11.248 0.458 0.226 1.977 1.977 1.972 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.235 0.192 0.237 6 11.228 0.505 0.202 1.974 1.981 1.975 1.977 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.160 0.214 13 11.213 0.375 0.223 1.983 1.973 1.977 1.981 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.241 0.218 15 11.229 0.408 0.213 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.210 0.382 0.219 1.982 1.974 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.212 19 11.208 0.404 0.205 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.205 0.372 0.223 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.003 0.005 0.243 0.241 0.212 23 11.214 0.372 0.283 1.985 1.977 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.209 0.232 25 11.192 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.210 0.390 0.215 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.231 27 11.209 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 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 0.227 0.227 29 11.210 0.394 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 0.226 30 11.210 0.377 0.225 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.199 0.381 0.215 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 39 11.227 0.432 0.191 1.984 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.206 0.402 0.204 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.195 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.193 0.374 0.218 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.229 0.231 0.224 47 11.196 0.369 0.227 1.980 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.177 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 51 11.176 0.341 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 52 11.175 0.338 0.238 1.981 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 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 54 11.176 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 0.227 0.226 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 11.158 0.310 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.881 -0.046 1.664 1.883 1.669 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.785 1.883 -0.046 1.704 1.863 1.652 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.739 1.827 -0.027 1.756 1.742 1.690 -0.102 -0.092 -0.081 0.008 0.005 0.004 0.006 0.005 10 6.783 1.874 -0.043 1.699 1.847 1.681 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.708 1.833 -0.025 1.745 1.723 1.667 -0.100 -0.090 -0.071 0.007 0.005 0.004 0.005 0.005 12 6.780 1.881 -0.045 1.708 1.853 1.647 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.798 1.874 -0.049 1.730 1.716 1.796 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.817 1.871 -0.050 1.737 1.754 1.780 -0.098 -0.106 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.799 1.875 -0.050 1.716 1.740 1.783 -0.090 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.796 1.873 -0.047 1.739 1.728 1.772 -0.098 -0.101 -0.104 0.008 0.006 0.005 0.008 0.006 22 6.806 1.874 -0.050 1.716 1.728 1.805 -0.091 -0.098 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.758 1.884 -0.056 1.760 1.708 1.733 -0.105 -0.098 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.811 1.867 -0.047 1.766 1.748 1.756 -0.103 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.767 1.714 1.769 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.798 1.864 -0.043 1.763 1.739 1.750 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.863 -0.043 1.766 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.811 1.864 -0.045 1.767 1.744 1.759 -0.104 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.811 1.867 -0.047 1.779 1.711 1.774 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.803 1.859 -0.041 1.753 1.747 1.760 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.756 1.747 1.769 -0.100 -0.104 -0.107 0.008 0.006 0.006 0.008 0.006 44 6.814 1.861 -0.044 1.760 1.754 1.762 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.815 1.860 -0.044 1.756 1.758 1.764 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.823 1.858 -0.044 1.765 1.744 1.781 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 6.829 1.858 -0.045 1.768 1.757 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 6.842 1.859 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.650 1.217 0.015 0.227 0.388 0.297 0.060 0.025 0.075 0.074 0.063 0.068 0.060 0.081 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 995 MB siesta: ============================== Begin CG move = 132 ============================== outcoor: Atomic coordinates (fractional): 1.00739728 0.66099108 0.37702423 1 1 Zn 0.50596029 0.66201496 0.37708885 1 2 Zn 1.00491351 0.32174070 0.39075379 1 3 Zn 0.49613265 0.32647549 0.37982982 1 4 Zn 1.00548935 0.99624804 0.37720779 1 5 Zn 0.52181822 0.99711376 0.37703751 1 6 Zn 0.68779117 0.66268140 0.38803802 2 7 O 0.18879020 0.66125724 0.38700956 2 8 O 0.68731740 0.30868508 0.38595715 2 9 O 0.18982483 0.32742096 0.38669232 2 10 O 0.70757063 1.02543795 0.39003694 2 11 O 0.18543987 0.99656575 0.38698428 2 12 O 0.23651671 0.16118460 0.35356108 1 13 Zn 0.43674411 0.15827696 0.35094995 2 14 O 0.74472731 0.82784693 0.35602765 1 15 Zn 0.93454537 0.82842641 0.35070393 2 16 O 0.24066351 0.82915904 0.35575830 1 17 Zn 0.43908436 0.83457943 0.35307090 2 18 O 0.74515564 0.49534114 0.35619201 1 19 Zn 0.93731525 0.48620971 0.35511163 2 20 O 0.23495326 0.49448169 0.35335244 1 21 Zn 0.43394318 0.49329493 0.35240872 2 22 O 0.73424054 0.16189225 0.33521922 1 23 Zn 0.92304566 0.16453691 0.35120242 2 24 O 0.47482063 0.16176776 0.28296401 1 25 Zn 0.99491592 0.82684523 0.28395587 1 26 Zn 0.49295839 0.82931391 0.28638277 1 27 Zn 0.99374469 0.49482902 0.28790443 1 28 Zn 0.49399131 0.49408919 0.28647469 1 29 Zn 0.99518644 0.16296873 0.28616369 1 30 Zn 0.18734206 0.16157108 0.28732609 2 31 O 0.68647866 0.83171208 0.29058979 2 32 O 0.18732464 0.82696342 0.28851086 2 33 O 0.68751899 0.49366012 0.29058999 2 34 O 0.18588561 0.49724780 0.28727828 2 35 O 0.67020751 0.16166246 0.27646411 2 36 O 0.23534933 0.99298605 0.25206596 1 37 Zn 0.42940655 0.99019576 0.25189265 2 38 O 0.73580124 0.66184987 0.25390667 1 39 Zn 0.93081903 0.65944244 0.25307167 2 40 O 0.24434555 0.66218048 0.25205856 1 41 Zn 0.43873057 0.66187659 0.25338223 2 42 O 0.74405497 0.33774076 0.25097624 1 43 Zn 0.93602204 0.32939807 0.25332581 2 44 O 0.23515041 0.32996630 0.25194835 1 45 Zn 0.42932666 0.33362338 0.25199259 2 46 O 0.74401671 0.98590574 0.25076339 1 47 Zn 0.93599098 0.99646666 0.25301267 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 0.79435752 0.18277402 0.41643516 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: 133 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 0.6994 D Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5290 -92231.5332 -92231.5413 0.0204 -3.5090 Dipole moment in unit cell = 0.0000 0.0000 0.4818 D Electric field for dipole correction = -0.000000 -0.000000 -0.000232 Ry/Bohr/e siesta: 2 -92231.5311 -92231.5284 -92231.5366 0.0099 -3.5052 Dipole moment in unit cell = 0.0000 0.0000 0.6395 D Electric field for dipole correction = -0.000000 -0.000000 -0.000308 Ry/Bohr/e siesta: 3 -92231.5289 -92231.5319 -92231.5401 0.0142 -3.5078 Dipole moment in unit cell = 0.0000 0.0000 0.6603 D Electric field for dipole correction = -0.000000 -0.000000 -0.000318 Ry/Bohr/e siesta: 4 -92231.5288 -92231.5299 -92231.5380 0.0058 -3.5092 Dipole moment in unit cell = 0.0000 0.0000 0.6832 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: 5 -92231.5287 -92231.5295 -92231.5376 0.0044 -3.5100 Dipole moment in unit cell = 0.0000 0.0000 0.6770 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 6 -92231.5287 -92231.5287 -92231.5368 0.0008 -3.5090 Dipole moment in unit cell = 0.0000 0.0000 0.6750 D Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e siesta: 7 -92231.5287 -92231.5287 -92231.5368 0.0007 -3.5089 Dipole moment in unit cell = 0.0000 0.0000 0.6776 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: 8 -92231.5287 -92231.5286 -92231.5368 0.0002 -3.5090 Dipole moment in unit cell = 0.0000 0.0000 0.6776 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: E_KS(eV) = -92231.5286 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.146986 -5.009267 -0.654343 ---------------------------------------- Max 1.376613 Res 0.349648 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.101768 constrained Stress-tensor-Voigt (kbar): -21.20 -29.24 -14.74 0.02 -0.36 1.13 (Free)E + p*V (eV/cell) -92190.3089 Target enthalpy (eV/cell) -92231.5367 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 0.468 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 0.229 2 11.214 0.473 0.207 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.172 0.223 3 11.358 0.568 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.212 0.232 0.255 4 11.197 0.488 0.194 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.153 0.214 5 11.248 0.459 0.226 1.977 1.977 1.972 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.235 0.192 0.237 6 11.228 0.505 0.202 1.974 1.981 1.975 1.977 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.160 0.214 13 11.213 0.375 0.223 1.983 1.973 1.977 1.981 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.241 0.218 15 11.229 0.409 0.213 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.210 0.382 0.219 1.982 1.974 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.212 19 11.207 0.403 0.206 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.222 21 11.205 0.372 0.223 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.003 0.005 0.243 0.241 0.213 23 11.214 0.373 0.283 1.985 1.977 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.209 0.232 25 11.192 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.211 0.390 0.214 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.231 27 11.209 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.209 0.400 0.206 1.982 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.227 0.227 29 11.210 0.394 0.215 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 30 11.211 0.378 0.225 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.199 0.381 0.215 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 39 11.227 0.431 0.191 1.984 1.975 1.976 1.981 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.206 0.403 0.204 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.195 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.193 0.375 0.218 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.229 0.231 0.224 47 11.196 0.369 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.177 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 51 11.176 0.341 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 52 11.174 0.338 0.238 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 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 54 11.176 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 0.227 0.226 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 11.158 0.310 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.881 -0.046 1.664 1.884 1.670 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.784 1.883 -0.046 1.704 1.863 1.652 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.739 1.827 -0.027 1.756 1.742 1.691 -0.102 -0.092 -0.082 0.008 0.005 0.004 0.006 0.005 10 6.783 1.874 -0.043 1.700 1.846 1.681 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.708 1.833 -0.025 1.744 1.723 1.667 -0.100 -0.090 -0.071 0.007 0.005 0.004 0.005 0.005 12 6.779 1.881 -0.045 1.707 1.853 1.647 -0.084 -0.135 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.874 -0.049 1.729 1.716 1.797 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.816 1.871 -0.050 1.737 1.754 1.780 -0.098 -0.106 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.799 1.875 -0.050 1.716 1.740 1.783 -0.090 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.796 1.873 -0.048 1.740 1.728 1.773 -0.098 -0.101 -0.104 0.008 0.006 0.005 0.008 0.006 22 6.806 1.874 -0.050 1.716 1.729 1.805 -0.091 -0.098 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.758 1.884 -0.056 1.760 1.707 1.733 -0.105 -0.098 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.811 1.867 -0.047 1.766 1.747 1.756 -0.103 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.768 1.714 1.769 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.798 1.864 -0.043 1.762 1.739 1.751 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.863 -0.043 1.766 1.724 1.765 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.811 1.864 -0.045 1.767 1.744 1.760 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.867 -0.047 1.779 1.711 1.774 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.803 1.859 -0.041 1.753 1.747 1.760 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.756 1.746 1.769 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.814 1.861 -0.044 1.761 1.753 1.762 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.815 1.860 -0.044 1.756 1.758 1.764 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.823 1.858 -0.044 1.765 1.744 1.781 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 6.843 1.860 -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 1.860 -0.048 1.766 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.842 1.859 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.650 1.217 0.015 0.227 0.389 0.296 0.060 0.025 0.074 0.074 0.063 0.068 0.060 0.081 mulliken: Qtot = 867.000 cgvc: Finished line minimization 52. Mean atomic displacement = 0.0063 * Maximum dynamic memory allocated = 996 MB siesta: ============================== Begin CG move = 133 ============================== outcoor: Atomic coordinates (fractional): 1.00783651 0.66090905 0.37689298 1 1 Zn 0.50572900 0.66162468 0.37706567 1 2 Zn 1.00501128 0.32043846 0.39069836 1 3 Zn 0.49606328 0.32675062 0.37972865 1 4 Zn 1.00548008 0.99605512 0.37720803 1 5 Zn 0.52206145 0.99733665 0.37699097 1 6 Zn 0.68755416 0.66269993 0.38815918 2 7 O 0.18915767 0.66142914 0.38701218 2 8 O 0.68720223 0.30803180 0.38612329 2 9 O 0.18969864 0.32714124 0.38671022 2 10 O 0.70763118 1.02532823 0.39016394 2 11 O 0.18524429 0.99591867 0.38690298 2 12 O 0.23668020 0.16100039 0.35369446 1 13 Zn 0.43672490 0.15849901 0.35104599 2 14 O 0.74456232 0.82770860 0.35605275 1 15 Zn 0.93411523 0.82831018 0.35078429 2 16 O 0.24172485 0.82907681 0.35569558 1 17 Zn 0.43929830 0.83488336 0.35305473 2 18 O 0.74529148 0.49536020 0.35626185 1 19 Zn 0.93730418 0.48596313 0.35513522 2 20 O 0.23501783 0.49426389 0.35346764 1 21 Zn 0.43391261 0.49328248 0.35225467 2 22 O 0.73411297 0.16192914 0.33519484 1 23 Zn 0.92273672 0.16382969 0.35104360 2 24 O 0.47461494 0.16176332 0.28304013 1 25 Zn 0.99477440 0.82683798 0.28406456 1 26 Zn 0.49280085 0.82943511 0.28633545 1 27 Zn 0.99398781 0.49478999 0.28758054 1 28 Zn 0.49367018 0.49403299 0.28639555 1 29 Zn 0.99515295 0.16285669 0.28616983 1 30 Zn 0.18736084 0.16163694 0.28739788 2 31 O 0.68637839 0.83174022 0.29061618 2 32 O 0.18699774 0.82696566 0.28846913 2 33 O 0.68743258 0.49351209 0.29064163 2 34 O 0.18612336 0.49715949 0.28733627 2 35 O 0.67004524 0.16160876 0.27651171 2 36 O 0.23518538 0.99314741 0.25207355 1 37 Zn 0.42924559 0.99025475 0.25188598 2 38 O 0.73577584 0.66176928 0.25411600 1 39 Zn 0.93085801 0.65949233 0.25307826 2 40 O 0.24415761 0.66218734 0.25206074 1 41 Zn 0.43863866 0.66180756 0.25336227 2 42 O 0.74398307 0.33767115 0.25101651 1 43 Zn 0.93606692 0.32919008 0.25336804 2 44 O 0.23525252 0.32989351 0.25194601 1 45 Zn 0.42921226 0.33358399 0.25198805 2 46 O 0.74386004 0.98610622 0.25080682 1 47 Zn 0.93597785 0.99640929 0.25306657 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 0.79426414 0.18224840 0.41646966 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: 134 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 0.5238 D Electric field for dipole correction = -0.000000 -0.000000 -0.000252 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5361 -92231.5473 -92231.5554 0.0127 -3.5117 Dipole moment in unit cell = 0.0000 0.0000 2.0534 D Electric field for dipole correction = -0.000000 -0.000000 -0.000990 Ry/Bohr/e siesta: 2 -92231.6036 -92231.5202 -92231.5284 0.0397 -3.5722 Dipole moment in unit cell = 0.0000 0.0000 0.6995 D Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e siesta: 3 -92231.5347 -92231.5454 -92231.5535 0.0111 -3.5140 Dipole moment in unit cell = 0.0000 0.0000 0.6947 D Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e siesta: 4 -92231.5347 -92231.5454 -92231.5535 0.0111 -3.5139 Dipole moment in unit cell = 0.0000 0.0000 0.6718 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: 5 -92231.5346 -92231.5394 -92231.5475 0.0053 -3.5051 Dipole moment in unit cell = 0.0000 0.0000 0.6114 D Electric field for dipole correction = -0.000000 -0.000000 -0.000295 Ry/Bohr/e siesta: 6 -92231.5348 -92231.5386 -92231.5467 0.0042 -3.5041 Dipole moment in unit cell = 0.0000 0.0000 0.6818 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: 7 -92231.5345 -92231.5351 -92231.5432 0.0010 -3.5103 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: 8 -92231.5344 -92231.5350 -92231.5431 0.0010 -3.5101 Dipole moment in unit cell = 0.0000 0.0000 0.6678 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 9 -92231.5343 -92231.5343 -92231.5423 0.0003 -3.5098 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: E_KS(eV) = -92231.5342 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.433646 -4.949491 -0.484155 ---------------------------------------- Max 1.376787 Res 0.349910 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.141207 constrained Stress-tensor-Voigt (kbar): -21.27 -29.32 -14.71 0.01 -0.45 1.10 (Free)E + p*V (eV/cell) -92190.2385 Target enthalpy (eV/cell) -92231.5423 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 0.469 0.208 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.229 2 11.214 0.473 0.207 1.979 1.980 1.972 1.983 1.972 0.007 0.004 0.001 0.002 0.008 0.231 0.172 0.223 3 11.359 0.569 0.188 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.212 0.232 0.254 4 11.196 0.487 0.195 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.154 0.214 5 11.248 0.458 0.227 1.977 1.977 1.972 1.974 1.968 0.009 0.005 0.003 0.005 0.008 0.235 0.193 0.237 6 11.227 0.504 0.203 1.974 1.981 1.975 1.977 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.160 0.214 13 11.213 0.375 0.223 1.983 1.973 1.977 1.981 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.241 0.218 15 11.228 0.408 0.213 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.209 0.381 0.219 1.981 1.974 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.210 0.406 0.205 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.205 0.372 0.223 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.003 0.005 0.243 0.241 0.212 23 11.214 0.372 0.284 1.985 1.977 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.209 0.232 25 11.193 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.210 0.389 0.215 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.231 27 11.209 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 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 0.227 0.227 29 11.209 0.392 0.215 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 30 11.209 0.377 0.226 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.200 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.224 39 11.227 0.433 0.190 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.207 0.403 0.203 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.195 0.367 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.193 0.375 0.218 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.229 0.231 0.224 47 11.196 0.369 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.177 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 51 11.177 0.341 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 52 11.175 0.338 0.238 1.981 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.227 0.225 53 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 54 11.176 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 11.158 0.310 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.881 -0.046 1.664 1.883 1.669 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.784 1.884 -0.047 1.704 1.863 1.651 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.738 1.827 -0.027 1.757 1.741 1.690 -0.102 -0.092 -0.081 0.008 0.005 0.004 0.006 0.005 10 6.784 1.874 -0.043 1.699 1.847 1.681 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.708 1.832 -0.025 1.746 1.723 1.667 -0.100 -0.090 -0.071 0.007 0.005 0.004 0.005 0.005 12 6.780 1.880 -0.045 1.708 1.854 1.647 -0.085 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.874 -0.049 1.729 1.717 1.797 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.817 1.870 -0.050 1.738 1.755 1.780 -0.098 -0.106 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.800 1.874 -0.050 1.717 1.741 1.783 -0.090 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.794 1.873 -0.047 1.738 1.729 1.770 -0.097 -0.101 -0.104 0.008 0.006 0.005 0.007 0.006 22 6.808 1.874 -0.050 1.716 1.729 1.806 -0.091 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.759 1.884 -0.056 1.761 1.709 1.733 -0.105 -0.099 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.810 1.867 -0.047 1.766 1.747 1.756 -0.103 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.767 1.714 1.769 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.798 1.864 -0.043 1.762 1.739 1.750 -0.102 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.863 -0.043 1.765 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.767 1.744 1.760 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.812 1.867 -0.047 1.779 1.711 1.774 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.803 1.859 -0.041 1.753 1.747 1.760 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.756 1.747 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.861 -0.044 1.760 1.754 1.762 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.820 1.860 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.815 1.860 -0.044 1.755 1.758 1.763 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.835 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 56 6.822 1.858 -0.044 1.764 1.744 1.781 -0.104 -0.105 -0.107 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.648 1.213 0.015 0.226 0.388 0.298 0.060 0.025 0.075 0.074 0.064 0.068 0.060 0.081 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 997 MB siesta: ============================== Begin CG move = 134 ============================== outcoor: Atomic coordinates (fractional): 1.00853927 0.66077781 0.37668296 1 1 Zn 0.50535893 0.66100024 0.37702857 1 2 Zn 1.00516771 0.31835486 0.39060966 1 3 Zn 0.49595227 0.32719083 0.37956678 1 4 Zn 1.00546524 0.99574643 0.37720841 1 5 Zn 0.52245060 0.99769326 0.37691649 1 6 Zn 0.68717496 0.66272957 0.38835303 2 7 O 0.18974562 0.66170416 0.38701637 2 8 O 0.68701797 0.30698656 0.38638912 2 9 O 0.18949675 0.32669368 0.38673886 2 10 O 0.70772806 1.02515268 0.39036713 2 11 O 0.18493136 0.99488332 0.38677290 2 12 O 0.23694177 0.16070565 0.35390787 1 13 Zn 0.43669416 0.15885430 0.35119965 2 14 O 0.74429835 0.82748728 0.35609291 1 15 Zn 0.93342699 0.82812422 0.35091285 2 16 O 0.24342299 0.82894524 0.35559522 1 17 Zn 0.43964061 0.83536965 0.35302885 2 18 O 0.74550883 0.49539070 0.35637358 1 19 Zn 0.93728646 0.48556861 0.35517296 2 20 O 0.23512114 0.49391540 0.35365196 1 21 Zn 0.43386369 0.49326256 0.35200820 2 22 O 0.73390885 0.16198817 0.33515582 1 23 Zn 0.92224240 0.16269813 0.35078950 2 24 O 0.47428583 0.16175620 0.28316193 1 25 Zn 0.99454796 0.82682639 0.28423848 1 26 Zn 0.49254880 0.82962902 0.28625973 1 27 Zn 0.99437679 0.49472753 0.28706231 1 28 Zn 0.49315637 0.49394306 0.28626892 1 29 Zn 0.99509936 0.16267743 0.28617966 1 30 Zn 0.18739089 0.16174230 0.28751274 2 31 O 0.68621797 0.83178525 0.29065842 2 32 O 0.18647471 0.82696924 0.28840235 2 33 O 0.68729433 0.49327525 0.29072424 2 34 O 0.18650377 0.49701819 0.28742906 2 35 O 0.66978561 0.16152283 0.27658787 2 36 O 0.23492307 0.99340557 0.25208570 1 37 Zn 0.42898804 0.99034912 0.25187532 2 38 O 0.73573519 0.66164034 0.25445092 1 39 Zn 0.93092038 0.65957217 0.25308879 2 40 O 0.24385690 0.66219830 0.25206421 1 41 Zn 0.43849159 0.66169712 0.25333034 2 42 O 0.74386802 0.33755977 0.25108094 1 43 Zn 0.93613872 0.32885731 0.25343561 2 44 O 0.23541588 0.32977705 0.25194225 1 45 Zn 0.42902920 0.33352098 0.25198078 2 46 O 0.74360938 0.98642699 0.25087632 1 47 Zn 0.93595685 0.99631749 0.25315280 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 0.79411473 0.18140742 0.41652486 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: 135 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 0.4411 D Electric field for dipole correction = -0.000000 -0.000000 -0.000213 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5363 -92231.5550 -92231.5631 0.0250 -3.5154 Dipole moment in unit cell = 0.0000 0.0000 2.6566 D Electric field for dipole correction = -0.000000 -0.000000 -0.001280 Ry/Bohr/e siesta: 2 -92231.6735 -92231.5036 -92231.5118 0.0595 -3.6132 Dipole moment in unit cell = 0.0000 0.0000 0.7362 D Electric field for dipole correction = -0.000000 -0.000000 -0.000355 Ry/Bohr/e siesta: 3 -92231.5334 -92231.5513 -92231.5597 0.0214 -3.5184 Dipole moment in unit cell = 0.0000 0.0000 0.7331 D Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e siesta: 4 -92231.5334 -92231.5514 -92231.5594 0.0214 -3.5183 Dipole moment in unit cell = 0.0000 0.0000 0.6754 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 5 -92231.5331 -92231.5397 -92231.5478 0.0092 -3.5027 Dipole moment in unit cell = 0.0000 0.0000 0.6078 D Electric field for dipole correction = -0.000000 -0.000000 -0.000293 Ry/Bohr/e siesta: 6 -92231.5333 -92231.5392 -92231.5472 0.0083 -3.5011 Dipole moment in unit cell = 0.0000 0.0000 0.6846 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: 7 -92231.5325 -92231.5325 -92231.5406 0.0018 -3.5121 Dipole moment in unit cell = 0.0000 0.0000 0.6686 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 8 -92231.5324 -92231.5324 -92231.5405 0.0014 -3.5118 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: 9 -92231.5323 -92231.5317 -92231.5398 0.0005 -3.5111 Dipole moment in unit cell = 0.0000 0.0000 0.6557 D Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e siesta: 10 -92231.5323 -92231.5317 -92231.5398 0.0005 -3.5112 Dipole moment in unit cell = 0.0000 0.0000 0.6569 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: 11 -92231.5323 -92231.5319 -92231.5399 0.0003 -3.5111 Dipole moment in unit cell = 0.0000 0.0000 0.6569 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: E_KS(eV) = -92231.5319 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.671452 -4.659983 -0.198257 ---------------------------------------- Max 1.376976 Res 0.351776 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.142395 constrained Stress-tensor-Voigt (kbar): -21.46 -29.43 -14.67 0.02 -0.59 1.10 (Free)E + p*V (eV/cell) -92190.0785 Target enthalpy (eV/cell) -92231.5399 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 0.471 0.208 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.229 2 11.215 0.474 0.207 1.979 1.980 1.973 1.983 1.972 0.007 0.004 0.002 0.002 0.008 0.230 0.172 0.223 3 11.360 0.570 0.188 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.213 0.233 0.254 4 11.195 0.485 0.196 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.154 0.214 5 11.246 0.455 0.228 1.977 1.977 1.972 1.973 1.968 0.009 0.005 0.003 0.005 0.008 0.235 0.193 0.237 6 11.226 0.502 0.203 1.974 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.239 0.161 0.214 13 11.214 0.375 0.223 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.243 0.242 0.218 15 11.227 0.406 0.213 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.208 0.379 0.220 1.981 1.975 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.213 0.411 0.203 1.981 1.976 1.977 1.982 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.224 21 11.204 0.371 0.223 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.003 0.005 0.243 0.241 0.212 23 11.213 0.370 0.285 1.985 1.977 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.209 0.233 25 11.193 0.374 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.209 0.387 0.216 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.231 27 11.210 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 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 0.232 0.227 0.228 29 11.207 0.389 0.217 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 30 11.207 0.374 0.227 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.200 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.224 39 11.228 0.435 0.189 1.983 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.208 0.404 0.203 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.195 0.368 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.193 0.374 0.219 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.196 0.369 0.227 1.980 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 11.167 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 50 11.177 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 51 11.177 0.341 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 52 11.175 0.339 0.237 1.981 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 53 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 54 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 0.227 0.226 61 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 63 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 0.229 0.230 0.229 65 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 67 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 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.777 1.882 -0.046 1.663 1.882 1.668 -0.080 -0.142 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.784 1.884 -0.047 1.704 1.863 1.651 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.738 1.827 -0.027 1.758 1.739 1.690 -0.102 -0.092 -0.081 0.007 0.005 0.003 0.006 0.004 10 6.786 1.873 -0.043 1.699 1.849 1.682 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.709 1.831 -0.025 1.749 1.724 1.666 -0.100 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.781 1.879 -0.045 1.709 1.856 1.646 -0.085 -0.136 -0.074 0.007 0.006 0.006 0.006 0.006 14 6.801 1.874 -0.049 1.729 1.719 1.797 -0.093 -0.098 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.817 1.870 -0.050 1.739 1.756 1.778 -0.099 -0.106 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.801 1.874 -0.050 1.718 1.743 1.782 -0.091 -0.101 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.790 1.873 -0.046 1.735 1.730 1.766 -0.097 -0.101 -0.102 0.008 0.006 0.005 0.007 0.006 22 6.810 1.875 -0.051 1.717 1.730 1.807 -0.091 -0.099 -0.114 0.009 0.007 0.006 0.008 0.006 24 6.761 1.884 -0.056 1.763 1.710 1.732 -0.105 -0.099 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.810 1.867 -0.046 1.766 1.746 1.756 -0.103 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.766 1.715 1.770 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.798 1.864 -0.043 1.762 1.741 1.749 -0.101 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.863 -0.043 1.764 1.724 1.767 -0.103 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.767 1.744 1.759 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.813 1.867 -0.047 1.780 1.711 1.775 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.804 1.859 -0.042 1.753 1.748 1.761 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.759 1.756 1.762 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.821 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.815 1.860 -0.044 1.755 1.758 1.763 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.835 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 56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 6.830 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 58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 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 68 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 70 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 72 6.842 1.860 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110 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 1.762 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.643 1.207 0.015 0.226 0.385 0.300 0.060 0.025 0.076 0.074 0.064 0.068 0.061 0.082 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 997 MB siesta: ============================== Begin CG move = 135 ============================== outcoor: Atomic coordinates (fractional): 1.00806989 0.66086547 0.37682323 1 1 Zn 0.50560610 0.66141731 0.37705335 1 2 Zn 1.00506323 0.31974651 0.39066890 1 3 Zn 0.49602641 0.32689681 0.37967490 1 4 Zn 1.00547515 0.99595260 0.37720815 1 5 Zn 0.52219068 0.99745508 0.37696623 1 6 Zn 0.68742823 0.66270977 0.38822355 2 7 O 0.18935292 0.66152047 0.38701357 2 8 O 0.68714104 0.30768469 0.38621157 2 9 O 0.18963160 0.32699261 0.38671973 2 10 O 0.70766335 1.02526994 0.39023142 2 11 O 0.18514037 0.99557484 0.38685978 2 12 O 0.23676706 0.16090251 0.35376533 1 13 Zn 0.43671469 0.15861700 0.35109702 2 14 O 0.74447466 0.82763510 0.35606608 1 15 Zn 0.93388667 0.82824842 0.35082698 2 16 O 0.24228879 0.82903312 0.35566225 1 17 Zn 0.43941198 0.83504486 0.35304613 2 18 O 0.74536366 0.49537033 0.35629895 1 19 Zn 0.93729829 0.48583211 0.35514775 2 20 O 0.23505214 0.49414816 0.35352885 1 21 Zn 0.43389636 0.49327586 0.35217282 2 22 O 0.73404518 0.16194875 0.33518188 1 23 Zn 0.92257256 0.16345391 0.35095922 2 24 O 0.47450564 0.16176095 0.28308058 1 25 Zn 0.99469920 0.82683413 0.28412232 1 26 Zn 0.49271715 0.82949950 0.28631031 1 27 Zn 0.99411698 0.49476925 0.28740844 1 28 Zn 0.49349955 0.49400312 0.28635350 1 29 Zn 0.99513515 0.16279716 0.28617310 1 30 Zn 0.18737082 0.16167193 0.28743602 2 31 O 0.68632512 0.83175517 0.29063021 2 32 O 0.18682405 0.82696685 0.28844695 2 33 O 0.68738667 0.49343344 0.29066906 2 34 O 0.18624969 0.49711257 0.28736709 2 35 O 0.66995902 0.16158022 0.27653700 2 36 O 0.23509827 0.99323314 0.25207758 1 37 Zn 0.42916006 0.99028609 0.25188244 2 38 O 0.73576234 0.66172646 0.25422722 1 39 Zn 0.93087873 0.65951884 0.25308176 2 40 O 0.24405775 0.66219098 0.25206189 1 41 Zn 0.43858982 0.66177089 0.25335167 2 42 O 0.74394486 0.33763416 0.25103790 1 43 Zn 0.93609076 0.32907957 0.25339048 2 44 O 0.23530677 0.32985484 0.25194476 1 45 Zn 0.42915147 0.33356307 0.25198563 2 46 O 0.74377680 0.98621275 0.25082990 1 47 Zn 0.93597088 0.99637880 0.25309520 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 0.79421452 0.18196912 0.41648799 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: 136 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 0.8248 D Electric field for dipole correction = -0.000000 -0.000000 -0.000398 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5373 -92231.5182 -92231.5263 0.0233 -3.5090 Dipole moment in unit cell = -0.0000 -0.0000 -0.8189 D Electric field for dipole correction = 0.000000 0.000000 0.000395 Ry/Bohr/e siesta: 2 -92231.6303 -92231.5244 -92231.5325 0.0488 -3.5369 Dipole moment in unit cell = 0.0000 0.0000 0.6456 D Electric field for dipole correction = -0.000000 -0.000000 -0.000311 Ry/Bohr/e siesta: 3 -92231.5361 -92231.5206 -92231.5291 0.0205 -3.5060 Dipole moment in unit cell = 0.0000 0.0000 0.6283 D Electric field for dipole correction = -0.000000 -0.000000 -0.000303 Ry/Bohr/e siesta: 4 -92231.5361 -92231.5211 -92231.5292 0.0197 -3.5062 Dipole moment in unit cell = 0.0000 0.0000 0.6639 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 5 -92231.5363 -92231.5307 -92231.5388 0.0077 -3.5182 Dipole moment in unit cell = 0.0000 0.0000 0.5525 D Electric field for dipole correction = -0.000000 -0.000000 -0.000266 Ry/Bohr/e siesta: 6 -92231.5363 -92231.5323 -92231.5404 0.0064 -3.5110 Dipole moment in unit cell = 0.0000 0.0000 0.6581 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: 7 -92231.5357 -92231.5343 -92231.5424 0.0010 -3.5097 Dipole moment in unit cell = 0.0000 0.0000 0.6770 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 8 -92231.5355 -92231.5345 -92231.5425 0.0008 -3.5103 Dipole moment in unit cell = 0.0000 0.0000 0.6678 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 9 -92231.5354 -92231.5349 -92231.5430 0.0004 -3.5101 Dipole moment in unit cell = 0.0000 0.0000 0.6699 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: E_KS(eV) = -92231.5351 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.566025 -4.859943 -0.418556 ---------------------------------------- Max 1.376693 Res 0.350283 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.125532 constrained Stress-tensor-Voigt (kbar): -21.29 -29.35 -14.69 0.02 -0.51 1.10 (Free)E + p*V (eV/cell) -92190.2219 Target enthalpy (eV/cell) -92231.5432 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 0.469 0.208 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.229 2 11.215 0.473 0.207 1.979 1.980 1.972 1.983 1.972 0.007 0.004 0.001 0.002 0.008 0.231 0.172 0.223 3 11.359 0.569 0.188 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.213 0.232 0.254 4 11.196 0.486 0.195 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.154 0.214 5 11.247 0.457 0.227 1.977 1.977 1.972 1.974 1.968 0.009 0.005 0.003 0.005 0.008 0.235 0.193 0.237 6 11.227 0.503 0.203 1.974 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.214 13 11.213 0.375 0.223 1.983 1.973 1.977 1.981 1.973 0.003 0.006 0.007 0.004 0.005 0.244 0.241 0.218 15 11.228 0.407 0.213 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.209 0.380 0.220 1.981 1.974 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.211 0.408 0.204 1.981 1.976 1.977 1.982 1.973 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.205 0.371 0.223 1.983 1.973 1.977 1.982 1.974 0.003 0.006 0.007 0.003 0.005 0.243 0.241 0.212 23 11.213 0.371 0.284 1.985 1.977 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.209 0.232 25 11.193 0.374 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.210 0.388 0.215 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.231 27 11.210 0.392 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 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 0.227 0.227 29 11.208 0.391 0.216 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 30 11.209 0.376 0.226 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.200 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.224 39 11.227 0.433 0.190 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.207 0.403 0.203 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.195 0.367 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.193 0.374 0.218 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.196 0.369 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.177 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 51 11.177 0.341 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 52 11.175 0.338 0.238 1.981 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.225 53 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 54 11.176 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 61 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 63 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 0.230 0.229 65 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 67 11.158 0.310 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.778 1.881 -0.046 1.664 1.883 1.669 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.784 1.884 -0.047 1.704 1.863 1.651 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.738 1.827 -0.027 1.757 1.740 1.690 -0.102 -0.092 -0.081 0.008 0.005 0.004 0.006 0.005 10 6.785 1.874 -0.043 1.699 1.848 1.681 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.709 1.832 -0.025 1.747 1.723 1.667 -0.100 -0.090 -0.071 0.007 0.005 0.004 0.005 0.005 12 6.780 1.880 -0.045 1.708 1.855 1.647 -0.085 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.729 1.718 1.797 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.817 1.870 -0.050 1.738 1.755 1.779 -0.099 -0.106 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.800 1.874 -0.050 1.717 1.742 1.783 -0.091 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.792 1.873 -0.047 1.737 1.729 1.769 -0.097 -0.101 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.808 1.874 -0.050 1.717 1.730 1.806 -0.091 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.760 1.884 -0.056 1.762 1.709 1.732 -0.105 -0.099 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.810 1.867 -0.046 1.766 1.747 1.756 -0.103 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.767 1.714 1.769 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.798 1.864 -0.043 1.762 1.740 1.750 -0.102 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.863 -0.043 1.765 1.724 1.766 -0.103 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.767 1.744 1.759 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.812 1.867 -0.047 1.779 1.711 1.774 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.804 1.859 -0.042 1.753 1.748 1.760 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.861 -0.044 1.760 1.755 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.820 1.860 -0.044 1.753 1.751 1.780 -0.101 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 48 6.815 1.860 -0.044 1.755 1.758 1.763 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.835 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 56 6.822 1.858 -0.044 1.764 1.744 1.780 -0.104 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 6.830 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 58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 6.842 1.860 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110 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 1.762 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.646 1.211 0.015 0.226 0.387 0.299 0.060 0.025 0.075 0.074 0.064 0.068 0.061 0.082 mulliken: Qtot = 867.000 cgvc: Finished line minimization 53. Mean atomic displacement = 0.0096 * Maximum dynamic memory allocated = 999 MB siesta: ============================== Begin CG move = 136 ============================== outcoor: Atomic coordinates (fractional): 1.00881853 0.66030391 0.37668857 1 1 Zn 0.50565811 0.66136117 0.37701452 1 2 Zn 1.00507128 0.31773859 0.39059275 1 3 Zn 0.49619705 0.32688666 0.37968064 1 4 Zn 1.00543161 0.99567492 0.37716766 1 5 Zn 0.52283715 0.99793565 0.37691692 1 6 Zn 0.68686794 0.66245136 0.38834140 2 7 O 0.19012484 0.66164578 0.38699327 2 8 O 0.68708829 0.30731164 0.38643898 2 9 O 0.18950086 0.32677974 0.38682888 2 10 O 0.70768192 1.02487556 0.39038890 2 11 O 0.18536468 0.99507327 0.38677625 2 12 O 0.23672924 0.16063892 0.35405020 1 13 Zn 0.43665534 0.15869846 0.35121590 2 14 O 0.74438814 0.82752408 0.35616390 1 15 Zn 0.93371112 0.82790884 0.35088837 2 16 O 0.24452121 0.82892240 0.35568421 1 17 Zn 0.44028138 0.83512831 0.35300080 2 18 O 0.74515573 0.49533692 0.35638292 1 19 Zn 0.93757362 0.48488979 0.35508986 2 20 O 0.23484872 0.49415573 0.35368164 1 21 Zn 0.43371414 0.49353181 0.35208260 2 22 O 0.73412868 0.16186125 0.33528579 1 23 Zn 0.92227226 0.16251937 0.35067211 2 24 O 0.47474477 0.16179063 0.28311289 1 25 Zn 0.99460922 0.82686744 0.28436585 1 26 Zn 0.49263189 0.82933406 0.28623341 1 27 Zn 0.99387205 0.49477728 0.28695816 1 28 Zn 0.49355936 0.49399496 0.28621978 1 29 Zn 0.99516143 0.16268939 0.28625701 1 30 Zn 0.18750516 0.16177222 0.28755886 2 31 O 0.68611459 0.83193846 0.29074592 2 32 O 0.18688684 0.82695070 0.28844939 2 33 O 0.68696768 0.49311685 0.29078196 2 34 O 0.18651392 0.49694987 0.28740007 2 35 O 0.66950394 0.16164449 0.27648775 2 36 O 0.23503879 0.99323615 0.25207844 1 37 Zn 0.42906516 0.99049667 0.25188450 2 38 O 0.73569910 0.66170704 0.25453705 1 39 Zn 0.93077713 0.65975861 0.25305554 2 40 O 0.24399249 0.66224873 0.25208153 1 41 Zn 0.43854115 0.66170207 0.25336583 2 42 O 0.74407912 0.33771528 0.25102446 1 43 Zn 0.93601528 0.32879853 0.25331972 2 44 O 0.23507930 0.32966708 0.25196382 1 45 Zn 0.42929711 0.33345624 0.25199486 2 46 O 0.74375601 0.98619143 0.25084874 1 47 Zn 0.93575727 0.99613378 0.25308457 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 0.79398491 0.18132103 0.41657527 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: 137 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 0.6141 D Electric field for dipole correction = -0.000000 -0.000000 -0.000296 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5407 -92231.5229 -92231.5310 0.0223 -3.5121 Dipole moment in unit cell = 0.0000 0.0000 1.2934 D Electric field for dipole correction = -0.000000 -0.000000 -0.000623 Ry/Bohr/e siesta: 2 -92231.5590 -92231.5329 -92231.5410 0.0279 -3.5234 Dipole moment in unit cell = 0.0000 0.0000 0.7700 D Electric field for dipole correction = -0.000000 -0.000000 -0.000371 Ry/Bohr/e siesta: 3 -92231.5393 -92231.5266 -92231.5345 0.0179 -3.5127 Dipole moment in unit cell = 0.0000 0.0000 0.7130 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 4 -92231.5391 -92231.5284 -92231.5365 0.0151 -3.5100 Dipole moment in unit cell = 0.0000 0.0000 0.6501 D Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e siesta: 5 -92231.5398 -92231.5342 -92231.5423 0.0061 -3.5039 Dipole moment in unit cell = 0.0000 0.0000 0.6985 D Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e siesta: 6 -92231.5390 -92231.5372 -92231.5453 0.0015 -3.5103 Dipole moment in unit cell = 0.0000 0.0000 0.6869 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 7 -92231.5391 -92231.5375 -92231.5455 0.0016 -3.5104 Dipole moment in unit cell = 0.0000 0.0000 0.6840 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: 8 -92231.5388 -92231.5382 -92231.5463 0.0004 -3.5094 Dipole moment in unit cell = 0.0000 0.0000 0.6826 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: E_KS(eV) = -92231.5383 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.583296 -4.544265 -0.199780 ---------------------------------------- Max 1.377409 Res 0.351004 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.162827 constrained Stress-tensor-Voigt (kbar): -21.49 -29.31 -14.56 0.02 -0.60 1.18 (Free)E + p*V (eV/cell) -92190.2106 Target enthalpy (eV/cell) -92231.5464 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 0.473 0.207 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.176 0.229 2 11.213 0.471 0.208 1.979 1.980 1.972 1.982 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.173 0.223 3 11.360 0.569 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.213 0.233 0.254 4 11.197 0.487 0.195 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.214 5 11.247 0.457 0.227 1.977 1.977 1.973 1.974 1.968 0.009 0.005 0.003 0.005 0.008 0.235 0.193 0.237 6 11.226 0.501 0.204 1.974 1.981 1.974 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.239 0.161 0.214 13 11.214 0.374 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.244 0.242 0.218 15 11.228 0.407 0.213 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.208 0.380 0.219 1.981 1.975 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.213 0.411 0.203 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.224 21 11.204 0.371 0.223 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.003 0.005 0.243 0.241 0.212 23 11.214 0.371 0.285 1.985 1.977 1.961 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.233 25 11.192 0.372 0.225 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.209 0.389 0.215 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.231 27 11.209 0.391 0.217 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.213 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 0.227 0.228 29 11.206 0.389 0.217 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 30 11.208 0.375 0.226 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.200 0.383 0.214 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.224 39 11.229 0.436 0.189 1.983 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.208 0.404 0.203 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.195 0.367 0.228 1.981 1.977 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.193 0.375 0.218 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.197 0.370 0.227 1.980 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.176 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 51 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 52 11.175 0.338 0.238 1.981 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 53 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 54 11.176 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 0.227 0.226 61 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 63 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 0.229 0.230 0.229 65 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 67 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 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 1.981 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 0.482 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.778 1.881 -0.046 1.664 1.882 1.669 -0.081 -0.142 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.784 1.884 -0.047 1.704 1.864 1.650 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.738 1.827 -0.027 1.757 1.740 1.690 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.785 1.873 -0.043 1.698 1.849 1.681 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.710 1.832 -0.025 1.748 1.724 1.667 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.780 1.879 -0.044 1.708 1.857 1.646 -0.085 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.729 1.718 1.796 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.817 1.870 -0.050 1.739 1.756 1.778 -0.099 -0.106 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.803 1.874 -0.050 1.719 1.744 1.783 -0.091 -0.101 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.788 1.873 -0.046 1.733 1.728 1.766 -0.096 -0.100 -0.102 0.008 0.006 0.005 0.007 0.006 22 6.807 1.874 -0.050 1.716 1.730 1.806 -0.091 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.763 1.884 -0.056 1.764 1.711 1.732 -0.105 -0.099 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.809 1.867 -0.046 1.765 1.746 1.756 -0.103 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.767 1.714 1.770 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.797 1.864 -0.043 1.761 1.741 1.748 -0.101 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.766 1.743 1.759 -0.103 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.867 -0.047 1.780 1.711 1.773 -0.111 -0.089 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.804 1.859 -0.042 1.753 1.748 1.760 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.813 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 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 48 6.814 1.860 -0.044 1.756 1.758 1.762 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.835 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 56 6.821 1.858 -0.044 1.763 1.744 1.779 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 6.842 1.859 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110 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 1.762 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 -0.052 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 1.721 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 1.874 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 1.875 1.642 -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 1.874 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 2.645 1.210 0.015 0.226 0.383 0.300 0.060 0.025 0.076 0.074 0.064 0.068 0.060 0.082 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 1000 MB siesta: ============================== Begin CG move = 137 ============================== outcoor: Atomic coordinates (fractional): 1.00853465 0.66051685 0.37673963 1 1 Zn 0.50563839 0.66138245 0.37702924 1 2 Zn 1.00506823 0.31849999 0.39062163 1 3 Zn 0.49613235 0.32689051 0.37967846 1 4 Zn 1.00544812 0.99578022 0.37718301 1 5 Zn 0.52259201 0.99775341 0.37693562 1 6 Zn 0.68708041 0.66254935 0.38829671 2 7 O 0.18983213 0.66159826 0.38700097 2 8 O 0.68710829 0.30745310 0.38635275 2 9 O 0.18955043 0.32686046 0.38678749 2 10 O 0.70767488 1.02502511 0.39032918 2 11 O 0.18527962 0.99526347 0.38680792 2 12 O 0.23674358 0.16073887 0.35394218 1 13 Zn 0.43667785 0.15866757 0.35117082 2 14 O 0.74442095 0.82756618 0.35612681 1 15 Zn 0.93377769 0.82803761 0.35086509 2 16 O 0.24367468 0.82896438 0.35567588 1 17 Zn 0.43995170 0.83509667 0.35301799 2 18 O 0.74523458 0.49534958 0.35635108 1 19 Zn 0.93746921 0.48524712 0.35511181 2 20 O 0.23492585 0.49415286 0.35362370 1 21 Zn 0.43378324 0.49343475 0.35211681 2 22 O 0.73409702 0.16189443 0.33524639 1 23 Zn 0.92238614 0.16287375 0.35078098 2 24 O 0.47465409 0.16177938 0.28310064 1 25 Zn 0.99464334 0.82685481 0.28427351 1 26 Zn 0.49266422 0.82939680 0.28626257 1 27 Zn 0.99396493 0.49477423 0.28712891 1 28 Zn 0.49353668 0.49399806 0.28627049 1 29 Zn 0.99515146 0.16273025 0.28622519 1 30 Zn 0.18745422 0.16173419 0.28751228 2 31 O 0.68619442 0.83186896 0.29070204 2 32 O 0.18686303 0.82695682 0.28844847 2 33 O 0.68712656 0.49323690 0.29073915 2 34 O 0.18641372 0.49701156 0.28738756 2 35 O 0.66967651 0.16162012 0.27650643 2 36 O 0.23506135 0.99323501 0.25207811 1 37 Zn 0.42910114 0.99041682 0.25188372 2 38 O 0.73572308 0.66171440 0.25441957 1 39 Zn 0.93081565 0.65966769 0.25306548 2 40 O 0.24401723 0.66222683 0.25207408 1 41 Zn 0.43855961 0.66172817 0.25336046 2 42 O 0.74402821 0.33768452 0.25102956 1 43 Zn 0.93604391 0.32890510 0.25334655 2 44 O 0.23516555 0.32973828 0.25195659 1 45 Zn 0.42924188 0.33349675 0.25199136 2 46 O 0.74376389 0.98619952 0.25084160 1 47 Zn 0.93583827 0.99622669 0.25308860 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 0.79407198 0.18156679 0.41654217 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: 138 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 0.7078 D Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5401 -92231.5446 -92231.5527 0.0127 -3.5088 Dipole moment in unit cell = 0.0000 0.0000 0.3843 D Electric field for dipole correction = -0.000000 -0.000000 -0.000185 Ry/Bohr/e siesta: 2 -92231.5448 -92231.5395 -92231.5476 0.0119 -3.5088 Dipole moment in unit cell = 0.0000 0.0000 0.6560 D Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e siesta: 3 -92231.5400 -92231.5438 -92231.5520 0.0104 -3.5086 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: 4 -92231.5400 -92231.5426 -92231.5507 0.0070 -3.5101 Dipole moment in unit cell = 0.0000 0.0000 0.6854 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: 5 -92231.5400 -92231.5412 -92231.5493 0.0037 -3.5120 Dipole moment in unit cell = 0.0000 0.0000 0.6779 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: 6 -92231.5400 -92231.5402 -92231.5483 0.0009 -3.5094 Dipole moment in unit cell = 0.0000 0.0000 0.6735 D Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e siesta: 7 -92231.5400 -92231.5402 -92231.5482 0.0008 -3.5093 Dipole moment in unit cell = 0.0000 0.0000 0.6767 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 8 -92231.5400 -92231.5399 -92231.5480 0.0002 -3.5098 Dipole moment in unit cell = 0.0000 0.0000 0.6766 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: E_KS(eV) = -92231.5400 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.668736 -4.686873 -0.282832 ---------------------------------------- Max 1.377067 Res 0.350324 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.122718 constrained Stress-tensor-Voigt (kbar): -21.38 -29.34 -14.60 0.02 -0.57 1.15 (Free)E + p*V (eV/cell) -92190.2394 Target enthalpy (eV/cell) -92231.5480 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 0.472 0.207 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.177 0.229 2 11.214 0.472 0.208 1.979 1.980 1.972 1.982 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.173 0.223 3 11.360 0.569 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.213 0.233 0.254 4 11.197 0.487 0.195 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.154 0.214 5 11.247 0.457 0.227 1.977 1.977 1.973 1.974 1.968 0.009 0.005 0.003 0.005 0.008 0.235 0.193 0.237 6 11.226 0.502 0.204 1.974 1.981 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.214 13 11.213 0.374 0.224 1.983 1.973 1.977 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.244 0.242 0.218 15 11.228 0.407 0.213 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.230 17 11.208 0.380 0.219 1.981 1.975 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.212 0.410 0.203 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.224 21 11.204 0.371 0.223 1.983 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.003 0.005 0.243 0.241 0.212 23 11.214 0.371 0.284 1.985 1.977 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.209 0.233 25 11.192 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.210 0.389 0.215 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.231 27 11.209 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 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 0.227 0.228 29 11.207 0.390 0.217 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 30 11.208 0.375 0.226 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.200 0.383 0.215 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.224 39 11.228 0.435 0.189 1.983 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.207 0.404 0.203 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.195 0.367 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.193 0.375 0.218 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.197 0.369 0.227 1.980 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.177 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 51 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 52 11.175 0.338 0.238 1.981 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 53 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 54 11.176 0.337 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.235 0.227 0.226 61 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 63 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 0.229 0.230 0.229 65 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 67 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 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.778 1.881 -0.046 1.664 1.882 1.669 -0.081 -0.142 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.785 1.884 -0.047 1.704 1.864 1.651 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.738 1.827 -0.027 1.757 1.740 1.690 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.785 1.873 -0.043 1.699 1.849 1.681 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.710 1.832 -0.025 1.748 1.724 1.667 -0.100 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.780 1.879 -0.045 1.708 1.856 1.646 -0.085 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.729 1.718 1.797 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.817 1.870 -0.050 1.738 1.755 1.779 -0.099 -0.106 -0.106 0.008 0.006 0.005 0.008 0.007 18 6.802 1.874 -0.050 1.718 1.743 1.783 -0.091 -0.101 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.790 1.873 -0.046 1.734 1.728 1.767 -0.096 -0.101 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.807 1.874 -0.050 1.716 1.730 1.806 -0.091 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.762 1.884 -0.056 1.763 1.710 1.732 -0.105 -0.099 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.809 1.867 -0.046 1.766 1.746 1.756 -0.103 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.767 1.714 1.770 -0.104 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.798 1.864 -0.043 1.761 1.740 1.749 -0.101 -0.105 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.766 1.743 1.759 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.811 1.867 -0.047 1.779 1.711 1.774 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.804 1.859 -0.042 1.753 1.748 1.760 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.813 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 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 48 6.814 1.860 -0.044 1.756 1.758 1.763 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.835 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 56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 6.842 1.859 -0.048 1.766 1.779 1.775 -0.105 -0.111 -0.110 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 1.762 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.645 1.210 0.015 0.226 0.385 0.300 0.060 0.025 0.076 0.074 0.064 0.068 0.060 0.082 mulliken: Qtot = 867.000 cgvc: Finished line minimization 54. Mean atomic displacement = 0.0060 * Maximum dynamic memory allocated = 1000 MB siesta: ============================== Begin CG move = 138 ============================== outcoor: Atomic coordinates (fractional): 1.00910838 0.65999983 0.37676671 1 1 Zn 0.50571118 0.66170315 0.37703228 1 2 Zn 1.00486015 0.31850328 0.39061496 1 3 Zn 0.49620744 0.32689358 0.37978646 1 4 Zn 1.00574738 0.99557157 0.37716907 1 5 Zn 0.52293111 0.99800923 0.37695217 1 6 Zn 0.68710664 0.66230367 0.38829047 2 7 O 0.19031968 0.66173490 0.38699111 2 8 O 0.68727720 0.30786539 0.38641720 2 9 O 0.18954910 0.32701286 0.38692299 2 10 O 0.70782499 1.02469432 0.39037677 2 11 O 0.18557219 0.99531175 0.38682883 2 12 O 0.23656852 0.16086114 0.35419822 1 13 Zn 0.43664463 0.15841590 0.35117643 2 14 O 0.74453770 0.82745225 0.35618519 1 15 Zn 0.93417269 0.82757763 0.35088776 2 16 O 0.24427600 0.82891067 0.35577024 1 17 Zn 0.44121539 0.83502814 0.35299346 2 18 O 0.74531422 0.49520068 0.35634457 1 19 Zn 0.93775369 0.48453301 0.35500297 2 20 O 0.23483280 0.49411857 0.35363811 1 21 Zn 0.43370691 0.49343239 0.35224825 2 22 O 0.73402932 0.16181087 0.33514279 1 23 Zn 0.92248803 0.16267159 0.35061915 2 24 O 0.47487903 0.16181821 0.28304032 1 25 Zn 0.99484926 0.82698882 0.28450487 1 26 Zn 0.49274927 0.82923691 0.28624409 1 27 Zn 0.99388412 0.49479419 0.28717786 1 28 Zn 0.49384227 0.49401606 0.28633439 1 29 Zn 0.99534873 0.16264327 0.28620404 1 30 Zn 0.18752623 0.16163507 0.28759249 2 31 O 0.68612584 0.83205008 0.29082149 2 32 O 0.18738356 0.82694739 0.28855279 2 33 O 0.68694828 0.49306989 0.29081372 2 34 O 0.18616157 0.49698419 0.28735355 2 35 O 0.66974423 0.16177725 0.27654041 2 36 O 0.23521849 0.99309305 0.25210811 1 37 Zn 0.42921951 0.99049249 0.25190326 2 38 O 0.73564540 0.66184670 0.25442393 1 39 Zn 0.93055022 0.65998769 0.25302562 2 40 O 0.24418809 0.66218160 0.25209576 1 41 Zn 0.43860131 0.66180550 0.25336870 2 42 O 0.74405865 0.33777814 0.25096518 1 43 Zn 0.93590410 0.32873606 0.25318373 2 44 O 0.23507514 0.32966777 0.25199369 1 45 Zn 0.42942489 0.33338633 0.25197785 2 46 O 0.74387756 0.98595010 0.25080924 1 47 Zn 0.93573696 0.99606062 0.25303132 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 0.79390279 0.18144834 0.41667924 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: 139 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 0.8143 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 -92231.5460 -92231.4974 -92231.5054 0.0344 -3.5090 Dipole moment in unit cell = -0.0000 -0.0000 -0.3709 D Electric field for dipole correction = 0.000000 0.000000 0.000179 Ry/Bohr/e siesta: 2 -92231.5932 -92231.5397 -92231.5478 0.0277 -3.5107 Dipole moment in unit cell = 0.0000 0.0000 0.6260 D Electric field for dipole correction = -0.000000 -0.000000 -0.000302 Ry/Bohr/e siesta: 3 -92231.5455 -92231.5060 -92231.5145 0.0285 -3.5050 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: 4 -92231.5456 -92231.5116 -92231.5197 0.0243 -3.5050 Dipole moment in unit cell = 0.0000 0.0000 0.6829 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: 5 -92231.5455 -92231.5391 -92231.5472 0.0034 -3.5134 Dipole moment in unit cell = 0.0000 0.0000 0.6254 D Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e siesta: 6 -92231.5453 -92231.5400 -92231.5480 0.0029 -3.5095 Dipole moment in unit cell = 0.0000 0.0000 0.7007 D Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e siesta: 7 -92231.5449 -92231.5435 -92231.5516 0.0008 -3.5071 Dipole moment in unit cell = 0.0000 0.0000 0.7147 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 8 -92231.5449 -92231.5437 -92231.5517 0.0008 -3.5078 Dipole moment in unit cell = 0.0000 0.0000 0.7021 D Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e siesta: 9 -92231.5448 -92231.5442 -92231.5523 0.0003 -3.5084 Dipole moment in unit cell = 0.0000 0.0000 0.7024 D Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e siesta: E_KS(eV) = -92231.5445 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.418295 -4.666963 -0.224351 ---------------------------------------- Max 1.376719 Res 0.350341 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.104334 constrained Stress-tensor-Voigt (kbar): -21.47 -29.17 -14.58 0.07 -0.47 1.21 (Free)E + p*V (eV/cell) -92190.3034 Target enthalpy (eV/cell) -92231.5525 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 0.473 0.207 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.176 0.229 2 11.212 0.470 0.208 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.173 0.223 3 11.360 0.568 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.213 0.233 0.254 4 11.198 0.489 0.194 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.214 5 11.248 0.458 0.226 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.235 0.193 0.237 6 11.225 0.500 0.204 1.974 1.980 1.974 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.214 13 11.213 0.374 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.243 0.242 0.218 15 11.227 0.408 0.213 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.229 17 11.208 0.380 0.219 1.981 1.975 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.212 0.409 0.203 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.205 0.371 0.223 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.003 0.005 0.243 0.241 0.212 23 11.214 0.372 0.284 1.985 1.978 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.209 0.233 25 11.191 0.372 0.225 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.211 0.390 0.214 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.237 0.224 0.231 27 11.207 0.389 0.217 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.213 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 0.227 0.228 29 11.208 0.391 0.216 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 30 11.209 0.376 0.226 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.201 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 39 11.230 0.436 0.189 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.208 0.404 0.203 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.194 0.367 0.228 1.981 1.977 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.194 0.376 0.217 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.197 0.370 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.176 0.346 0.233 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 51 11.177 0.341 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 52 11.174 0.337 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 53 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 54 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 0.227 0.226 61 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 63 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 0.230 0.229 65 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 67 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 0.338 0.235 1.981 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 0.482 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.881 -0.046 1.664 1.883 1.669 -0.081 -0.142 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.785 1.884 -0.047 1.704 1.864 1.650 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.737 1.827 -0.026 1.756 1.740 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.785 1.874 -0.043 1.698 1.849 1.681 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.710 1.832 -0.025 1.747 1.725 1.667 -0.100 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.781 1.879 -0.045 1.708 1.857 1.646 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.874 -0.049 1.728 1.718 1.796 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.817 1.870 -0.050 1.738 1.755 1.779 -0.099 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 18 6.804 1.874 -0.050 1.718 1.743 1.785 -0.091 -0.101 -0.110 0.008 0.007 0.005 0.008 0.007 20 6.790 1.873 -0.047 1.735 1.728 1.768 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.807 1.874 -0.050 1.715 1.730 1.805 -0.091 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.761 1.883 -0.056 1.763 1.710 1.732 -0.105 -0.099 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.809 1.867 -0.046 1.765 1.746 1.755 -0.103 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.767 1.714 1.770 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.797 1.864 -0.043 1.761 1.740 1.749 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.044 1.766 1.725 1.765 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.766 1.744 1.759 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.812 1.867 -0.047 1.780 1.710 1.774 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.803 1.859 -0.041 1.753 1.748 1.759 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.813 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.861 -0.044 1.760 1.755 1.761 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 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 48 6.814 1.860 -0.044 1.757 1.757 1.762 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.771 1.759 1.778 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.762 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.647 1.213 0.015 0.226 0.385 0.300 0.060 0.024 0.075 0.073 0.064 0.068 0.060 0.082 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 1001 MB siesta: ============================== Begin CG move = 139 ============================== outcoor: Atomic coordinates (fractional): 1.01002634 0.65917260 0.37681003 1 1 Zn 0.50582765 0.66221627 0.37703714 1 2 Zn 1.00452724 0.31850853 0.39060430 1 3 Zn 0.49632759 0.32689850 0.37995926 1 4 Zn 1.00622618 0.99523772 0.37714676 1 5 Zn 0.52347366 0.99841855 0.37697866 1 6 Zn 0.68714861 0.66191059 0.38828049 2 7 O 0.19109976 0.66195352 0.38697533 2 8 O 0.68754745 0.30852505 0.38652032 2 9 O 0.18954697 0.32725669 0.38713979 2 10 O 0.70806518 1.02416505 0.39045290 2 11 O 0.18604031 0.99538900 0.38686228 2 12 O 0.23628842 0.16105676 0.35460789 1 13 Zn 0.43659148 0.15801323 0.35118540 2 14 O 0.74472449 0.82726996 0.35627861 1 15 Zn 0.93480468 0.82684166 0.35092403 2 16 O 0.24523812 0.82882473 0.35592121 1 17 Zn 0.44323728 0.83491849 0.35295421 2 18 O 0.74544163 0.49496243 0.35633416 1 19 Zn 0.93820884 0.48339044 0.35482883 2 20 O 0.23468392 0.49406372 0.35366118 1 21 Zn 0.43358480 0.49342860 0.35245854 2 22 O 0.73392100 0.16167718 0.33497703 1 23 Zn 0.92265106 0.16234814 0.35036023 2 24 O 0.47523892 0.16188034 0.28294381 1 25 Zn 0.99517873 0.82720322 0.28487505 1 26 Zn 0.49288534 0.82898109 0.28621453 1 27 Zn 0.99375482 0.49482612 0.28725618 1 28 Zn 0.49433120 0.49404486 0.28643663 1 29 Zn 0.99566436 0.16250409 0.28617021 1 30 Zn 0.18764144 0.16147648 0.28772083 2 31 O 0.68601611 0.83233988 0.29101260 2 32 O 0.18821641 0.82693230 0.28871972 2 33 O 0.68666303 0.49280268 0.29093303 2 34 O 0.18575812 0.49694038 0.28729912 2 35 O 0.66985257 0.16202865 0.27659479 2 36 O 0.23546991 0.99286593 0.25215610 1 37 Zn 0.42940889 0.99061356 0.25193453 2 38 O 0.73552111 0.66205837 0.25443091 1 39 Zn 0.93012553 0.66049969 0.25296183 2 40 O 0.24446146 0.66210922 0.25213045 1 41 Zn 0.43866803 0.66192924 0.25338188 2 42 O 0.74410736 0.33792792 0.25086217 1 43 Zn 0.93568040 0.32846560 0.25292321 2 44 O 0.23493047 0.32955497 0.25205304 1 45 Zn 0.42971771 0.33320967 0.25195623 2 46 O 0.74405943 0.98555105 0.25075747 1 47 Zn 0.93557487 0.99579491 0.25293967 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 0.79363209 0.18125884 0.41689855 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: 140 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 0.9365 D Electric field for dipole correction = -0.000000 -0.000000 -0.000451 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5401 -92231.4664 -92231.4744 0.0251 -3.5087 Dipole moment in unit cell = -0.0000 -0.0000 -1.1512 D Electric field for dipole correction = 0.000000 0.000000 0.000555 Ry/Bohr/e siesta: 2 -92231.6864 -92231.5191 -92231.5271 0.0424 -3.5470 Dipole moment in unit cell = 0.0000 0.0000 0.7069 D Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e siesta: 3 -92231.5380 -92231.4753 -92231.4839 0.0222 -3.5028 Dipole moment in unit cell = 0.0000 0.0000 0.6800 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 4 -92231.5381 -92231.4776 -92231.4857 0.0214 -3.5025 Dipole moment in unit cell = 0.0000 0.0000 0.7354 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 5 -92231.5378 -92231.5213 -92231.5294 0.0052 -3.5135 Dipole moment in unit cell = 0.0000 0.0000 0.6950 D Electric field for dipole correction = -0.000000 -0.000000 -0.000335 Ry/Bohr/e siesta: 6 -92231.5378 -92231.5215 -92231.5296 0.0051 -3.5119 Dipole moment in unit cell = 0.0000 0.0000 0.7249 D Electric field for dipole correction = -0.000000 -0.000000 -0.000349 Ry/Bohr/e siesta: 7 -92231.5369 -92231.5336 -92231.5417 0.0011 -3.5042 Dipole moment in unit cell = 0.0000 0.0000 0.7305 D Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e siesta: 8 -92231.5369 -92231.5337 -92231.5418 0.0010 -3.5042 Dipole moment in unit cell = 0.0000 0.0000 0.7387 D Electric field for dipole correction = -0.000000 -0.000000 -0.000356 Ry/Bohr/e siesta: 9 -92231.5367 -92231.5357 -92231.5438 0.0004 -3.5064 Dipole moment in unit cell = 0.0000 0.0000 0.7391 D Electric field for dipole correction = -0.000000 -0.000000 -0.000356 Ry/Bohr/e siesta: E_KS(eV) = -92231.5358 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.123302 -4.551771 -0.107273 ---------------------------------------- Max 1.377720 Res 0.353586 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.334492 constrained Stress-tensor-Voigt (kbar): -21.49 -28.85 -14.53 0.10 -0.31 1.34 (Free)E + p*V (eV/cell) -92190.5118 Target enthalpy (eV/cell) -92231.5439 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 0.475 0.206 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.176 0.228 2 11.210 0.467 0.209 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.173 0.224 3 11.360 0.567 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.233 0.254 4 11.201 0.492 0.193 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.214 5 11.249 0.460 0.225 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.235 0.192 0.237 6 11.224 0.496 0.206 1.974 1.980 1.974 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.162 0.215 13 11.213 0.373 0.225 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.243 0.242 0.218 15 11.227 0.408 0.212 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.228 17 11.209 0.382 0.219 1.981 1.975 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.212 19 11.211 0.408 0.204 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.205 0.371 0.223 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.003 0.005 0.242 0.241 0.213 23 11.215 0.374 0.283 1.985 1.978 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.216 0.209 0.233 25 11.190 0.370 0.225 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.213 0.393 0.212 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.231 27 11.205 0.385 0.219 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.224 0.225 28 11.214 0.407 0.204 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.232 0.227 0.228 29 11.209 0.393 0.215 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 30 11.210 0.377 0.225 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.235 37 11.201 0.385 0.213 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 39 11.232 0.438 0.188 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.228 41 11.208 0.405 0.203 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.194 0.365 0.229 1.981 1.977 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.195 0.379 0.216 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.197 0.370 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.176 0.347 0.232 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 51 11.177 0.341 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 52 11.173 0.335 0.239 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 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 0.224 54 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 0.227 0.226 61 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 63 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 0.230 0.229 65 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 67 11.158 0.310 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.244 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 0.338 0.235 1.981 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 0.482 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 11.210 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 6.780 1.881 -0.046 1.665 1.884 1.670 -0.081 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.786 1.883 -0.047 1.705 1.865 1.650 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.735 1.826 -0.026 1.754 1.740 1.688 -0.101 -0.092 -0.080 0.007 0.005 0.004 0.006 0.005 10 6.784 1.874 -0.043 1.697 1.849 1.681 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.710 1.831 -0.025 1.746 1.725 1.666 -0.100 -0.091 -0.070 0.007 0.006 0.004 0.005 0.005 12 6.782 1.879 -0.045 1.707 1.859 1.646 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.797 1.874 -0.048 1.728 1.717 1.794 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.006 16 6.816 1.870 -0.050 1.738 1.754 1.780 -0.099 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 18 6.806 1.874 -0.051 1.718 1.743 1.789 -0.091 -0.101 -0.111 0.008 0.007 0.005 0.008 0.007 20 6.790 1.873 -0.047 1.735 1.726 1.770 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.805 1.874 -0.050 1.714 1.730 1.804 -0.090 -0.099 -0.113 0.009 0.006 0.005 0.008 0.006 24 6.760 1.883 -0.056 1.763 1.709 1.731 -0.105 -0.098 -0.100 0.007 0.006 0.007 0.007 0.006 31 6.807 1.867 -0.046 1.764 1.746 1.754 -0.103 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.767 1.714 1.771 -0.105 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.796 1.864 -0.043 1.761 1.739 1.748 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.044 1.767 1.725 1.764 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.766 1.744 1.758 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.812 1.868 -0.047 1.782 1.709 1.774 -0.112 -0.088 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.801 1.859 -0.041 1.754 1.746 1.757 -0.101 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.813 1.862 -0.044 1.756 1.748 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.861 -0.044 1.761 1.755 1.760 -0.102 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.752 1.749 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.814 1.860 -0.044 1.758 1.757 1.760 -0.102 -0.106 -0.104 0.008 0.006 0.006 0.008 0.006 55 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 56 6.821 1.858 -0.044 1.763 1.743 1.780 -0.104 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.006 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 6.842 1.860 -0.048 1.767 1.780 1.773 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 72 6.843 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 -0.051 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 1.762 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 -0.052 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 1.721 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 -0.083 -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 -0.038 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 2.649 1.218 0.015 0.226 0.385 0.301 0.060 0.023 0.074 0.073 0.064 0.068 0.060 0.082 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 1002 MB siesta: ============================== Begin CG move = 140 ============================== outcoor: Atomic coordinates (fractional): 1.00919496 0.65992181 0.37677079 1 1 Zn 0.50572216 0.66175155 0.37703274 1 2 Zn 1.00482875 0.31850378 0.39061396 1 3 Zn 0.49621877 0.32689404 0.37980276 1 4 Zn 1.00579254 0.99554008 0.37716697 1 5 Zn 0.52298228 0.99804784 0.37695467 1 6 Zn 0.68711060 0.66226660 0.38828953 2 7 O 0.19039326 0.66175552 0.38698962 2 8 O 0.68730269 0.30792761 0.38642692 2 9 O 0.18954890 0.32703585 0.38694344 2 10 O 0.70784765 1.02464439 0.39038395 2 11 O 0.18561635 0.99531904 0.38683199 2 12 O 0.23654210 0.16087959 0.35423686 1 13 Zn 0.43663961 0.15837792 0.35117727 2 14 O 0.74455532 0.82743505 0.35619400 1 15 Zn 0.93423230 0.82750821 0.35089118 2 16 O 0.24436675 0.82890257 0.35578448 1 17 Zn 0.44140609 0.83501779 0.35298976 2 18 O 0.74532623 0.49517820 0.35634359 1 19 Zn 0.93779662 0.48442524 0.35498655 2 20 O 0.23481876 0.49411340 0.35364029 1 21 Zn 0.43369540 0.49343203 0.35226808 2 22 O 0.73401910 0.16179826 0.33512715 1 23 Zn 0.92250341 0.16264108 0.35059473 2 24 O 0.47491297 0.16182407 0.28303122 1 25 Zn 0.99488034 0.82700904 0.28453978 1 26 Zn 0.49276210 0.82921278 0.28624130 1 27 Zn 0.99387192 0.49479720 0.28718524 1 28 Zn 0.49388838 0.49401878 0.28634403 1 29 Zn 0.99537850 0.16263014 0.28620085 1 30 Zn 0.18753709 0.16162011 0.28760459 2 31 O 0.68611549 0.83207742 0.29083952 2 32 O 0.18746212 0.82694597 0.28856854 2 33 O 0.68692137 0.49304469 0.29082497 2 34 O 0.18612351 0.49698005 0.28734841 2 35 O 0.66975444 0.16180096 0.27654554 2 36 O 0.23524220 0.99307163 0.25211263 1 37 Zn 0.42923737 0.99050391 0.25190621 2 38 O 0.73563368 0.66186666 0.25442459 1 39 Zn 0.93051016 0.66003598 0.25301960 2 40 O 0.24421387 0.66217477 0.25209903 1 41 Zn 0.43860760 0.66181717 0.25336994 2 42 O 0.74406325 0.33779226 0.25095546 1 43 Zn 0.93588300 0.32871055 0.25315915 2 44 O 0.23506149 0.32965713 0.25199928 1 45 Zn 0.42945251 0.33336967 0.25197581 2 46 O 0.74389471 0.98591246 0.25080436 1 47 Zn 0.93572167 0.99603556 0.25302268 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 0.79387726 0.18143047 0.41669992 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: 141 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 0.5442 D Electric field for dipole correction = -0.000000 -0.000000 -0.000262 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5480 -92231.6059 -92231.6140 0.0319 -3.5083 Dipole moment in unit cell = 0.0000 0.0000 2.2364 D Electric field for dipole correction = -0.000000 -0.000000 -0.001078 Ry/Bohr/e siesta: 2 -92231.6257 -92231.5274 -92231.5356 0.0415 -3.5874 Dipole moment in unit cell = 0.0000 0.0000 0.8749 D Electric field for dipole correction = -0.000000 -0.000000 -0.000422 Ry/Bohr/e siesta: 3 -92231.5464 -92231.5923 -92231.6004 0.0250 -3.5155 Dipole moment in unit cell = 0.0000 0.0000 0.9021 D Electric field for dipole correction = -0.000000 -0.000000 -0.000435 Ry/Bohr/e siesta: 4 -92231.5468 -92231.5918 -92231.5998 0.0248 -3.5165 Dipole moment in unit cell = 0.0000 0.0000 0.7533 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 5 -92231.5462 -92231.5511 -92231.5591 0.0042 -3.5024 Dipole moment in unit cell = 0.0000 0.0000 0.6644 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 6 -92231.5461 -92231.5499 -92231.5580 0.0051 -3.5005 Dipole moment in unit cell = 0.0000 0.0000 0.7145 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 7 -92231.5451 -92231.5445 -92231.5526 0.0010 -3.5103 Dipole moment in unit cell = 0.0000 0.0000 0.7084 D Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e siesta: 8 -92231.5452 -92231.5445 -92231.5526 0.0010 -3.5104 Dipole moment in unit cell = 0.0000 0.0000 0.6993 D Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e siesta: 9 -92231.5449 -92231.5440 -92231.5521 0.0004 -3.5082 Dipole moment in unit cell = 0.0000 0.0000 0.7004 D Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e siesta: E_KS(eV) = -92231.5441 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.391887 -4.646935 -0.226879 ---------------------------------------- Max 1.376864 Res 0.350485 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.126509 constrained Stress-tensor-Voigt (kbar): -21.48 -29.14 -14.57 0.07 -0.45 1.23 (Free)E + p*V (eV/cell) -92190.3218 Target enthalpy (eV/cell) -92231.5522 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 0.473 0.207 1.979 1.981 1.971 1.982 1.970 0.007 0.004 0.001 0.002 0.008 0.234 0.176 0.229 2 11.212 0.469 0.208 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.173 0.223 3 11.360 0.568 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.213 0.233 0.254 4 11.198 0.489 0.194 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.214 5 11.248 0.458 0.226 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.008 0.235 0.193 0.237 6 11.225 0.499 0.204 1.974 1.980 1.974 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.214 13 11.213 0.374 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.243 0.242 0.218 15 11.227 0.408 0.213 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.238 0.229 17 11.208 0.381 0.219 1.981 1.975 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.212 0.409 0.203 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.205 0.371 0.223 1.983 1.973 1.977 1.982 1.973 0.003 0.007 0.007 0.003 0.005 0.243 0.241 0.212 23 11.214 0.372 0.284 1.985 1.978 1.960 1.972 1.978 0.003 0.008 0.006 0.006 0.005 0.217 0.209 0.233 25 11.191 0.372 0.225 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.211 0.391 0.214 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.004 0.007 0.236 0.224 0.231 27 11.207 0.388 0.218 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.213 0.405 0.205 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.228 29 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.236 0.225 0.226 30 11.209 0.376 0.226 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.223 0.235 37 11.201 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 39 11.230 0.436 0.189 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.208 0.404 0.203 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.229 0.231 0.224 43 11.194 0.366 0.228 1.981 1.977 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.194 0.377 0.217 1.983 1.975 1.975 1.981 1.975 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.197 0.370 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.176 0.347 0.233 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 51 11.177 0.341 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 52 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 0.227 0.226 53 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 54 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 0.227 0.226 61 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 63 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 0.230 0.229 65 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 67 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 0.338 0.235 1.981 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 0.482 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.881 -0.046 1.664 1.883 1.669 -0.081 -0.142 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.785 1.884 -0.047 1.705 1.864 1.651 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.737 1.826 -0.026 1.756 1.740 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.784 1.874 -0.043 1.698 1.849 1.681 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.710 1.832 -0.025 1.747 1.725 1.666 -0.100 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.781 1.879 -0.045 1.708 1.857 1.646 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.798 1.874 -0.049 1.728 1.717 1.795 -0.093 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.817 1.870 -0.050 1.738 1.755 1.779 -0.099 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 18 6.804 1.874 -0.050 1.718 1.743 1.786 -0.091 -0.101 -0.111 0.008 0.007 0.005 0.008 0.007 20 6.790 1.873 -0.047 1.735 1.727 1.768 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.807 1.874 -0.050 1.715 1.730 1.805 -0.090 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.761 1.883 -0.056 1.763 1.710 1.732 -0.105 -0.099 -0.101 0.007 0.006 0.007 0.007 0.007 31 6.809 1.867 -0.046 1.765 1.746 1.755 -0.103 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.767 1.714 1.770 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.797 1.864 -0.043 1.761 1.740 1.749 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.044 1.766 1.725 1.765 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.766 1.744 1.759 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.812 1.867 -0.047 1.780 1.710 1.774 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.803 1.859 -0.041 1.753 1.747 1.759 -0.100 -0.103 -0.104 0.007 0.006 0.006 0.008 0.006 42 6.813 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.861 -0.044 1.761 1.755 1.761 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 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 48 6.814 1.860 -0.044 1.757 1.757 1.762 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.006 0.008 0.006 59 6.836 1.858 -0.046 1.771 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.762 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.643 -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 1.874 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 2.647 1.214 0.015 0.226 0.385 0.300 0.060 0.024 0.075 0.073 0.064 0.068 0.060 0.082 mulliken: Qtot = 867.000 cgvc: Finished line minimization 55. Mean atomic displacement = 0.0069 * Maximum dynamic memory allocated = 1003 MB siesta: ============================== Begin CG move = 141 ============================== outcoor: Atomic coordinates (fractional): 1.01008905 0.65928418 0.37677597 1 1 Zn 0.50580989 0.66136536 0.37708888 1 2 Zn 1.00476072 0.31854799 0.39061750 1 3 Zn 0.49620699 0.32674034 0.37986955 1 4 Zn 1.00585100 0.99545547 0.37712072 1 5 Zn 0.52336365 0.99844553 0.37698464 1 6 Zn 0.68742845 0.66197774 0.38826376 2 7 O 0.19107264 0.66180485 0.38703055 2 8 O 0.68758586 0.30812871 0.38650285 2 9 O 0.18940378 0.32739007 0.38714888 2 10 O 0.70824148 1.02452921 0.39043374 2 11 O 0.18597522 0.99515753 0.38693332 2 12 O 0.23656072 0.16116037 0.35465498 1 13 Zn 0.43663590 0.15833771 0.35119476 2 14 O 0.74481294 0.82726771 0.35624773 1 15 Zn 0.93470324 0.82689250 0.35099785 2 16 O 0.24461419 0.82910691 0.35578432 1 17 Zn 0.44267679 0.83520291 0.35296343 2 18 O 0.74542985 0.49510358 0.35634184 1 19 Zn 0.93809648 0.48404659 0.35487329 2 20 O 0.23496262 0.49398093 0.35360874 1 21 Zn 0.43366037 0.49345407 0.35244624 2 22 O 0.73427902 0.16179405 0.33528702 1 23 Zn 0.92270725 0.16241279 0.35044989 2 24 O 0.47487868 0.16182112 0.28303282 1 25 Zn 0.99511670 0.82699351 0.28487499 1 26 Zn 0.49290381 0.82926234 0.28621663 1 27 Zn 0.99364628 0.49476088 0.28716947 1 28 Zn 0.49378062 0.49391666 0.28640842 1 29 Zn 0.99536094 0.16259910 0.28610536 1 30 Zn 0.18769903 0.16147131 0.28773125 2 31 O 0.68617279 0.83225980 0.29095711 2 32 O 0.18808239 0.82689568 0.28874787 2 33 O 0.68699579 0.49299168 0.29086482 2 34 O 0.18583712 0.49700707 0.28732981 2 35 O 0.66992858 0.16183420 0.27644913 2 36 O 0.23532748 0.99301403 0.25212076 1 37 Zn 0.42947802 0.99045746 0.25191639 2 38 O 0.73552238 0.66197122 0.25441818 1 39 Zn 0.93027943 0.66036555 0.25305136 2 40 O 0.24413988 0.66212015 0.25209721 1 41 Zn 0.43874662 0.66171507 0.25338372 2 42 O 0.74400857 0.33784767 0.25090613 1 43 Zn 0.93584760 0.32866405 0.25302957 2 44 O 0.23519767 0.32955640 0.25200569 1 45 Zn 0.42957843 0.33346755 0.25198026 2 46 O 0.74388937 0.98571023 0.25077775 1 47 Zn 0.93580028 0.99580086 0.25300012 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 0.79355448 0.18138546 0.41678929 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: 142 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 0.8016 D Electric field for dipole correction = -0.000000 -0.000000 -0.000386 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5511 -92231.5073 -92231.5154 0.0253 -3.5100 Dipole moment in unit cell = -0.0000 -0.0000 -0.2080 D Electric field for dipole correction = 0.000000 0.000000 0.000100 Ry/Bohr/e siesta: 2 -92231.5898 -92231.5459 -92231.5539 0.0266 -3.5007 Dipole moment in unit cell = 0.0000 0.0000 0.6467 D Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e siesta: 3 -92231.5506 -92231.5148 -92231.5233 0.0211 -3.5051 Dipole moment in unit cell = 0.0000 0.0000 0.6047 D Electric field for dipole correction = -0.000000 -0.000000 -0.000291 Ry/Bohr/e siesta: 4 -92231.5508 -92231.5205 -92231.5286 0.0177 -3.5041 Dipole moment in unit cell = 0.0000 0.0000 0.7269 D Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e siesta: 5 -92231.5506 -92231.5440 -92231.5521 0.0031 -3.5089 Dipole moment in unit cell = 0.0000 0.0000 0.6617 D Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e siesta: 6 -92231.5504 -92231.5456 -92231.5536 0.0026 -3.5060 Dipole moment in unit cell = 0.0000 0.0000 0.7160 D Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e siesta: 7 -92231.5500 -92231.5486 -92231.5567 0.0009 -3.5068 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: 8 -92231.5500 -92231.5491 -92231.5571 0.0006 -3.5077 Dipole moment in unit cell = 0.0000 0.0000 0.7157 D Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e siesta: 9 -92231.5499 -92231.5494 -92231.5575 0.0003 -3.5074 Dipole moment in unit cell = 0.0000 0.0000 0.7153 D Electric field for dipole correction = -0.000000 -0.000000 -0.000345 Ry/Bohr/e siesta: E_KS(eV) = -92231.5498 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.389672 -4.521454 -0.111951 ---------------------------------------- Max 1.376882 Res 0.350532 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.134226 constrained Stress-tensor-Voigt (kbar): -21.27 -29.08 -14.51 0.06 -0.46 1.33 (Free)E + p*V (eV/cell) -92190.5373 Target enthalpy (eV/cell) -92231.5578 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 0.473 0.207 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 2 11.211 0.469 0.208 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.173 0.223 3 11.360 0.568 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.213 0.233 0.254 4 11.200 0.491 0.194 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.214 5 11.248 0.460 0.225 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.235 0.192 0.237 6 11.225 0.498 0.205 1.974 1.980 1.974 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.214 13 11.214 0.375 0.224 1.983 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.004 0.005 0.243 0.242 0.218 15 11.226 0.407 0.212 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.237 0.229 17 11.209 0.381 0.219 1.981 1.975 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.212 19 11.211 0.408 0.204 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.205 0.370 0.224 1.983 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.242 0.241 0.212 23 11.216 0.373 0.283 1.985 1.977 1.961 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.216 0.210 0.233 25 11.192 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.225 0.219 26 11.212 0.392 0.213 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.231 27 11.206 0.387 0.218 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.213 0.405 0.205 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.228 29 11.209 0.392 0.216 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 30 11.210 0.377 0.225 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.235 37 11.202 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 0.232 0.224 39 11.230 0.437 0.188 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.208 0.405 0.202 1.982 1.975 1.976 1.980 1.976 0.004 0.006 0.007 0.005 0.006 0.228 0.231 0.224 43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.195 0.379 0.216 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.197 0.370 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.176 0.347 0.232 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 51 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 52 11.173 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 53 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 0.224 54 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 0.227 0.226 61 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 63 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 0.230 0.229 65 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 67 11.158 0.310 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 0.338 0.235 1.981 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 0.482 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.881 -0.046 1.664 1.884 1.670 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.785 1.884 -0.047 1.705 1.864 1.650 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.737 1.827 -0.026 1.756 1.740 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.785 1.874 -0.043 1.698 1.849 1.681 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.711 1.832 -0.025 1.748 1.725 1.667 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.781 1.879 -0.045 1.707 1.858 1.646 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.798 1.874 -0.049 1.729 1.717 1.795 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.817 1.870 -0.050 1.738 1.755 1.780 -0.099 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 18 6.803 1.874 -0.050 1.717 1.742 1.788 -0.091 -0.100 -0.111 0.008 0.007 0.005 0.008 0.007 20 6.790 1.873 -0.047 1.735 1.727 1.769 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.807 1.874 -0.050 1.715 1.730 1.805 -0.090 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.761 1.883 -0.056 1.763 1.710 1.731 -0.105 -0.099 -0.100 0.007 0.006 0.007 0.007 0.006 31 6.806 1.867 -0.046 1.764 1.745 1.754 -0.102 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.767 1.713 1.771 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.797 1.864 -0.043 1.762 1.739 1.749 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.044 1.766 1.724 1.765 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.766 1.743 1.759 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.810 1.867 -0.047 1.779 1.709 1.774 -0.111 -0.089 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.802 1.859 -0.041 1.754 1.747 1.758 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.761 1.755 1.762 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 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 48 6.813 1.860 -0.044 1.757 1.756 1.761 -0.101 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.104 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.762 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 -0.052 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 1.721 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 -0.083 -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 2.647 1.214 0.015 0.226 0.384 0.301 0.060 0.025 0.074 0.073 0.064 0.068 0.060 0.082 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 1004 MB siesta: ============================== Begin CG move = 142 ============================== outcoor: Atomic coordinates (fractional): 1.01151960 0.65826397 0.37678425 1 1 Zn 0.50595024 0.66074745 0.37717870 1 2 Zn 1.00465187 0.31861874 0.39062316 1 3 Zn 0.49618814 0.32649442 0.37997640 1 4 Zn 1.00594455 0.99532011 0.37704672 1 5 Zn 0.52397385 0.99908184 0.37703258 1 6 Zn 0.68793702 0.66151558 0.38822252 2 7 O 0.19215965 0.66188378 0.38709605 2 8 O 0.68803892 0.30845047 0.38662434 2 9 O 0.18917159 0.32795682 0.38747758 2 10 O 0.70887160 1.02434492 0.39051342 2 11 O 0.18654942 0.99489912 0.38709544 2 12 O 0.23659052 0.16160961 0.35532397 1 13 Zn 0.43662994 0.15827338 0.35122273 2 14 O 0.74522515 0.82699995 0.35633370 1 15 Zn 0.93545675 0.82590736 0.35116852 2 16 O 0.24501009 0.82943386 0.35578407 1 17 Zn 0.44470990 0.83549909 0.35292131 2 18 O 0.74559563 0.49498417 0.35633904 1 19 Zn 0.93857627 0.48344075 0.35469208 2 20 O 0.23519279 0.49376898 0.35355827 1 21 Zn 0.43360433 0.49348933 0.35273128 2 22 O 0.73469489 0.16178731 0.33554280 1 23 Zn 0.92303339 0.16204753 0.35021814 2 24 O 0.47482382 0.16181639 0.28303538 1 25 Zn 0.99549489 0.82696867 0.28541132 1 26 Zn 0.49313053 0.82934164 0.28617715 1 27 Zn 0.99328524 0.49470277 0.28714424 1 28 Zn 0.49360821 0.49375326 0.28651145 1 29 Zn 0.99533283 0.16254945 0.28595257 1 30 Zn 0.18795814 0.16123321 0.28793391 2 31 O 0.68626446 0.83255162 0.29114527 2 32 O 0.18907482 0.82681521 0.28903479 2 33 O 0.68711485 0.49290688 0.29092859 2 34 O 0.18537889 0.49705030 0.28730005 2 35 O 0.67020719 0.16188737 0.27629487 2 36 O 0.23546394 0.99292187 0.25213376 1 37 Zn 0.42986306 0.99038315 0.25193268 2 38 O 0.73534431 0.66213851 0.25440793 1 39 Zn 0.92991026 0.66089285 0.25310218 2 40 O 0.24402150 0.66203277 0.25209428 1 41 Zn 0.43896906 0.66155170 0.25340577 2 42 O 0.74392109 0.33793631 0.25082720 1 43 Zn 0.93579096 0.32858965 0.25282223 2 44 O 0.23541557 0.32939522 0.25201595 1 45 Zn 0.42977990 0.33362416 0.25198739 2 46 O 0.74388083 0.98538665 0.25073518 1 47 Zn 0.93592605 0.99542534 0.25296402 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 0.79303802 0.18131344 0.41693228 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: 143 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 0.8921 D Electric field for dipole correction = -0.000000 -0.000000 -0.000430 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5505 -92231.4834 -92231.4914 0.0190 -3.5113 Dipole moment in unit cell = -0.0000 -0.0000 -0.8997 D Electric field for dipole correction = 0.000000 0.000000 0.000434 Ry/Bohr/e siesta: 2 -92231.6695 -92231.5333 -92231.5412 0.0426 -3.5250 Dipole moment in unit cell = 0.0000 0.0000 0.7083 D Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e siesta: 3 -92231.5487 -92231.4910 -92231.4996 0.0167 -3.5049 Dipole moment in unit cell = 0.0000 0.0000 0.6811 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 4 -92231.5486 -92231.4933 -92231.5013 0.0161 -3.5041 Dipole moment in unit cell = 0.0000 0.0000 0.7535 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 5 -92231.5479 -92231.5273 -92231.5353 0.0057 -3.5080 Dipole moment in unit cell = 0.0000 0.0000 0.7007 D Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e siesta: 6 -92231.5480 -92231.5280 -92231.5360 0.0055 -3.5061 Dipole moment in unit cell = 0.0000 0.0000 0.7277 D Electric field for dipole correction = -0.000000 -0.000000 -0.000351 Ry/Bohr/e siesta: 7 -92231.5475 -92231.5431 -92231.5512 0.0014 -3.5058 Dipole moment in unit cell = 0.0000 0.0000 0.7318 D Electric field for dipole correction = -0.000000 -0.000000 -0.000353 Ry/Bohr/e siesta: 8 -92231.5475 -92231.5432 -92231.5512 0.0015 -3.5059 Dipole moment in unit cell = 0.0000 0.0000 0.7335 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 9 -92231.5475 -92231.5466 -92231.5547 0.0004 -3.5059 Dipole moment in unit cell = 0.0000 0.0000 0.7307 D Electric field for dipole correction = -0.000000 -0.000000 -0.000352 Ry/Bohr/e siesta: E_KS(eV) = -92231.5467 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.281911 -4.321616 -0.112314 ---------------------------------------- Max 1.378019 Res 0.353148 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.379312 constrained Stress-tensor-Voigt (kbar): -20.96 -28.97 -14.42 0.04 -0.50 1.48 (Free)E + p*V (eV/cell) -92190.8571 Target enthalpy (eV/cell) -92231.5547 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 0.473 0.208 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 2 11.210 0.469 0.208 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.230 0.172 0.223 3 11.359 0.567 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.233 0.253 4 11.202 0.493 0.194 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.154 0.214 5 11.249 0.462 0.224 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.235 0.191 0.237 6 11.224 0.496 0.206 1.974 1.980 1.974 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.214 13 11.215 0.377 0.224 1.982 1.973 1.978 1.982 1.971 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 15 11.224 0.407 0.212 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.228 17 11.209 0.382 0.219 1.981 1.974 1.978 1.982 1.974 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.212 19 11.210 0.406 0.205 1.981 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.205 0.370 0.224 1.983 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.242 0.242 0.213 23 11.218 0.375 0.281 1.985 1.977 1.961 1.973 1.977 0.003 0.008 0.006 0.006 0.005 0.216 0.211 0.234 25 11.192 0.374 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.224 0.219 26 11.214 0.395 0.211 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.231 27 11.204 0.385 0.219 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.213 0.404 0.205 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.007 0.005 0.006 0.233 0.227 0.227 29 11.210 0.394 0.215 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 30 11.210 0.379 0.224 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.235 37 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 0.231 0.232 0.224 39 11.231 0.438 0.188 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.209 0.407 0.202 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 43 11.193 0.365 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.198 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.197 0.371 0.226 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 50 11.177 0.348 0.231 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 51 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 0.228 0.226 52 11.172 0.333 0.240 1.980 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.233 0.228 0.225 53 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 54 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 0.226 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 11.158 0.310 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 0.229 69 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 71 11.147 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 0.338 0.235 1.981 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 6.781 1.880 -0.046 1.664 1.885 1.671 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.784 1.885 -0.047 1.705 1.863 1.649 -0.084 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.737 1.827 -0.027 1.756 1.740 1.690 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.785 1.874 -0.043 1.698 1.849 1.681 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.712 1.832 -0.025 1.749 1.725 1.668 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.781 1.879 -0.045 1.705 1.860 1.646 -0.083 -0.136 -0.076 0.007 0.006 0.006 0.006 0.006 14 6.798 1.874 -0.049 1.729 1.717 1.794 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.818 1.870 -0.050 1.739 1.755 1.781 -0.099 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.803 1.874 -0.050 1.715 1.740 1.790 -0.090 -0.100 -0.111 0.008 0.007 0.005 0.008 0.007 20 6.791 1.873 -0.047 1.736 1.726 1.770 -0.097 -0.100 -0.104 0.008 0.006 0.005 0.007 0.006 22 6.808 1.874 -0.050 1.715 1.731 1.805 -0.090 -0.099 -0.113 0.009 0.006 0.005 0.008 0.006 24 6.761 1.883 -0.056 1.763 1.711 1.730 -0.105 -0.099 -0.100 0.007 0.006 0.007 0.007 0.006 31 6.803 1.867 -0.045 1.761 1.744 1.753 -0.102 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.768 1.713 1.772 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.796 1.865 -0.043 1.763 1.737 1.750 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.043 1.766 1.723 1.765 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.808 1.864 -0.045 1.766 1.743 1.759 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.807 1.867 -0.046 1.778 1.708 1.773 -0.110 -0.089 -0.108 0.008 0.007 0.006 0.008 0.006 38 6.820 1.860 -0.044 1.751 1.751 1.782 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.754 1.746 1.756 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.761 1.755 1.762 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.820 1.860 -0.044 1.753 1.749 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.812 1.860 -0.043 1.757 1.755 1.761 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.821 1.858 -0.044 1.763 1.743 1.780 -0.104 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.771 1.760 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.843 1.859 -0.048 1.768 1.780 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 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 6.843 1.860 -0.048 1.766 1.779 1.774 -0.106 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 70 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 72 6.843 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 -0.051 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 1.762 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 -0.052 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 1.721 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 -0.083 -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 -0.038 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 2.646 1.214 0.015 0.226 0.382 0.302 0.060 0.025 0.074 0.073 0.064 0.068 0.060 0.083 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 1005 MB siesta: ============================== Begin CG move = 143 ============================== outcoor: Atomic coordinates (fractional): 1.01052267 0.65897494 0.37677848 1 1 Zn 0.50585243 0.66117806 0.37711610 1 2 Zn 1.00472772 0.31856944 0.39061921 1 3 Zn 0.49620128 0.32666580 0.37990193 1 4 Zn 1.00587936 0.99541444 0.37709829 1 5 Zn 0.52354862 0.99863841 0.37699917 1 6 Zn 0.68758261 0.66183765 0.38825126 2 7 O 0.19140213 0.66182877 0.38705040 2 8 O 0.68772319 0.30822624 0.38653968 2 9 O 0.18933340 0.32756186 0.38724851 2 10 O 0.70843248 1.02447335 0.39045789 2 11 O 0.18614927 0.99507920 0.38698246 2 12 O 0.23656976 0.16129654 0.35485776 1 13 Zn 0.43663409 0.15831821 0.35120324 2 14 O 0.74493789 0.82718655 0.35627379 1 15 Zn 0.93493164 0.82659389 0.35104958 2 16 O 0.24473420 0.82920601 0.35578425 1 17 Zn 0.44329306 0.83529269 0.35295066 2 18 O 0.74548010 0.49506738 0.35634099 1 19 Zn 0.93824191 0.48386295 0.35481836 2 20 O 0.23503239 0.49391669 0.35359344 1 21 Zn 0.43364339 0.49346475 0.35253264 2 22 O 0.73440508 0.16179201 0.33536455 1 23 Zn 0.92280611 0.16230208 0.35037964 2 24 O 0.47486206 0.16181968 0.28303360 1 25 Zn 0.99523134 0.82698598 0.28503756 1 26 Zn 0.49297253 0.82928638 0.28620466 1 27 Zn 0.99353684 0.49474326 0.28716182 1 28 Zn 0.49372836 0.49386713 0.28643965 1 29 Zn 0.99535242 0.16258405 0.28605904 1 30 Zn 0.18777757 0.16139914 0.28779268 2 31 O 0.68620058 0.83234826 0.29101415 2 32 O 0.18838321 0.82687129 0.28883484 2 33 O 0.68703187 0.49296598 0.29088415 2 34 O 0.18569822 0.49702018 0.28732079 2 35 O 0.67001303 0.16185031 0.27640237 2 36 O 0.23536884 0.99298609 0.25212470 1 37 Zn 0.42959473 0.99043494 0.25192133 2 38 O 0.73546841 0.66202193 0.25441507 1 39 Zn 0.93016753 0.66052538 0.25306676 2 40 O 0.24410400 0.66209367 0.25209632 1 41 Zn 0.43881405 0.66166555 0.25339040 2 42 O 0.74398205 0.33787454 0.25088220 1 43 Zn 0.93583043 0.32864150 0.25296672 2 44 O 0.23526372 0.32950754 0.25200880 1 45 Zn 0.42963950 0.33351502 0.25198242 2 46 O 0.74388678 0.98561215 0.25076485 1 47 Zn 0.93583840 0.99568703 0.25298917 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 0.79339793 0.18136363 0.41683263 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: 144 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 0.6226 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 -92231.5524 -92231.5929 -92231.6009 0.0239 -3.5044 Dipole moment in unit cell = 0.0000 0.0000 1.7538 D Electric field for dipole correction = -0.000000 -0.000000 -0.000845 Ry/Bohr/e siesta: 2 -92231.5912 -92231.5418 -92231.5499 0.0318 -3.5628 Dipole moment in unit cell = 0.0000 0.0000 0.7836 D Electric field for dipole correction = -0.000000 -0.000000 -0.000378 Ry/Bohr/e siesta: 3 -92231.5514 -92231.5862 -92231.5942 0.0202 -3.5095 Dipole moment in unit cell = 0.0000 0.0000 0.7861 D Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e siesta: 4 -92231.5514 -92231.5862 -92231.5942 0.0202 -3.5096 Dipole moment in unit cell = 0.0000 0.0000 0.7258 D Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e siesta: 5 -92231.5512 -92231.5622 -92231.5702 0.0066 -3.5065 Dipole moment in unit cell = 0.0000 0.0000 0.6434 D Electric field for dipole correction = -0.000000 -0.000000 -0.000310 Ry/Bohr/e siesta: 6 -92231.5514 -92231.5591 -92231.5671 0.0048 -3.5040 Dipole moment in unit cell = 0.0000 0.0000 0.7212 D Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e siesta: 7 -92231.5509 -92231.5524 -92231.5605 0.0012 -3.5071 Dipole moment in unit cell = 0.0000 0.0000 0.7172 D Electric field for dipole correction = -0.000000 -0.000000 -0.000346 Ry/Bohr/e siesta: 8 -92231.5508 -92231.5524 -92231.5605 0.0012 -3.5070 Dipole moment in unit cell = 0.0000 0.0000 0.7209 D Electric field for dipole correction = -0.000000 -0.000000 -0.000347 Ry/Bohr/e siesta: 9 -92231.5508 -92231.5507 -92231.5588 0.0003 -3.5072 Dipole moment in unit cell = 0.0000 0.0000 0.7207 D Electric field for dipole correction = -0.000000 -0.000000 -0.000347 Ry/Bohr/e siesta: E_KS(eV) = -92231.5507 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.360165 -4.468683 -0.067633 ---------------------------------------- Max 1.377348 Res 0.350984 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.174386 constrained Stress-tensor-Voigt (kbar): -21.18 -29.06 -14.48 0.06 -0.47 1.38 (Free)E + p*V (eV/cell) -92190.6255 Target enthalpy (eV/cell) -92231.5588 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 0.473 0.207 1.979 1.981 1.971 1.982 1.970 0.008 0.004 0.001 0.002 0.008 0.234 0.177 0.228 2 11.211 0.469 0.208 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.231 0.173 0.223 3 11.359 0.567 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.233 0.254 4 11.201 0.491 0.194 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.154 0.214 5 11.249 0.460 0.225 1.977 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.235 0.192 0.237 6 11.224 0.497 0.205 1.974 1.980 1.974 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.214 13 11.214 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 0.218 15 11.225 0.407 0.212 1.981 1.976 1.976 1.982 1.973 0.003 0.006 0.007 0.005 0.006 0.224 0.237 0.228 17 11.209 0.381 0.219 1.981 1.975 1.978 1.982 1.973 0.004 0.006 0.007 0.004 0.006 0.241 0.241 0.212 19 11.211 0.407 0.204 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.205 0.370 0.224 1.983 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.242 0.242 0.212 23 11.216 0.374 0.282 1.985 1.977 1.961 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.216 0.210 0.234 25 11.192 0.373 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.224 0.219 26 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 0.237 0.225 0.231 27 11.205 0.386 0.218 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.213 0.404 0.205 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.007 0.005 0.006 0.232 0.227 0.228 29 11.209 0.393 0.215 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 30 11.210 0.378 0.225 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.235 37 11.202 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 0.232 0.224 39 11.230 0.437 0.188 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.209 0.406 0.202 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 43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.196 0.380 0.216 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.006 0.230 0.231 0.224 47 11.197 0.370 0.226 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.177 0.347 0.232 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 51 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 52 11.173 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 53 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 0.224 54 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 0.226 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 11.158 0.310 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 0.229 69 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 71 11.148 0.303 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 0.338 0.235 1.981 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 0.482 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 11.210 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 6.780 1.880 -0.046 1.664 1.884 1.671 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.785 1.884 -0.047 1.705 1.864 1.650 -0.084 -0.139 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.737 1.827 -0.026 1.756 1.740 1.690 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.785 1.874 -0.043 1.698 1.849 1.681 -0.082 -0.131 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.712 1.832 -0.025 1.748 1.725 1.668 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.781 1.879 -0.045 1.706 1.859 1.646 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.798 1.874 -0.049 1.729 1.717 1.795 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.817 1.870 -0.050 1.739 1.755 1.780 -0.099 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 18 6.803 1.874 -0.050 1.716 1.741 1.788 -0.090 -0.100 -0.111 0.008 0.007 0.005 0.008 0.007 20 6.790 1.873 -0.047 1.735 1.727 1.769 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.807 1.874 -0.050 1.715 1.731 1.805 -0.090 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.761 1.883 -0.056 1.763 1.710 1.731 -0.105 -0.099 -0.100 0.007 0.006 0.007 0.007 0.006 31 6.805 1.867 -0.046 1.763 1.745 1.754 -0.102 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.768 1.713 1.771 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.797 1.864 -0.043 1.762 1.738 1.749 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.043 1.766 1.724 1.765 -0.104 -0.102 -0.103 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.766 1.743 1.759 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.809 1.867 -0.047 1.779 1.709 1.773 -0.110 -0.089 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.752 1.751 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.801 1.859 -0.041 1.754 1.747 1.757 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.100 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.761 1.755 1.762 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 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 48 6.813 1.860 -0.044 1.757 1.756 1.761 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.104 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.771 1.760 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.006 0.008 0.006 59 6.835 1.858 -0.046 1.770 1.755 1.783 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 60 6.835 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.762 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 -0.052 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 1.721 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 -0.083 -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 2.646 1.214 0.015 0.226 0.383 0.301 0.060 0.025 0.074 0.073 0.064 0.068 0.060 0.082 mulliken: Qtot = 867.000 cgvc: Finished line minimization 56. Mean atomic displacement = 0.0102 * Maximum dynamic memory allocated = 1006 MB siesta: ============================== Begin CG move = 144 ============================== outcoor: Atomic coordinates (fractional): 1.01245881 0.65811632 0.37676237 1 1 Zn 0.50614056 0.66088144 0.37722172 1 2 Zn 1.00460514 0.31843071 0.39061982 1 3 Zn 0.49624108 0.32647868 0.37992470 1 4 Zn 1.00602754 0.99541301 0.37705129 1 5 Zn 0.52400173 0.99931014 0.37703681 1 6 Zn 0.68806618 0.66153164 0.38822965 2 7 O 0.19266851 0.66178557 0.38713349 2 8 O 0.68795551 0.30820387 0.38664849 2 9 O 0.18913117 0.32821569 0.38756236 2 10 O 0.70912796 1.02452052 0.39055129 2 11 O 0.18627055 0.99475383 0.38719693 2 12 O 0.23672357 0.16153214 0.35561810 1 13 Zn 0.43663361 0.15855483 0.35124851 2 14 O 0.74516546 0.82694480 0.35629709 1 15 Zn 0.93544876 0.82579489 0.35132671 2 16 O 0.24511873 0.82947332 0.35572737 1 17 Zn 0.44446908 0.83546303 0.35299685 2 18 O 0.74569855 0.49505787 0.35631923 1 19 Zn 0.93855008 0.48382091 0.35470168 2 20 O 0.23516313 0.49384118 0.35350071 1 21 Zn 0.43361134 0.49320008 0.35270924 2 22 O 0.73449144 0.16186250 0.33530523 1 23 Zn 0.92329749 0.16205957 0.35023763 2 24 O 0.47480459 0.16178638 0.28307909 1 25 Zn 0.99539517 0.82684457 0.28563193 1 26 Zn 0.49321468 0.82937965 0.28620537 1 27 Zn 0.99323795 0.49469158 0.28703283 1 28 Zn 0.49347293 0.49378310 0.28650446 1 29 Zn 0.99536152 0.16257901 0.28590776 1 30 Zn 0.18807338 0.16128832 0.28803709 2 31 O 0.68645249 0.83250628 0.29113296 2 32 O 0.18908809 0.82680137 0.28906343 2 33 O 0.68720160 0.49302879 0.29088874 2 34 O 0.18546459 0.49702724 0.28732292 2 35 O 0.67044971 0.16176009 0.27646166 2 36 O 0.23540363 0.99305106 0.25214893 1 37 Zn 0.42989324 0.99034345 0.25189660 2 38 O 0.73540690 0.66209415 0.25445085 1 39 Zn 0.93006472 0.66090209 0.25319007 2 40 O 0.24405454 0.66205682 0.25209318 1 41 Zn 0.43899074 0.66143586 0.25342180 2 42 O 0.74393752 0.33788172 0.25086013 1 43 Zn 0.93587016 0.32872672 0.25287078 2 44 O 0.23536157 0.32932450 0.25203211 1 45 Zn 0.42971770 0.33373229 0.25200651 2 46 O 0.74388267 0.98552734 0.25075373 1 47 Zn 0.93613319 0.99519097 0.25303119 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 0.79309204 0.18139863 0.41700126 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: 145 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 0.6930 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 -92231.5610 -92231.4973 -92231.5053 0.0209 -3.5123 Dipole moment in unit cell = 0.0000 0.0000 0.7873 D Electric field for dipole correction = -0.000000 -0.000000 -0.000379 Ry/Bohr/e siesta: 2 -92231.5654 -92231.5573 -92231.5653 0.0098 -3.4921 Dipole moment in unit cell = 0.0000 0.0000 0.7385 D Electric field for dipole correction = -0.000000 -0.000000 -0.000356 Ry/Bohr/e siesta: 3 -92231.5603 -92231.5292 -92231.5372 0.0102 -3.5021 Dipole moment in unit cell = 0.0000 0.0000 0.6881 D Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e siesta: 4 -92231.5598 -92231.5473 -92231.5553 0.0041 -3.5050 Dipole moment in unit cell = 0.0000 0.0000 0.6845 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: 5 -92231.5599 -92231.5504 -92231.5585 0.0030 -3.5061 Dipole moment in unit cell = 0.0000 0.0000 0.7255 D Electric field for dipole correction = -0.000000 -0.000000 -0.000350 Ry/Bohr/e siesta: 6 -92231.5597 -92231.5553 -92231.5634 0.0013 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 0.7241 D Electric field for dipole correction = -0.000000 -0.000000 -0.000349 Ry/Bohr/e siesta: 7 -92231.5596 -92231.5581 -92231.5661 0.0004 -3.5079 Dipole moment in unit cell = 0.0000 0.0000 0.7120 D Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e siesta: E_KS(eV) = -92231.5587 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.348446 -4.320228 -0.118615 ---------------------------------------- Max 1.377939 Res 0.351572 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.194947 constrained Stress-tensor-Voigt (kbar): -20.96 -29.00 -14.43 0.07 -0.50 1.44 (Free)E + p*V (eV/cell) -92190.8421 Target enthalpy (eV/cell) -92231.5667 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 0.472 0.209 1.978 1.981 1.971 1.982 1.970 0.008 0.004 0.002 0.002 0.008 0.234 0.177 0.228 2 11.211 0.469 0.207 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.230 0.172 0.223 3 11.360 0.567 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.233 0.253 4 11.200 0.490 0.195 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.154 0.215 5 11.248 0.460 0.225 1.976 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.235 0.192 0.236 6 11.225 0.498 0.205 1.974 1.980 1.974 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.216 0.378 0.223 1.982 1.973 1.978 1.982 1.971 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 15 11.224 0.407 0.212 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.228 17 11.209 0.381 0.219 1.981 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.006 0.241 0.241 0.212 19 11.211 0.407 0.204 1.981 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.204 0.368 0.225 1.983 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.242 0.242 0.213 23 11.217 0.375 0.282 1.985 1.977 1.960 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.216 0.210 0.234 25 11.192 0.375 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.224 0.219 26 11.214 0.395 0.211 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.225 0.231 27 11.205 0.387 0.218 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 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 0.233 0.227 0.227 29 11.210 0.394 0.215 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 30 11.211 0.379 0.224 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.235 37 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 0.231 0.232 0.224 39 11.231 0.437 0.188 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.227 41 11.209 0.407 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 0.224 43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.198 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.197 0.371 0.226 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.177 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 0.224 51 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 52 11.172 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 53 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 0.224 54 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 0.226 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 11.158 0.310 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 0.229 69 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 71 11.148 0.303 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 0.338 0.235 1.981 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 0.482 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 11.210 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 6.780 1.880 -0.046 1.664 1.884 1.671 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.785 1.885 -0.047 1.706 1.862 1.649 -0.085 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.736 1.827 -0.026 1.756 1.739 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.785 1.874 -0.043 1.697 1.849 1.681 -0.082 -0.132 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.711 1.832 -0.025 1.749 1.725 1.667 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.781 1.879 -0.045 1.705 1.860 1.647 -0.084 -0.137 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.874 -0.049 1.729 1.717 1.795 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.818 1.870 -0.050 1.739 1.755 1.780 -0.099 -0.105 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.802 1.874 -0.050 1.715 1.741 1.790 -0.090 -0.100 -0.111 0.008 0.007 0.005 0.008 0.007 20 6.790 1.873 -0.047 1.736 1.726 1.769 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.807 1.874 -0.050 1.715 1.731 1.805 -0.090 -0.099 -0.113 0.009 0.006 0.005 0.008 0.006 24 6.761 1.883 -0.056 1.762 1.710 1.731 -0.105 -0.099 -0.100 0.007 0.006 0.007 0.007 0.006 31 6.802 1.867 -0.045 1.761 1.743 1.752 -0.101 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.768 1.713 1.772 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.796 1.864 -0.043 1.763 1.736 1.750 -0.102 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.043 1.766 1.724 1.765 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.766 1.742 1.759 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.809 1.867 -0.047 1.779 1.708 1.774 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.751 1.751 1.782 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.754 1.746 1.756 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.817 1.861 -0.044 1.761 1.756 1.762 -0.102 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.820 1.860 -0.044 1.753 1.749 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.812 1.860 -0.043 1.757 1.755 1.760 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.821 1.858 -0.044 1.763 1.743 1.780 -0.104 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.006 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.843 1.859 -0.048 1.768 1.780 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 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 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 70 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 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.762 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 -0.052 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 1.721 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 -0.083 -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 2.645 1.213 0.015 0.226 0.383 0.302 0.060 0.024 0.074 0.073 0.064 0.068 0.060 0.083 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 1007 MB siesta: ============================== Begin CG move = 145 ============================== outcoor: Atomic coordinates (fractional): 1.01555662 0.65674253 0.37673660 1 1 Zn 0.50660156 0.66040685 0.37739070 1 2 Zn 1.00440901 0.31820875 0.39062078 1 3 Zn 0.49630478 0.32617929 0.37996113 1 4 Zn 1.00626464 0.99541070 0.37697608 1 5 Zn 0.52472672 1.00038492 0.37709702 1 6 Zn 0.68883988 0.66104202 0.38819507 2 7 O 0.19469473 0.66171645 0.38726643 2 8 O 0.68832723 0.30816807 0.38682260 2 9 O 0.18880760 0.32926183 0.38806452 2 10 O 0.71024073 1.02459600 0.39070071 2 11 O 0.18646461 0.99423323 0.38754008 2 12 O 0.23696968 0.16190910 0.35683465 1 13 Zn 0.43663285 0.15893342 0.35132096 2 14 O 0.74552958 0.82655800 0.35633436 1 15 Zn 0.93627615 0.82451651 0.35177012 2 16 O 0.24573400 0.82990101 0.35563638 1 17 Zn 0.44635072 0.83573558 0.35307075 2 18 O 0.74604808 0.49504266 0.35628440 1 19 Zn 0.93904315 0.48375363 0.35451499 2 20 O 0.23537232 0.49372036 0.35335233 1 21 Zn 0.43356008 0.49277659 0.35299180 2 22 O 0.73462962 0.16197529 0.33521031 1 23 Zn 0.92408370 0.16167157 0.35001041 2 24 O 0.47471263 0.16173309 0.28315188 1 25 Zn 0.99565731 0.82661831 0.28658293 1 26 Zn 0.49360212 0.82952888 0.28620651 1 27 Zn 0.99275972 0.49460889 0.28682644 1 28 Zn 0.49306425 0.49364865 0.28660816 1 29 Zn 0.99537608 0.16257095 0.28566571 1 30 Zn 0.18854666 0.16111102 0.28842813 2 31 O 0.68685555 0.83275912 0.29132306 2 32 O 0.19021591 0.82668951 0.28942918 2 33 O 0.68747317 0.49312929 0.29089609 2 34 O 0.18509077 0.49703855 0.28732633 2 35 O 0.67114839 0.16161573 0.27655651 2 36 O 0.23545929 0.99315502 0.25218770 1 37 Zn 0.43037084 0.99019708 0.25185704 2 38 O 0.73530848 0.66220971 0.25450810 1 39 Zn 0.92990021 0.66150483 0.25338735 2 40 O 0.24397540 0.66199786 0.25208815 1 41 Zn 0.43927345 0.66106836 0.25347204 2 42 O 0.74386626 0.33789320 0.25082483 1 43 Zn 0.93593374 0.32886308 0.25271727 2 44 O 0.23551812 0.32903165 0.25206940 1 45 Zn 0.42984283 0.33407991 0.25204506 2 46 O 0.74387610 0.98539164 0.25073593 1 47 Zn 0.93660484 0.99439726 0.25309843 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 0.79260262 0.18145462 0.41727105 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: 146 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 0.6987 D Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5428 -92231.4408 -92231.4488 0.0158 -3.5168 Dipole moment in unit cell = 0.0000 0.0000 0.5082 D Electric field for dipole correction = -0.000000 -0.000000 -0.000245 Ry/Bohr/e siesta: 2 -92231.5566 -92231.5338 -92231.5416 0.0111 -3.4775 Dipole moment in unit cell = 0.0000 0.0000 0.6253 D Electric field for dipole correction = -0.000000 -0.000000 -0.000301 Ry/Bohr/e siesta: 3 -92231.5409 -92231.4848 -92231.4929 0.0085 -3.4993 Dipole moment in unit cell = 0.0000 0.0000 0.6966 D Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e siesta: 4 -92231.5407 -92231.5021 -92231.5101 0.0057 -3.5006 Dipole moment in unit cell = 0.0000 0.0000 0.8168 D Electric field for dipole correction = -0.000000 -0.000000 -0.000394 Ry/Bohr/e siesta: 5 -92231.5403 -92231.5170 -92231.5250 0.0040 -3.5085 Dipole moment in unit cell = 0.0000 0.0000 0.7221 D Electric field for dipole correction = -0.000000 -0.000000 -0.000348 Ry/Bohr/e siesta: 6 -92231.5397 -92231.5313 -92231.5393 0.0017 -3.5110 Dipole moment in unit cell = 0.0000 0.0000 0.7066 D Electric field for dipole correction = -0.000000 -0.000000 -0.000341 Ry/Bohr/e siesta: 7 -92231.5398 -92231.5331 -92231.5411 0.0018 -3.5102 Dipole moment in unit cell = 0.0000 0.0000 0.6981 D Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e siesta: 8 -92231.5396 -92231.5379 -92231.5459 0.0007 -3.5083 Dipole moment in unit cell = 0.0000 0.0000 0.7019 D Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e siesta: 9 -92231.5396 -92231.5380 -92231.5459 0.0007 -3.5085 Dipole moment in unit cell = 0.0000 0.0000 0.7001 D Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e siesta: 10 -92231.5395 -92231.5388 -92231.5467 0.0004 -3.5088 Dipole moment in unit cell = 0.0000 0.0000 0.6986 D Electric field for dipole correction = -0.000000 -0.000000 -0.000337 Ry/Bohr/e siesta: E_KS(eV) = -92231.5389 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.657448 -4.235503 -0.632711 ---------------------------------------- Max 1.378059 Res 0.355938 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.500903 constrained Stress-tensor-Voigt (kbar): -20.74 -28.92 -14.37 0.11 -0.53 1.53 (Free)E + p*V (eV/cell) -92191.0456 Target enthalpy (eV/cell) -92231.5469 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 0.470 0.211 1.978 1.982 1.971 1.981 1.970 0.008 0.004 0.002 0.003 0.008 0.234 0.178 0.228 2 11.210 0.470 0.206 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.230 0.172 0.223 3 11.360 0.567 0.190 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.215 0.234 0.253 4 11.200 0.488 0.196 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.154 0.215 5 11.247 0.459 0.225 1.976 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.191 0.236 6 11.227 0.499 0.205 1.974 1.980 1.975 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.218 0.381 0.222 1.982 1.973 1.978 1.982 1.971 0.003 0.006 0.007 0.003 0.006 0.243 0.242 0.216 15 11.222 0.407 0.212 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.227 17 11.209 0.380 0.219 1.982 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.006 0.240 0.241 0.212 19 11.210 0.406 0.205 1.981 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.203 0.365 0.227 1.983 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.242 0.242 0.213 23 11.218 0.378 0.281 1.985 1.978 1.960 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.216 0.210 0.235 25 11.194 0.379 0.221 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.224 0.218 26 11.215 0.397 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 27 11.205 0.388 0.217 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.211 0.401 0.206 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.227 0.227 29 11.211 0.395 0.215 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 30 11.213 0.382 0.222 1.982 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.235 37 11.206 0.394 0.208 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.224 39 11.231 0.438 0.188 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 41 11.211 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 0.224 43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 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 47 11.198 0.372 0.226 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 49 11.166 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 0.223 50 11.178 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 51 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 52 11.172 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 53 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 0.224 54 11.175 0.337 0.238 1.981 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 11.154 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 63 11.159 0.311 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 0.229 65 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 0.227 0.229 67 11.158 0.310 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 0.229 69 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 71 11.148 0.304 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.338 0.235 1.981 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 0.482 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 11.210 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 6.781 1.880 -0.045 1.664 1.884 1.672 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.785 1.887 -0.048 1.708 1.860 1.647 -0.085 -0.138 -0.077 0.007 0.006 0.006 0.007 0.006 9 6.736 1.827 -0.026 1.757 1.738 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.785 1.874 -0.043 1.696 1.851 1.681 -0.082 -0.132 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.711 1.832 -0.025 1.751 1.724 1.666 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.782 1.879 -0.045 1.703 1.862 1.648 -0.083 -0.137 -0.076 0.007 0.006 0.006 0.006 0.006 14 6.800 1.875 -0.050 1.730 1.717 1.795 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.818 1.870 -0.050 1.740 1.756 1.781 -0.100 -0.105 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.801 1.874 -0.050 1.712 1.739 1.791 -0.090 -0.100 -0.112 0.008 0.007 0.005 0.008 0.007 20 6.790 1.873 -0.046 1.737 1.726 1.768 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.008 0.006 22 6.808 1.874 -0.050 1.715 1.732 1.805 -0.090 -0.099 -0.113 0.009 0.006 0.005 0.008 0.006 24 6.760 1.883 -0.055 1.760 1.710 1.732 -0.104 -0.098 -0.100 0.007 0.006 0.007 0.007 0.006 31 6.797 1.868 -0.045 1.757 1.740 1.750 -0.100 -0.104 -0.102 0.007 0.006 0.006 0.008 0.005 32 6.797 1.864 -0.043 1.769 1.712 1.773 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.796 1.865 -0.043 1.764 1.734 1.751 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.797 1.864 -0.043 1.764 1.723 1.766 -0.103 -0.101 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.808 1.864 -0.045 1.767 1.741 1.760 -0.103 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.867 -0.047 1.779 1.706 1.776 -0.111 -0.088 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.751 1.750 1.783 -0.101 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.799 1.859 -0.041 1.754 1.745 1.755 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.005 42 6.811 1.862 -0.044 1.754 1.746 1.770 -0.099 -0.103 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.818 1.861 -0.044 1.760 1.757 1.763 -0.102 -0.106 -0.106 0.008 0.006 0.006 0.008 0.006 46 6.820 1.860 -0.044 1.753 1.749 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.809 1.860 -0.043 1.757 1.753 1.760 -0.101 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 55 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 56 6.821 1.858 -0.044 1.763 1.743 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 6.829 1.858 -0.045 1.769 1.755 1.775 -0.105 -0.106 -0.107 0.008 0.006 0.006 0.008 0.006 58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 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 -0.051 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 1.762 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 -0.052 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 1.721 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 -0.083 -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 -0.038 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 2.642 1.211 0.016 0.226 0.383 0.303 0.060 0.023 0.073 0.072 0.064 0.068 0.059 0.083 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 1007 MB siesta: ============================== Begin CG move = 146 ============================== outcoor: Atomic coordinates (fractional): 1.01278307 0.65797252 0.37675968 1 1 Zn 0.50618881 0.66083176 0.37723941 1 2 Zn 1.00458461 0.31840748 0.39061992 1 3 Zn 0.49624775 0.32644734 0.37992851 1 4 Zn 1.00605236 0.99541276 0.37704341 1 5 Zn 0.52407762 0.99942264 0.37704311 1 6 Zn 0.68814716 0.66148039 0.38822603 2 7 O 0.19288061 0.66177834 0.38714741 2 8 O 0.68799442 0.30820012 0.38666672 2 9 O 0.18909730 0.32832520 0.38761492 2 10 O 0.70924444 1.02452842 0.39056693 2 11 O 0.18629087 0.99469933 0.38723285 2 12 O 0.23674933 0.16157160 0.35574545 1 13 Zn 0.43663353 0.15859446 0.35125610 2 14 O 0.74520358 0.82690431 0.35630099 1 15 Zn 0.93553537 0.82566108 0.35137313 2 16 O 0.24518314 0.82951809 0.35571785 1 17 Zn 0.44466604 0.83549156 0.35300458 2 18 O 0.74573514 0.49505628 0.35631558 1 19 Zn 0.93860170 0.48381386 0.35468214 2 20 O 0.23518503 0.49382853 0.35348518 1 21 Zn 0.43360598 0.49315575 0.35273882 2 22 O 0.73450590 0.16187431 0.33529529 1 23 Zn 0.92337978 0.16201896 0.35021384 2 24 O 0.47479496 0.16178080 0.28308671 1 25 Zn 0.99542261 0.82682089 0.28573148 1 26 Zn 0.49325524 0.82939527 0.28620549 1 27 Zn 0.99318789 0.49468292 0.28701123 1 28 Zn 0.49343016 0.49376903 0.28651532 1 29 Zn 0.99536304 0.16257817 0.28588243 1 30 Zn 0.18812292 0.16126976 0.28807802 2 31 O 0.68649468 0.83253275 0.29115286 2 32 O 0.18920615 0.82678966 0.28910171 2 33 O 0.68723003 0.49303931 0.29088951 2 34 O 0.18542546 0.49702843 0.28732328 2 35 O 0.67052284 0.16174498 0.27647159 2 36 O 0.23540946 0.99306195 0.25215299 1 37 Zn 0.42994323 0.99032813 0.25189246 2 38 O 0.73539660 0.66210625 0.25445684 1 39 Zn 0.93004750 0.66096518 0.25321072 2 40 O 0.24404625 0.66205064 0.25209265 1 41 Zn 0.43902033 0.66139739 0.25342706 2 42 O 0.74393006 0.33788292 0.25085644 1 43 Zn 0.93587682 0.32874099 0.25285471 2 44 O 0.23537796 0.32929385 0.25203601 1 45 Zn 0.42973080 0.33376867 0.25201055 2 46 O 0.74388199 0.98551313 0.25075186 1 47 Zn 0.93618256 0.99510789 0.25303823 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 0.79304081 0.18140449 0.41702950 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: 147 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 0.7583 D Electric field for dipole correction = -0.000000 -0.000000 -0.000365 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5624 -92231.6449 -92231.6528 0.0213 -3.5017 Dipole moment in unit cell = 0.0000 0.0000 0.3936 D Electric field for dipole correction = -0.000000 -0.000000 -0.000190 Ry/Bohr/e siesta: 2 -92231.5753 -92231.5556 -92231.5636 0.0150 -3.5245 Dipole moment in unit cell = 0.0000 0.0000 0.6113 D Electric field for dipole correction = -0.000000 -0.000000 -0.000295 Ry/Bohr/e siesta: 3 -92231.5612 -92231.6071 -92231.6152 0.0120 -3.5109 Dipole moment in unit cell = 0.0000 0.0000 0.7338 D Electric field for dipole correction = -0.000000 -0.000000 -0.000354 Ry/Bohr/e siesta: 4 -92231.5607 -92231.5870 -92231.5951 0.0071 -3.5147 Dipole moment in unit cell = 0.0000 0.0000 0.7378 D Electric field for dipole correction = -0.000000 -0.000000 -0.000356 Ry/Bohr/e siesta: 5 -92231.5609 -92231.5809 -92231.5889 0.0056 -3.5154 Dipole moment in unit cell = 0.0000 0.0000 0.7039 D Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e siesta: 6 -92231.5602 -92231.5636 -92231.5715 0.0016 -3.5061 Dipole moment in unit cell = 0.0000 0.0000 0.6820 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: 7 -92231.5601 -92231.5621 -92231.5701 0.0011 -3.5058 Dipole moment in unit cell = 0.0000 0.0000 0.7139 D Electric field for dipole correction = -0.000000 -0.000000 -0.000344 Ry/Bohr/e siesta: 8 -92231.5599 -92231.5599 -92231.5679 0.0006 -3.5079 Dipole moment in unit cell = 0.0000 0.0000 0.7107 D Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e siesta: 9 -92231.5598 -92231.5597 -92231.5677 0.0005 -3.5076 Dipole moment in unit cell = 0.0000 0.0000 0.7125 D Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e siesta: 10 -92231.5599 -92231.5596 -92231.5676 0.0004 -3.5075 Dipole moment in unit cell = 0.0000 0.0000 0.7115 D Electric field for dipole correction = -0.000000 -0.000000 -0.000343 Ry/Bohr/e siesta: E_KS(eV) = -92231.5597 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.310563 -4.320299 -0.175491 ---------------------------------------- Max 1.377739 Res 0.351708 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.190755 constrained Stress-tensor-Voigt (kbar): -20.93 -29.00 -14.42 0.08 -0.50 1.45 (Free)E + p*V (eV/cell) -92190.8734 Target enthalpy (eV/cell) -92231.5677 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 0.472 0.209 1.978 1.981 1.971 1.982 1.970 0.008 0.004 0.002 0.002 0.008 0.234 0.177 0.228 2 11.211 0.470 0.207 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.230 0.172 0.223 3 11.360 0.567 0.189 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.233 0.253 4 11.200 0.490 0.195 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.233 0.154 0.215 5 11.248 0.460 0.225 1.976 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.192 0.236 6 11.225 0.498 0.205 1.974 1.980 1.974 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.216 0.378 0.223 1.982 1.973 1.978 1.982 1.971 0.003 0.006 0.007 0.003 0.006 0.243 0.242 0.217 15 11.224 0.407 0.212 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.228 17 11.209 0.381 0.219 1.981 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.006 0.240 0.241 0.212 19 11.211 0.407 0.204 1.981 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.204 0.368 0.225 1.983 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.242 0.242 0.213 23 11.217 0.376 0.282 1.985 1.977 1.960 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.216 0.210 0.234 25 11.193 0.376 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.224 0.219 26 11.214 0.395 0.211 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 27 11.205 0.387 0.218 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 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 0.233 0.227 0.227 29 11.210 0.394 0.215 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 30 11.211 0.380 0.224 1.981 1.974 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.235 37 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 0.232 0.224 39 11.231 0.437 0.188 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.209 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 0.224 43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.198 0.383 0.214 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.197 0.371 0.226 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 11.177 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 0.224 51 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 52 11.172 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 53 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 0.224 54 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 0.226 61 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 63 11.159 0.311 0.253 1.980 1.975 1.975 1.979 1.974 0.005 0.005 0.005 0.005 0.006 0.228 0.230 0.229 65 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 67 11.158 0.310 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 0.229 69 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 71 11.148 0.304 0.255 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 0.338 0.235 1.981 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 0.482 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 11.210 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 6.781 1.880 -0.045 1.664 1.884 1.671 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.785 1.885 -0.047 1.706 1.862 1.649 -0.085 -0.139 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.737 1.827 -0.026 1.756 1.739 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.785 1.874 -0.043 1.697 1.850 1.681 -0.082 -0.132 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.711 1.832 -0.025 1.749 1.725 1.667 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.782 1.879 -0.045 1.705 1.860 1.647 -0.084 -0.137 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.874 -0.049 1.730 1.717 1.795 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.818 1.870 -0.050 1.739 1.755 1.780 -0.100 -0.105 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.802 1.874 -0.050 1.714 1.740 1.790 -0.090 -0.100 -0.111 0.008 0.007 0.005 0.008 0.007 20 6.790 1.873 -0.047 1.736 1.726 1.769 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.807 1.874 -0.050 1.715 1.731 1.805 -0.090 -0.099 -0.113 0.009 0.006 0.005 0.008 0.006 24 6.761 1.883 -0.056 1.761 1.710 1.731 -0.105 -0.099 -0.100 0.007 0.006 0.007 0.007 0.006 31 6.801 1.867 -0.045 1.760 1.743 1.752 -0.101 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.768 1.713 1.772 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.796 1.864 -0.043 1.763 1.736 1.750 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.043 1.765 1.723 1.765 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.766 1.742 1.759 -0.103 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 36 6.809 1.867 -0.047 1.779 1.708 1.774 -0.111 -0.088 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.820 1.860 -0.044 1.751 1.751 1.782 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.754 1.746 1.756 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.754 1.746 1.770 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.817 1.861 -0.044 1.761 1.756 1.763 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.820 1.860 -0.044 1.753 1.749 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.757 1.755 1.760 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 55 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 56 6.821 1.858 -0.044 1.763 1.743 1.780 -0.104 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.760 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 6.843 1.859 -0.048 1.768 1.780 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 1.778 1.774 -0.105 -0.111 -0.109 0.008 0.007 0.007 0.009 0.006 66 6.842 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 68 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 70 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 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.762 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 -0.052 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 1.721 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 -0.083 -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 -0.038 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 2.644 1.213 0.015 0.226 0.383 0.302 0.060 0.024 0.074 0.073 0.064 0.068 0.060 0.083 mulliken: Qtot = 867.000 cgvc: Finished line minimization 57. Mean atomic displacement = 0.0119 * Maximum dynamic memory allocated = 1009 MB siesta: ============================== Begin CG move = 147 ============================== outcoor: Atomic coordinates (fractional): 1.01570591 0.65720665 0.37668656 1 1 Zn 0.50654283 0.66133039 0.37729778 1 2 Zn 1.00427847 0.31803866 0.39058797 1 3 Zn 0.49669981 0.32660778 0.37992152 1 4 Zn 1.00612283 0.99549952 0.37706839 1 5 Zn 0.52424972 1.00030325 0.37705500 1 6 Zn 0.68837258 0.66147284 0.38826698 2 7 O 0.19516374 0.66174374 0.38727386 2 8 O 0.68776729 0.30779673 0.38670420 2 9 O 0.18903522 0.32913631 0.38789805 2 10 O 0.70991164 1.02480482 0.39063584 2 11 O 0.18579611 0.99416105 0.38755109 2 12 O 0.23699641 0.16142887 0.35609374 1 13 Zn 0.43655662 0.15900507 0.35130115 2 14 O 0.74510496 0.82682817 0.35626459 1 15 Zn 0.93566398 0.82508152 0.35193963 2 16 O 0.24561549 0.82953542 0.35572512 1 17 Zn 0.44439757 0.83549106 0.35321394 2 18 O 0.74599311 0.49510137 0.35626844 1 19 Zn 0.93875802 0.48447297 0.35467145 2 20 O 0.23514704 0.49375969 0.35328053 1 21 Zn 0.43370626 0.49269779 0.35269656 2 22 O 0.73471121 0.16201171 0.33518296 1 23 Zn 0.92391218 0.16206862 0.35015530 2 24 O 0.47484199 0.16180492 0.28310051 1 25 Zn 0.99531636 0.82668443 0.28644591 1 26 Zn 0.49350581 0.82924411 0.28627585 1 27 Zn 0.99308100 0.49480171 0.28684084 1 28 Zn 0.49366429 0.49395190 0.28651379 1 29 Zn 0.99576975 0.16254382 0.28584652 1 30 Zn 0.18852259 0.16141924 0.28848286 2 31 O 0.68689957 0.83251747 0.29114091 2 32 O 0.18940844 0.82676353 0.28916291 2 33 O 0.68721454 0.49316767 0.29081535 2 34 O 0.18559578 0.49693720 0.28733793 2 35 O 0.67070660 0.16155899 0.27664403 2 36 O 0.23526505 0.99335694 0.25224751 1 37 Zn 0.43005113 0.99035544 0.25184655 2 38 O 0.73557314 0.66209188 0.25453450 1 39 Zn 0.93045264 0.66120817 0.25340905 2 40 O 0.24428802 0.66211998 0.25211283 1 41 Zn 0.43906668 0.66138108 0.25347977 2 42 O 0.74398497 0.33786135 0.25092043 1 43 Zn 0.93592311 0.32887526 0.25289128 2 44 O 0.23504827 0.32903426 0.25212185 1 45 Zn 0.42970131 0.33375054 0.25204997 2 46 O 0.74417650 0.98571028 0.25077257 1 47 Zn 0.93663230 0.99436218 0.25322090 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 0.79317003 0.18160368 0.41721530 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: 148 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 0.4955 D Electric field for dipole correction = -0.000000 -0.000000 -0.000239 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5725 -92231.4875 -92231.4955 0.0213 -3.5209 Dipole moment in unit cell = 0.0000 0.0000 2.1710 D Electric field for dipole correction = -0.000000 -0.000000 -0.001046 Ry/Bohr/e siesta: 2 -92231.6610 -92231.5469 -92231.5549 0.0500 -3.5557 Dipole moment in unit cell = 0.0000 0.0000 0.7521 D Electric field for dipole correction = -0.000000 -0.000000 -0.000363 Ry/Bohr/e siesta: 3 -92231.5692 -92231.5004 -92231.5085 0.0175 -3.5192 Dipole moment in unit cell = 0.0000 0.0000 0.7502 D Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e siesta: 4 -92231.5692 -92231.5005 -92231.5084 0.0175 -3.5192 Dipole moment in unit cell = 0.0000 0.0000 0.6690 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 5 -92231.5686 -92231.5335 -92231.5415 0.0087 -3.5022 Dipole moment in unit cell = 0.0000 0.0000 0.6050 D Electric field for dipole correction = -0.000000 -0.000000 -0.000292 Ry/Bohr/e siesta: 6 -92231.5686 -92231.5446 -92231.5526 0.0060 -3.5040 Dipole moment in unit cell = 0.0000 0.0000 0.6980 D Electric field for dipole correction = -0.000000 -0.000000 -0.000336 Ry/Bohr/e siesta: 7 -92231.5680 -92231.5584 -92231.5665 0.0021 -3.5120 Dipole moment in unit cell = 0.0000 0.0000 0.6671 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 8 -92231.5679 -92231.5592 -92231.5672 0.0020 -3.5111 Dipole moment in unit cell = 0.0000 0.0000 0.6762 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 9 -92231.5678 -92231.5658 -92231.5738 0.0007 -3.5116 Dipole moment in unit cell = 0.0000 0.0000 0.6806 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 10 -92231.5678 -92231.5663 -92231.5743 0.0004 -3.5117 Dipole moment in unit cell = 0.0000 0.0000 0.6775 D Electric field for dipole correction = -0.000000 -0.000000 -0.000327 Ry/Bohr/e siesta: E_KS(eV) = -92231.5672 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.710528 -4.367752 -0.465343 ---------------------------------------- Max 1.376915 Res 0.352935 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.246446 constrained Stress-tensor-Voigt (kbar): -21.06 -28.83 -14.27 0.15 -0.42 1.48 (Free)E + p*V (eV/cell) -92190.9976 Target enthalpy (eV/cell) -92231.5752 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 0.471 0.210 1.978 1.982 1.971 1.981 1.970 0.008 0.004 0.002 0.003 0.008 0.234 0.178 0.228 2 11.211 0.470 0.207 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.230 0.172 0.223 3 11.361 0.567 0.190 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.234 0.254 4 11.197 0.485 0.197 1.977 1.977 1.976 1.982 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.155 0.215 5 11.246 0.457 0.226 1.976 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.192 0.236 6 11.228 0.501 0.204 1.974 1.980 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.218 0.381 0.221 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.006 0.243 0.241 0.217 15 11.223 0.407 0.212 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.228 17 11.208 0.378 0.221 1.982 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.006 0.240 0.241 0.213 19 11.211 0.409 0.203 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.224 21 11.204 0.365 0.228 1.984 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.242 0.242 0.214 23 11.217 0.376 0.281 1.985 1.978 1.960 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.216 0.209 0.234 25 11.193 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 0.224 0.218 26 11.214 0.395 0.211 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 27 11.207 0.390 0.216 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.212 0.401 0.206 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.227 0.227 29 11.209 0.393 0.215 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 30 11.213 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 0.224 0.235 37 11.205 0.393 0.209 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.224 39 11.230 0.437 0.188 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.209 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 0.224 43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.199 0.384 0.214 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.198 0.372 0.225 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.223 0.235 0.228 49 11.167 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 0.223 50 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 0.224 51 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 52 11.173 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 53 11.168 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 54 11.176 0.338 0.238 1.981 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 11.154 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 63 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 0.230 0.229 65 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 0.227 0.229 67 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.880 -0.045 1.664 1.883 1.671 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.785 1.887 -0.048 1.708 1.859 1.648 -0.085 -0.138 -0.077 0.007 0.006 0.006 0.007 0.006 9 6.737 1.827 -0.026 1.757 1.739 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.783 1.875 -0.043 1.696 1.849 1.680 -0.082 -0.132 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.710 1.832 -0.025 1.750 1.724 1.666 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.781 1.879 -0.045 1.705 1.859 1.647 -0.084 -0.137 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.730 1.718 1.794 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.817 1.870 -0.050 1.740 1.756 1.779 -0.100 -0.105 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.802 1.874 -0.050 1.714 1.742 1.789 -0.090 -0.100 -0.111 0.008 0.007 0.005 0.008 0.007 20 6.789 1.873 -0.046 1.737 1.727 1.766 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.806 1.874 -0.050 1.715 1.730 1.804 -0.090 -0.099 -0.113 0.009 0.006 0.005 0.008 0.006 24 6.761 1.883 -0.056 1.761 1.710 1.733 -0.104 -0.099 -0.100 0.007 0.006 0.007 0.007 0.006 31 6.801 1.868 -0.045 1.760 1.741 1.752 -0.101 -0.105 -0.103 0.007 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.769 1.713 1.772 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.796 1.864 -0.043 1.763 1.736 1.751 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.767 1.741 1.761 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.867 -0.047 1.780 1.708 1.775 -0.111 -0.088 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.751 1.750 1.782 -0.101 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.754 1.745 1.756 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.817 1.861 -0.044 1.760 1.757 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.752 1.749 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.757 1.753 1.760 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 55 6.833 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 56 6.820 1.858 -0.044 1.763 1.743 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.006 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.762 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 -0.052 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 1.721 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 -0.083 -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 -0.038 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 2.643 1.214 0.015 0.226 0.382 0.302 0.060 0.023 0.074 0.072 0.064 0.068 0.060 0.083 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 1010 MB siesta: ============================== Begin CG move = 148 ============================== outcoor: Atomic coordinates (fractional): 1.01482875 0.65743649 0.37670850 1 1 Zn 0.50643659 0.66118075 0.37728026 1 2 Zn 1.00437034 0.31814934 0.39059756 1 3 Zn 0.49656414 0.32655963 0.37992362 1 4 Zn 1.00610168 0.99547349 0.37706090 1 5 Zn 0.52419807 1.00003897 0.37705143 1 6 Zn 0.68830493 0.66147510 0.38825469 2 7 O 0.19447856 0.66175412 0.38723591 2 8 O 0.68783545 0.30791779 0.38669295 2 9 O 0.18905385 0.32889289 0.38781308 2 10 O 0.70971141 1.02472187 0.39061516 2 11 O 0.18594459 0.99432259 0.38745558 2 12 O 0.23692226 0.16147170 0.35598922 1 13 Zn 0.43657970 0.15888184 0.35128763 2 14 O 0.74513455 0.82685102 0.35627551 1 15 Zn 0.93562538 0.82525545 0.35176962 2 16 O 0.24548574 0.82953022 0.35572294 1 17 Zn 0.44447814 0.83549121 0.35315111 2 18 O 0.74591569 0.49508784 0.35628259 1 19 Zn 0.93871110 0.48427517 0.35467466 2 20 O 0.23515844 0.49378035 0.35334195 1 21 Zn 0.43367616 0.49283523 0.35270924 2 22 O 0.73464960 0.16197047 0.33521667 1 23 Zn 0.92375240 0.16205371 0.35017287 2 24 O 0.47482788 0.16179768 0.28309637 1 25 Zn 0.99534825 0.82672539 0.28623150 1 26 Zn 0.49343061 0.82928947 0.28625473 1 27 Zn 0.99311308 0.49476606 0.28689198 1 28 Zn 0.49359403 0.49389702 0.28651425 1 29 Zn 0.99564770 0.16255413 0.28585730 1 30 Zn 0.18840265 0.16137438 0.28836137 2 31 O 0.68677806 0.83252205 0.29114450 2 32 O 0.18934773 0.82677137 0.28914455 2 33 O 0.68721919 0.49312915 0.29083761 2 34 O 0.18554467 0.49696458 0.28733353 2 35 O 0.67065146 0.16161481 0.27659228 2 36 O 0.23530839 0.99326841 0.25221915 1 37 Zn 0.43001875 0.99034725 0.25186033 2 38 O 0.73552016 0.66209619 0.25451120 1 39 Zn 0.93033105 0.66113525 0.25334953 2 40 O 0.24421546 0.66209917 0.25210678 1 41 Zn 0.43905277 0.66138598 0.25346396 2 42 O 0.74396849 0.33786782 0.25090122 1 43 Zn 0.93590922 0.32883497 0.25288031 2 44 O 0.23514721 0.32911216 0.25209609 1 45 Zn 0.42971016 0.33375598 0.25203814 2 46 O 0.74408812 0.98565112 0.25076636 1 47 Zn 0.93649733 0.99458597 0.25316608 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 0.79313125 0.18154390 0.41715954 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: 149 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 0.7472 D Electric field for dipole correction = -0.000000 -0.000000 -0.000360 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5693 -92231.5916 -92231.5995 0.0031 -3.5077 Dipole moment in unit cell = 0.0000 0.0000 0.1914 D Electric field for dipole correction = -0.000000 -0.000000 -0.000092 Ry/Bohr/e siesta: 2 -92231.5807 -92231.5679 -92231.5759 0.0151 -3.5131 Dipole moment in unit cell = 0.0000 0.0000 0.6813 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 3 -92231.5691 -92231.5887 -92231.5969 0.0021 -3.5078 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: 4 -92231.5690 -92231.5867 -92231.5947 0.0018 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 0.6889 D Electric field for dipole correction = -0.000000 -0.000000 -0.000332 Ry/Bohr/e siesta: 5 -92231.5690 -92231.5791 -92231.5871 0.0012 -3.5126 Dipole moment in unit cell = 0.0000 0.0000 0.6857 D Electric field for dipole correction = -0.000000 -0.000000 -0.000330 Ry/Bohr/e siesta: 6 -92231.5689 -92231.5719 -92231.5799 0.0004 -3.5103 Dipole moment in unit cell = 0.0000 0.0000 0.6832 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: E_KS(eV) = -92231.5715 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.922230 -4.344497 -0.336693 ---------------------------------------- Max 1.377196 Res 0.351999 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.175570 constrained Stress-tensor-Voigt (kbar): -21.04 -28.89 -14.33 0.14 -0.44 1.47 (Free)E + p*V (eV/cell) -92190.9425 Target enthalpy (eV/cell) -92231.5795 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 0.471 0.210 1.978 1.982 1.971 1.981 1.970 0.008 0.004 0.002 0.003 0.008 0.234 0.177 0.228 2 11.211 0.470 0.207 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.230 0.172 0.223 3 11.361 0.567 0.190 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.234 0.253 4 11.198 0.487 0.196 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.215 5 11.247 0.457 0.226 1.976 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.192 0.236 6 11.227 0.500 0.204 1.974 1.980 1.975 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.217 0.380 0.222 1.982 1.974 1.978 1.982 1.971 0.003 0.006 0.007 0.003 0.006 0.243 0.241 0.217 15 11.224 0.407 0.212 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.228 17 11.208 0.379 0.220 1.982 1.974 1.978 1.982 1.974 0.003 0.006 0.007 0.004 0.006 0.240 0.241 0.213 19 11.211 0.408 0.204 1.981 1.975 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.204 0.366 0.227 1.983 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.242 0.242 0.214 23 11.217 0.376 0.282 1.985 1.978 1.960 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.216 0.210 0.234 25 11.193 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 0.224 0.219 26 11.214 0.395 0.211 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 27 11.207 0.389 0.217 1.982 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.212 0.401 0.206 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.227 0.227 29 11.210 0.393 0.215 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 30 11.212 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 0.224 0.235 37 11.205 0.392 0.209 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.224 39 11.230 0.437 0.188 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.209 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 0.224 43 11.194 0.366 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.199 0.383 0.214 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.198 0.372 0.226 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.223 0.235 0.228 49 11.167 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 0.223 50 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 0.224 51 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 52 11.173 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 53 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 54 11.175 0.338 0.238 1.981 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 11.154 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 63 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 0.230 0.229 65 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 0.227 0.229 67 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 11.193 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 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 6.780 1.880 -0.045 1.664 1.883 1.671 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.785 1.887 -0.048 1.707 1.860 1.648 -0.085 -0.138 -0.078 0.007 0.006 0.006 0.007 0.006 9 6.737 1.827 -0.026 1.757 1.739 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.783 1.875 -0.043 1.696 1.849 1.680 -0.082 -0.132 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.711 1.832 -0.025 1.750 1.724 1.666 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.781 1.879 -0.045 1.705 1.859 1.647 -0.084 -0.137 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.730 1.718 1.794 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.818 1.870 -0.050 1.740 1.756 1.779 -0.100 -0.105 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.802 1.874 -0.050 1.714 1.741 1.789 -0.090 -0.100 -0.111 0.008 0.007 0.005 0.008 0.007 20 6.790 1.873 -0.046 1.737 1.727 1.767 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.807 1.874 -0.050 1.715 1.730 1.804 -0.090 -0.099 -0.113 0.009 0.006 0.005 0.008 0.006 24 6.761 1.883 -0.056 1.761 1.710 1.732 -0.104 -0.099 -0.100 0.007 0.006 0.007 0.007 0.006 31 6.801 1.867 -0.045 1.760 1.742 1.752 -0.101 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.768 1.713 1.772 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.796 1.864 -0.043 1.763 1.736 1.751 -0.102 -0.103 -0.102 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.809 1.864 -0.045 1.767 1.742 1.760 -0.103 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.867 -0.047 1.780 1.708 1.775 -0.111 -0.088 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.751 1.750 1.782 -0.101 -0.103 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.754 1.745 1.756 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.817 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.752 1.749 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.757 1.754 1.760 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 55 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 56 6.821 1.858 -0.044 1.763 1.743 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.836 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.006 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.759 1.779 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 6.842 1.859 -0.048 1.766 1.779 1.775 -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 1.762 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 -0.052 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 1.721 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 -0.083 -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 2.643 1.213 0.015 0.226 0.382 0.302 0.060 0.024 0.074 0.072 0.064 0.068 0.060 0.083 mulliken: Qtot = 867.000 cgvc: Finished line minimization 58. Mean atomic displacement = 0.0083 * Maximum dynamic memory allocated = 1011 MB siesta: ============================== Begin CG move = 149 ============================== outcoor: Atomic coordinates (fractional): 1.01496714 0.65719494 0.37669949 1 1 Zn 0.50619224 0.66120123 0.37719685 1 2 Zn 1.00450278 0.31821160 0.39056523 1 3 Zn 0.49681949 0.32701471 0.37992908 1 4 Zn 1.00571419 0.99555326 0.37714971 1 5 Zn 0.52404643 1.00051901 0.37701235 1 6 Zn 0.68803022 0.66165541 0.38831609 2 7 O 0.19653211 0.66164940 0.38737182 2 8 O 0.68762134 0.30761991 0.38661467 2 9 O 0.18903926 0.32882777 0.38778657 2 10 O 0.70972499 1.02492932 0.39056341 2 11 O 0.18564951 0.99417060 0.38759292 2 12 O 0.23670377 0.16135041 0.35565813 1 13 Zn 0.43645866 0.15904987 0.35128003 2 14 O 0.74504437 0.82701212 0.35627755 1 15 Zn 0.93539808 0.82497872 0.35227842 2 16 O 0.24530529 0.82966197 0.35579146 1 17 Zn 0.44341476 0.83593843 0.35332956 2 18 O 0.74585751 0.49524887 0.35630705 1 19 Zn 0.93877663 0.48488817 0.35476693 2 20 O 0.23531949 0.49350114 0.35318716 1 21 Zn 0.43407069 0.49318420 0.35249987 2 22 O 0.73519353 0.16199472 0.33554745 1 23 Zn 0.92376954 0.16238525 0.35018946 2 24 O 0.47485366 0.16185350 0.28305516 1 25 Zn 0.99507760 0.82674107 0.28627238 1 26 Zn 0.49345079 0.82919292 0.28631638 1 27 Zn 0.99342598 0.49494819 0.28694052 1 28 Zn 0.49394080 0.49395384 0.28647604 1 29 Zn 0.99582616 0.16245656 0.28595755 1 30 Zn 0.18863361 0.16156230 0.28863140 2 31 O 0.68689674 0.83239172 0.29101415 2 32 O 0.18887440 0.82684890 0.28901859 2 33 O 0.68717089 0.49312767 0.29077911 2 34 O 0.18583042 0.49693203 0.28729511 2 35 O 0.67026228 0.16157652 0.27653404 2 36 O 0.23521311 0.99349565 0.25227912 1 37 Zn 0.42983644 0.99037248 0.25190937 2 38 O 0.73584709 0.66207059 0.25449751 1 39 Zn 0.93091620 0.66122252 0.25344974 2 40 O 0.24412969 0.66221202 0.25209372 1 41 Zn 0.43901151 0.66170972 0.25348663 2 42 O 0.74398355 0.33778670 0.25096176 1 43 Zn 0.93593905 0.32866629 0.25299787 2 44 O 0.23508401 0.32901627 0.25213253 1 45 Zn 0.42954885 0.33353659 0.25204210 2 46 O 0.74436465 0.98577011 0.25078410 1 47 Zn 0.93679743 0.99434183 0.25336848 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 0.79342056 0.18177799 0.41718518 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: 150 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 0.5946 D Electric field for dipole correction = -0.000000 -0.000000 -0.000287 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5774 -92231.5412 -92231.5492 0.0211 -3.5168 Dipole moment in unit cell = 0.0000 0.0000 1.2193 D Electric field for dipole correction = -0.000000 -0.000000 -0.000588 Ry/Bohr/e siesta: 2 -92231.5935 -92231.5679 -92231.5760 0.0213 -3.5191 Dipole moment in unit cell = 0.0000 0.0000 0.7521 D Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e siesta: 3 -92231.5753 -92231.5504 -92231.5582 0.0151 -3.5155 Dipole moment in unit cell = 0.0000 0.0000 0.7021 D Electric field for dipole correction = -0.000000 -0.000000 -0.000338 Ry/Bohr/e siesta: 4 -92231.5747 -92231.5549 -92231.5629 0.0123 -3.5124 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: 5 -92231.5751 -92231.5630 -92231.5710 0.0069 -3.5077 Dipole moment in unit cell = 0.0000 0.0000 0.7025 D Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e siesta: 6 -92231.5746 -92231.5704 -92231.5784 0.0022 -3.5137 Dipole moment in unit cell = 0.0000 0.0000 0.6768 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 7 -92231.5745 -92231.5709 -92231.5789 0.0024 -3.5133 Dipole moment in unit cell = 0.0000 0.0000 0.6675 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 8 -92231.5744 -92231.5735 -92231.5815 0.0005 -3.5122 Dipole moment in unit cell = 0.0000 0.0000 0.6664 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: E_KS(eV) = -92231.5736 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.829988 -4.453378 -0.382136 ---------------------------------------- Max 1.377408 Res 0.352810 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.273523 constrained Stress-tensor-Voigt (kbar): -20.87 -28.92 -14.08 0.14 -0.46 1.52 (Free)E + p*V (eV/cell) -92191.1804 Target enthalpy (eV/cell) -92231.5816 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 0.475 0.208 1.978 1.982 1.971 1.981 1.970 0.008 0.004 0.002 0.002 0.009 0.234 0.176 0.228 2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.972 0.007 0.004 0.001 0.002 0.008 0.231 0.172 0.223 3 11.360 0.565 0.190 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.234 0.254 4 11.198 0.486 0.196 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.214 5 11.247 0.457 0.226 1.976 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.192 0.237 6 11.226 0.499 0.204 1.974 1.980 1.974 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.216 0.379 0.222 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.241 0.217 15 11.224 0.408 0.211 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.228 17 11.208 0.378 0.221 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.212 0.410 0.203 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.223 21 11.205 0.366 0.227 1.984 1.972 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.243 0.242 0.214 23 11.217 0.374 0.282 1.985 1.977 1.961 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.216 0.210 0.234 25 11.192 0.375 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.224 0.219 26 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 0.237 0.226 0.231 27 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.212 0.402 0.206 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.227 0.227 29 11.208 0.391 0.216 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 30 11.211 0.380 0.224 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.235 37 11.205 0.393 0.209 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.224 39 11.231 0.438 0.188 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.208 0.407 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 43 11.195 0.367 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.198 0.383 0.214 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.198 0.373 0.225 1.981 1.976 1.975 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 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 0.224 51 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 52 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 0.226 53 11.168 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 54 11.176 0.339 0.237 1.981 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 11.154 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 63 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 0.229 0.230 0.229 65 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 67 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.881 -0.045 1.663 1.882 1.671 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.781 1.888 -0.048 1.705 1.858 1.647 -0.084 -0.138 -0.079 0.007 0.006 0.006 0.006 0.005 9 6.738 1.827 -0.027 1.758 1.739 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.782 1.875 -0.043 1.697 1.848 1.679 -0.082 -0.131 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.711 1.832 -0.025 1.750 1.723 1.667 -0.101 -0.090 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.779 1.880 -0.045 1.705 1.857 1.646 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.874 -0.049 1.730 1.718 1.794 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.817 1.869 -0.050 1.738 1.758 1.778 -0.099 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 18 6.801 1.874 -0.049 1.714 1.742 1.787 -0.090 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.790 1.873 -0.046 1.737 1.728 1.766 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.808 1.874 -0.050 1.716 1.730 1.806 -0.090 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.763 1.883 -0.056 1.762 1.711 1.733 -0.105 -0.099 -0.100 0.007 0.006 0.007 0.007 0.006 31 6.803 1.867 -0.046 1.763 1.741 1.754 -0.102 -0.104 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.768 1.713 1.771 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.796 1.864 -0.043 1.762 1.737 1.750 -0.101 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.044 1.766 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.808 1.867 -0.046 1.778 1.709 1.773 -0.110 -0.089 -0.108 0.008 0.007 0.006 0.008 0.006 38 6.819 1.860 -0.044 1.751 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.801 1.859 -0.041 1.754 1.745 1.758 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.759 1.756 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.752 1.750 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.811 1.860 -0.043 1.756 1.754 1.760 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 55 6.833 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 56 6.820 1.858 -0.044 1.763 1.743 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 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 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 1.762 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 -0.052 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 1.721 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 1.874 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 1.875 1.642 -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 1.875 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 1.874 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 2.645 1.217 0.015 0.227 0.380 0.301 0.060 0.025 0.074 0.072 0.064 0.068 0.059 0.082 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 1011 MB siesta: ============================== Begin CG move = 150 ============================== outcoor: Atomic coordinates (fractional): 1.01492866 0.65726210 0.37670200 1 1 Zn 0.50626018 0.66119553 0.37722004 1 2 Zn 1.00446596 0.31819429 0.39057422 1 3 Zn 0.49674850 0.32688819 0.37992756 1 4 Zn 1.00582193 0.99553108 0.37712502 1 5 Zn 0.52408859 1.00038554 0.37702322 1 6 Zn 0.68810659 0.66160528 0.38829902 2 7 O 0.19596116 0.66167852 0.38733404 2 8 O 0.68768087 0.30770273 0.38663643 2 9 O 0.18904332 0.32884587 0.38779394 2 10 O 0.70972121 1.02487164 0.39057780 2 11 O 0.18573155 0.99421286 0.38755473 2 12 O 0.23676452 0.16138413 0.35575018 1 13 Zn 0.43649231 0.15900315 0.35128214 2 14 O 0.74506944 0.82696733 0.35627698 1 15 Zn 0.93546128 0.82505566 0.35213696 2 16 O 0.24535546 0.82962534 0.35577241 1 17 Zn 0.44371041 0.83581409 0.35327995 2 18 O 0.74587368 0.49520410 0.35630025 1 19 Zn 0.93875841 0.48471774 0.35474128 2 20 O 0.23527471 0.49357877 0.35323020 1 21 Zn 0.43396100 0.49308717 0.35255808 2 22 O 0.73504230 0.16198798 0.33545549 1 23 Zn 0.92376478 0.16229307 0.35018485 2 24 O 0.47484649 0.16183798 0.28306662 1 25 Zn 0.99515285 0.82673671 0.28626101 1 26 Zn 0.49344518 0.82921976 0.28629924 1 27 Zn 0.99333898 0.49489755 0.28692703 1 28 Zn 0.49384439 0.49393804 0.28648666 1 29 Zn 0.99577654 0.16248368 0.28592968 1 30 Zn 0.18856939 0.16151005 0.28855632 2 31 O 0.68686374 0.83242796 0.29105039 2 32 O 0.18900600 0.82682735 0.28905361 2 33 O 0.68718432 0.49312808 0.29079537 2 34 O 0.18575098 0.49694108 0.28730579 2 35 O 0.67037048 0.16158717 0.27655023 2 36 O 0.23523960 0.99343247 0.25226245 1 37 Zn 0.42988713 0.99036546 0.25189574 2 38 O 0.73575619 0.66207771 0.25450132 1 39 Zn 0.93075351 0.66119826 0.25342188 2 40 O 0.24415353 0.66218065 0.25209735 1 41 Zn 0.43902299 0.66161971 0.25348033 2 42 O 0.74397936 0.33780925 0.25094493 1 43 Zn 0.93593076 0.32871319 0.25296518 2 44 O 0.23510158 0.32904293 0.25212240 1 45 Zn 0.42959370 0.33359759 0.25204100 2 46 O 0.74428776 0.98573703 0.25077917 1 47 Zn 0.93671399 0.99440971 0.25331221 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 0.79334012 0.18171291 0.41717805 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: 151 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 0.6937 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 -92231.5758 -92231.5834 -92231.5914 0.0252 -3.5103 Dipole moment in unit cell = 0.0000 0.0000 0.5053 D Electric field for dipole correction = -0.000000 -0.000000 -0.000244 Ry/Bohr/e siesta: 2 -92231.5780 -92231.5753 -92231.5833 0.0058 -3.5142 Dipole moment in unit cell = 0.0000 0.0000 0.5585 D Electric field for dipole correction = -0.000000 -0.000000 -0.000269 Ry/Bohr/e siesta: 3 -92231.5767 -92231.5770 -92231.5851 0.0051 -3.5134 Dipole moment in unit cell = 0.0000 0.0000 0.6809 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 4 -92231.5759 -92231.5755 -92231.5836 0.0024 -3.5156 Dipole moment in unit cell = 0.0000 0.0000 0.6862 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 5 -92231.5758 -92231.5754 -92231.5834 0.0020 -3.5152 Dipole moment in unit cell = 0.0000 0.0000 0.6731 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: 6 -92231.5756 -92231.5753 -92231.5833 0.0008 -3.5117 Dipole moment in unit cell = 0.0000 0.0000 0.6629 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 7 -92231.5756 -92231.5754 -92231.5835 0.0003 -3.5115 Dipole moment in unit cell = 0.0000 0.0000 0.6742 D Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e siesta: E_KS(eV) = -92231.5754 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.839338 -4.413377 -0.364914 ---------------------------------------- Max 1.376810 Res 0.351885 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.166024 constrained Stress-tensor-Voigt (kbar): -20.93 -28.93 -14.14 0.14 -0.45 1.51 (Free)E + p*V (eV/cell) -92191.1053 Target enthalpy (eV/cell) -92231.5834 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 0.474 0.209 1.978 1.982 1.971 1.981 1.970 0.008 0.004 0.002 0.002 0.009 0.234 0.176 0.228 2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.972 0.007 0.004 0.001 0.002 0.008 0.230 0.172 0.223 3 11.360 0.566 0.190 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.234 0.254 4 11.198 0.486 0.196 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.214 5 11.247 0.457 0.226 1.976 1.977 1.973 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.192 0.236 6 11.226 0.499 0.204 1.974 1.980 1.974 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.216 0.379 0.222 1.982 1.974 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.241 0.217 15 11.224 0.408 0.211 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.228 17 11.208 0.378 0.221 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.212 0.410 0.203 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.225 0.233 0.223 21 11.205 0.366 0.227 1.984 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.243 0.242 0.214 23 11.217 0.375 0.282 1.985 1.977 1.961 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.216 0.210 0.234 25 11.192 0.375 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.224 0.219 26 11.214 0.395 0.211 1.981 1.975 1.977 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.231 27 11.208 0.391 0.216 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.212 0.402 0.206 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.227 0.227 29 11.209 0.392 0.216 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 30 11.212 0.380 0.224 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.235 37 11.205 0.392 0.209 1.984 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.231 0.232 0.224 39 11.231 0.438 0.188 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.208 0.407 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 43 11.195 0.367 0.228 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.198 0.383 0.214 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.198 0.373 0.225 1.981 1.976 1.975 1.979 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 0.223 50 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 0.224 51 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 52 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 0.226 53 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 54 11.176 0.339 0.238 1.981 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 11.154 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 63 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 0.229 0.230 0.229 65 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 67 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.880 -0.045 1.663 1.882 1.672 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.782 1.888 -0.048 1.705 1.859 1.647 -0.084 -0.138 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.738 1.827 -0.027 1.758 1.739 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.783 1.875 -0.043 1.697 1.848 1.680 -0.082 -0.131 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.711 1.832 -0.025 1.750 1.724 1.667 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.780 1.880 -0.045 1.705 1.858 1.646 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.799 1.874 -0.049 1.730 1.718 1.794 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.817 1.870 -0.050 1.738 1.757 1.779 -0.099 -0.106 -0.107 0.008 0.007 0.005 0.008 0.007 18 6.801 1.874 -0.050 1.714 1.742 1.787 -0.090 -0.100 -0.111 0.008 0.006 0.005 0.008 0.007 20 6.790 1.873 -0.047 1.737 1.728 1.766 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.807 1.874 -0.050 1.716 1.730 1.805 -0.090 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.762 1.883 -0.056 1.761 1.711 1.733 -0.105 -0.099 -0.100 0.007 0.006 0.007 0.007 0.006 31 6.802 1.867 -0.046 1.762 1.741 1.753 -0.102 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.768 1.713 1.772 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.796 1.864 -0.043 1.762 1.737 1.750 -0.101 -0.103 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.808 1.867 -0.047 1.778 1.708 1.773 -0.110 -0.089 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.751 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.754 1.745 1.757 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.008 0.006 42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.756 1.754 1.760 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 55 6.833 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 56 6.820 1.858 -0.044 1.763 1.743 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.771 1.759 1.779 -0.106 -0.106 -0.109 0.008 0.007 0.006 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 6.842 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 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 1.762 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 -0.052 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 1.721 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 -0.083 -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 -0.038 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 1.874 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 2.644 1.216 0.015 0.226 0.380 0.301 0.060 0.024 0.074 0.072 0.064 0.068 0.059 0.082 mulliken: Qtot = 867.000 cgvc: Finished line minimization 59. Mean atomic displacement = 0.0060 * Maximum dynamic memory allocated = 1012 MB siesta: ============================== Begin CG move = 151 ============================== outcoor: Atomic coordinates (fractional): 1.01573322 0.65722270 0.37685500 1 1 Zn 0.50585554 0.66146633 0.37714047 1 2 Zn 1.00467675 0.31842939 0.39057249 1 3 Zn 0.49665920 0.32713060 0.37987665 1 4 Zn 1.00566642 0.99562088 0.37722885 1 5 Zn 0.52386455 1.00081198 0.37698303 1 6 Zn 0.68770529 0.66178714 0.38833588 2 7 O 0.19660927 0.66131233 0.38738264 2 8 O 0.68765079 0.30765801 0.38657568 2 9 O 0.18912451 0.32850090 0.38765984 2 10 O 0.70959032 1.02493822 0.39054496 2 11 O 0.18541284 0.99450602 0.38758672 2 12 O 0.23651397 0.16118749 0.35561233 1 13 Zn 0.43638538 0.15940172 0.35127418 2 14 O 0.74493540 0.82706045 0.35629299 1 15 Zn 0.93528153 0.82489941 0.35247172 2 16 O 0.24499908 0.82979884 0.35579959 1 17 Zn 0.44306506 0.83631388 0.35340160 2 18 O 0.74575656 0.49537855 0.35632097 1 19 Zn 0.93870559 0.48492206 0.35483051 2 20 O 0.23544710 0.49345658 0.35313923 1 21 Zn 0.43430927 0.49328306 0.35233905 2 22 O 0.73475006 0.16196467 0.33527752 1 23 Zn 0.92387003 0.16261345 0.35023749 2 24 O 0.47486898 0.16176785 0.28307165 1 25 Zn 0.99507627 0.82672218 0.28626293 1 26 Zn 0.49335887 0.82933879 0.28637104 1 27 Zn 0.99370089 0.49489091 0.28700732 1 28 Zn 0.49380178 0.49394099 0.28641656 1 29 Zn 0.99575449 0.16245146 0.28602240 1 30 Zn 0.18865303 0.16163763 0.28867741 2 31 O 0.68693975 0.83226097 0.29094593 2 32 O 0.18841519 0.82694021 0.28894275 2 33 O 0.68730806 0.49314787 0.29077352 2 34 O 0.18597601 0.49691692 0.28724173 2 35 O 0.67031264 0.16156846 0.27672712 2 36 O 0.23519973 0.99355370 0.25229233 1 37 Zn 0.42963527 0.99031285 0.25193994 2 38 O 0.73593017 0.66202654 0.25446116 1 39 Zn 0.93122183 0.66114981 0.25347513 2 40 O 0.24411491 0.66230782 0.25209290 1 41 Zn 0.43894734 0.66180519 0.25348621 2 42 O 0.74396624 0.33762031 0.25099666 1 43 Zn 0.93602712 0.32858634 0.25308974 2 44 O 0.23522350 0.32902962 0.25209606 1 45 Zn 0.42941100 0.33354353 0.25202558 2 46 O 0.74432441 0.98590800 0.25080159 1 47 Zn 0.93689453 0.99448374 0.25345655 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 0.79361471 0.18191756 0.41722589 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: 152 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 0.5682 D Electric field for dipole correction = -0.000000 -0.000000 -0.000274 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5803 -92231.5675 -92231.5756 0.0257 -3.5117 Dipole moment in unit cell = 0.0000 0.0000 1.6487 D Electric field for dipole correction = -0.000000 -0.000000 -0.000795 Ry/Bohr/e siesta: 2 -92231.6175 -92231.5703 -92231.5783 0.0309 -3.5566 Dipole moment in unit cell = 0.0000 0.0000 0.7772 D Electric field for dipole correction = -0.000000 -0.000000 -0.000375 Ry/Bohr/e siesta: 3 -92231.5794 -92231.5695 -92231.5773 0.0201 -3.5163 Dipole moment in unit cell = 0.0000 0.0000 0.7721 D Electric field for dipole correction = -0.000000 -0.000000 -0.000372 Ry/Bohr/e siesta: 4 -92231.5793 -92231.5695 -92231.5775 0.0201 -3.5162 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: 5 -92231.5795 -92231.5764 -92231.5844 0.0033 -3.5085 Dipole moment in unit cell = 0.0000 0.0000 0.5881 D Electric field for dipole correction = -0.000000 -0.000000 -0.000283 Ry/Bohr/e siesta: 6 -92231.5793 -92231.5771 -92231.5851 0.0033 -3.5087 Dipole moment in unit cell = 0.0000 0.0000 0.6675 D Electric field for dipole correction = -0.000000 -0.000000 -0.000322 Ry/Bohr/e siesta: 7 -92231.5788 -92231.5777 -92231.5858 0.0012 -3.5132 Dipole moment in unit cell = 0.0000 0.0000 0.6466 D Electric field for dipole correction = -0.000000 -0.000000 -0.000312 Ry/Bohr/e siesta: 8 -92231.5788 -92231.5780 -92231.5860 0.0010 -3.5122 Dipole moment in unit cell = 0.0000 0.0000 0.6624 D Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e siesta: 9 -92231.5787 -92231.5782 -92231.5862 0.0003 -3.5119 Dipole moment in unit cell = 0.0000 0.0000 0.6618 D Electric field for dipole correction = -0.000000 -0.000000 -0.000319 Ry/Bohr/e siesta: E_KS(eV) = -92231.5785 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.856281 -4.494394 -0.337621 ---------------------------------------- Max 1.376834 Res 0.351894 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.111082 constrained Stress-tensor-Voigt (kbar): -20.98 -28.96 -14.14 0.14 -0.47 1.44 (Free)E + p*V (eV/cell) -92191.0573 Target enthalpy (eV/cell) -92231.5865 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 0.475 0.209 1.978 1.982 1.971 1.981 1.970 0.008 0.004 0.002 0.003 0.009 0.234 0.177 0.228 2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.972 0.007 0.004 0.001 0.002 0.008 0.230 0.172 0.223 3 11.359 0.564 0.191 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.234 0.254 4 11.197 0.485 0.196 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.215 5 11.247 0.457 0.226 1.976 1.977 1.972 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.192 0.236 6 11.226 0.499 0.205 1.974 1.980 1.974 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.214 0.376 0.223 1.982 1.973 1.978 1.982 1.972 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 15 11.225 0.409 0.211 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.228 17 11.209 0.379 0.221 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.212 0.411 0.202 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.223 21 11.205 0.365 0.228 1.984 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.243 0.242 0.214 23 11.216 0.374 0.282 1.985 1.978 1.960 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.217 0.209 0.234 25 11.192 0.374 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.224 0.219 26 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 0.237 0.226 0.231 27 11.209 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.212 0.402 0.206 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.227 0.227 29 11.208 0.391 0.216 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 30 11.211 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 0.224 0.235 37 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 0.231 0.232 0.224 39 11.231 0.438 0.187 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.208 0.407 0.202 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 43 11.195 0.368 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.197 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.199 0.374 0.225 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.223 0.235 0.228 49 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 50 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 0.224 51 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 52 11.174 0.336 0.239 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 11.168 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 54 11.177 0.340 0.237 1.981 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 61 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 63 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 0.230 0.229 65 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 67 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 0.243 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.881 -0.045 1.664 1.882 1.671 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.782 1.888 -0.048 1.705 1.858 1.648 -0.084 -0.138 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.737 1.827 -0.027 1.757 1.739 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.783 1.874 -0.043 1.697 1.848 1.680 -0.082 -0.131 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.710 1.832 -0.025 1.749 1.723 1.666 -0.101 -0.090 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.780 1.880 -0.045 1.706 1.857 1.647 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.730 1.718 1.795 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.816 1.869 -0.050 1.737 1.758 1.777 -0.099 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 18 6.801 1.874 -0.050 1.714 1.743 1.786 -0.090 -0.101 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.789 1.873 -0.046 1.738 1.727 1.765 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.808 1.874 -0.050 1.716 1.730 1.807 -0.091 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.762 1.883 -0.056 1.761 1.710 1.733 -0.105 -0.099 -0.101 0.007 0.006 0.007 0.007 0.006 31 6.803 1.867 -0.046 1.763 1.741 1.754 -0.102 -0.104 -0.104 0.008 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.768 1.713 1.771 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.797 1.864 -0.043 1.762 1.737 1.750 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.867 -0.047 1.780 1.709 1.774 -0.111 -0.088 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.751 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.753 1.744 1.758 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.815 1.861 -0.044 1.759 1.756 1.761 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.756 1.754 1.760 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.833 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 56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.771 1.759 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 6.842 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 72 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 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 1.762 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.874 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 1.875 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 1.874 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 2.645 1.218 0.015 0.226 0.381 0.301 0.060 0.024 0.074 0.072 0.064 0.068 0.059 0.082 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 1013 MB siesta: ============================== Begin CG move = 152 ============================== outcoor: Atomic coordinates (fractional): 1.01558766 0.65722983 0.37682732 1 1 Zn 0.50592875 0.66141734 0.37715487 1 2 Zn 1.00463862 0.31838686 0.39057280 1 3 Zn 0.49667536 0.32708675 0.37988586 1 4 Zn 1.00569455 0.99560463 0.37721007 1 5 Zn 0.52390508 1.00073483 0.37699030 1 6 Zn 0.68777789 0.66175424 0.38832921 2 7 O 0.19649202 0.66137858 0.38737384 2 8 O 0.68765623 0.30766610 0.38658667 2 9 O 0.18910982 0.32856331 0.38768410 2 10 O 0.70961400 1.02492617 0.39055090 2 11 O 0.18547050 0.99445298 0.38758093 2 12 O 0.23655930 0.16122306 0.35563727 1 13 Zn 0.43640473 0.15932961 0.35127562 2 14 O 0.74495966 0.82704361 0.35629009 1 15 Zn 0.93531405 0.82492768 0.35241115 2 16 O 0.24506355 0.82976745 0.35579467 1 17 Zn 0.44318182 0.83622346 0.35337959 2 18 O 0.74577775 0.49534699 0.35631722 1 19 Zn 0.93871515 0.48488510 0.35481437 2 20 O 0.23541591 0.49347868 0.35315569 1 21 Zn 0.43424626 0.49324762 0.35237867 2 22 O 0.73480293 0.16196889 0.33530972 1 23 Zn 0.92385099 0.16255549 0.35022797 2 24 O 0.47486491 0.16178054 0.28307074 1 25 Zn 0.99509013 0.82672481 0.28626259 1 26 Zn 0.49337449 0.82931726 0.28635805 1 27 Zn 0.99363541 0.49489212 0.28699280 1 28 Zn 0.49380949 0.49394046 0.28642924 1 29 Zn 0.99575848 0.16245729 0.28600562 1 30 Zn 0.18863790 0.16161455 0.28865550 2 31 O 0.68692600 0.83229118 0.29096483 2 32 O 0.18852208 0.82691979 0.28896281 2 33 O 0.68728568 0.49314429 0.29077747 2 34 O 0.18593530 0.49692129 0.28725332 2 35 O 0.67032311 0.16157184 0.27669512 2 36 O 0.23520694 0.99353176 0.25228692 1 37 Zn 0.42968084 0.99032237 0.25193195 2 38 O 0.73589870 0.66203580 0.25446843 1 39 Zn 0.93113710 0.66115858 0.25346550 2 40 O 0.24412189 0.66228481 0.25209370 1 41 Zn 0.43896103 0.66177163 0.25348515 2 42 O 0.74396862 0.33765449 0.25098730 1 43 Zn 0.93600969 0.32860929 0.25306720 2 44 O 0.23520144 0.32903203 0.25210082 1 45 Zn 0.42944406 0.33355331 0.25202837 2 46 O 0.74431778 0.98587707 0.25079753 1 47 Zn 0.93686187 0.99447035 0.25343044 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 0.79356503 0.18188054 0.41721724 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: 153 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 0.6815 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5790 -92231.5804 -92231.5885 0.0059 -3.5122 Dipole moment in unit cell = 0.0000 0.0000 0.4795 D Electric field for dipole correction = -0.000000 -0.000000 -0.000231 Ry/Bohr/e siesta: 2 -92231.5807 -92231.5790 -92231.5871 0.0055 -3.5083 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: 3 -92231.5790 -92231.5802 -92231.5883 0.0050 -3.5116 Dipole moment in unit cell = 0.0000 0.0000 0.6491 D Electric field for dipole correction = -0.000000 -0.000000 -0.000313 Ry/Bohr/e siesta: 4 -92231.5791 -92231.5797 -92231.5878 0.0026 -3.5119 Dipole moment in unit cell = 0.0000 0.0000 0.6665 D Electric field for dipole correction = -0.000000 -0.000000 -0.000321 Ry/Bohr/e siesta: 5 -92231.5791 -92231.5793 -92231.5873 0.0010 -3.5126 Dipole moment in unit cell = 0.0000 0.0000 0.6647 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 6 -92231.5790 -92231.5790 -92231.5871 0.0002 -3.5120 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: E_KS(eV) = -92231.5790 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.857737 -4.495925 -0.361761 ---------------------------------------- Max 1.376871 Res 0.351730 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.067422 constrained Stress-tensor-Voigt (kbar): -20.97 -28.95 -14.13 0.14 -0.46 1.45 (Free)E + p*V (eV/cell) -92191.0746 Target enthalpy (eV/cell) -92231.5870 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 0.475 0.209 1.978 1.982 1.971 1.981 1.970 0.008 0.004 0.002 0.003 0.009 0.234 0.177 0.228 2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.972 0.007 0.004 0.001 0.002 0.008 0.230 0.172 0.223 3 11.359 0.565 0.191 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.234 0.254 4 11.197 0.485 0.196 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.215 5 11.247 0.457 0.226 1.976 1.977 1.972 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.192 0.236 6 11.226 0.499 0.205 1.974 1.980 1.974 1.976 1.975 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.215 0.377 0.223 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 15 11.225 0.409 0.211 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.228 17 11.209 0.379 0.221 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.212 0.411 0.202 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.223 21 11.205 0.365 0.227 1.984 1.973 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.243 0.242 0.214 23 11.216 0.374 0.282 1.985 1.977 1.960 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.234 25 11.192 0.374 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.224 0.219 26 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 0.237 0.226 0.231 27 11.209 0.392 0.215 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.212 0.402 0.206 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.227 0.227 29 11.208 0.391 0.216 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 30 11.212 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 0.224 0.235 37 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 0.231 0.232 0.224 39 11.231 0.438 0.188 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.208 0.407 0.202 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 43 11.195 0.368 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.198 0.382 0.215 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.199 0.374 0.225 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 50 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 0.224 51 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 52 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 0.226 53 11.168 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 54 11.177 0.340 0.237 1.981 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 61 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 63 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 0.230 0.229 65 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 67 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 0.243 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.779 1.881 -0.045 1.664 1.882 1.671 -0.080 -0.142 -0.080 0.007 0.006 0.006 0.006 0.005 8 6.782 1.888 -0.048 1.705 1.858 1.648 -0.084 -0.138 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.737 1.827 -0.027 1.758 1.739 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.783 1.874 -0.043 1.697 1.848 1.680 -0.082 -0.131 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.710 1.832 -0.025 1.749 1.723 1.666 -0.101 -0.090 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.780 1.880 -0.045 1.706 1.857 1.647 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.730 1.718 1.795 -0.092 -0.097 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.816 1.869 -0.050 1.737 1.758 1.777 -0.099 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 18 6.801 1.874 -0.050 1.714 1.743 1.786 -0.090 -0.101 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.789 1.873 -0.046 1.737 1.727 1.766 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.808 1.874 -0.050 1.716 1.730 1.806 -0.091 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.762 1.883 -0.056 1.761 1.710 1.733 -0.105 -0.099 -0.101 0.007 0.006 0.007 0.007 0.006 31 6.803 1.867 -0.046 1.763 1.741 1.754 -0.102 -0.104 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.796 1.864 -0.043 1.768 1.713 1.771 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.796 1.864 -0.043 1.762 1.737 1.750 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.799 1.864 -0.044 1.765 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.811 1.867 -0.047 1.780 1.709 1.774 -0.111 -0.089 -0.109 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.751 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.753 1.745 1.758 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.812 1.862 -0.044 1.755 1.746 1.770 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.759 1.756 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 6.819 1.860 -0.044 1.753 1.750 1.780 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 48 6.810 1.860 -0.043 1.756 1.754 1.760 -0.101 -0.105 -0.105 0.008 0.006 0.006 0.008 0.006 55 6.833 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 56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.771 1.759 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 6.842 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 72 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 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 1.762 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.874 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 1.875 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 1.874 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 2.645 1.218 0.015 0.226 0.381 0.301 0.060 0.024 0.074 0.072 0.064 0.068 0.059 0.082 mulliken: Qtot = 867.000 cgvc: Finished line minimization 60. Mean atomic displacement = 0.0049 * Maximum dynamic memory allocated = 1013 MB siesta: ============================== Begin CG move = 153 ============================== outcoor: Atomic coordinates (fractional): 1.01574022 0.65735052 0.37695620 1 1 Zn 0.50563538 0.66180147 0.37713414 1 2 Zn 1.00463311 0.31861965 0.39057590 1 3 Zn 0.49646349 0.32717968 0.37984243 1 4 Zn 1.00549590 0.99575198 0.37727214 1 5 Zn 0.52395198 1.00142841 0.37702661 1 6 Zn 0.68707586 0.66188445 0.38831884 2 7 O 0.19639603 0.66099199 0.38735622 2 8 O 0.68779730 0.30780915 0.38653737 2 9 O 0.18942688 0.32838340 0.38747961 2 10 O 0.70937195 1.02503347 0.39050192 2 11 O 0.18534598 0.99480859 0.38754867 2 12 O 0.23657324 0.16108415 0.35575564 1 13 Zn 0.43623322 0.15985140 0.35122105 2 14 O 0.74487943 0.82697532 0.35633141 1 15 Zn 0.93542392 0.82471782 0.35252225 2 16 O 0.24475723 0.82991753 0.35575401 1 17 Zn 0.44297202 0.83677911 0.35339985 2 18 O 0.74565692 0.49553685 0.35634721 1 19 Zn 0.93868706 0.48494936 0.35492872 2 20 O 0.23559687 0.49327269 0.35311455 1 21 Zn 0.43437041 0.49326994 0.35219189 2 22 O 0.73490755 0.16192881 0.33543755 1 23 Zn 0.92370778 0.16277549 0.35034143 2 24 O 0.47469386 0.16178644 0.28311100 1 25 Zn 0.99491679 0.82666016 0.28638022 1 26 Zn 0.49328874 0.82950278 0.28640553 1 27 Zn 0.99371487 0.49462450 0.28708189 1 28 Zn 0.49365328 0.49392733 0.28633247 1 29 Zn 0.99571232 0.16252018 0.28609229 1 30 Zn 0.18856199 0.16164297 0.28855116 2 31 O 0.68692768 0.83215719 0.29091365 2 32 O 0.18804118 0.82700691 0.28895155 2 33 O 0.68748467 0.49316186 0.29076005 2 34 O 0.18616482 0.49694595 0.28718543 2 35 O 0.67013833 0.16150638 0.27663695 2 36 O 0.23509874 0.99358666 0.25226674 1 37 Zn 0.42947471 0.99025623 0.25193755 2 38 O 0.73598158 0.66187975 0.25441384 1 39 Zn 0.93137818 0.66093149 0.25347090 2 40 O 0.24424184 0.66237696 0.25207173 1 41 Zn 0.43885994 0.66184444 0.25348320 2 42 O 0.74408277 0.33763545 0.25100335 1 43 Zn 0.93609521 0.32863645 0.25314977 2 44 O 0.23510496 0.32895829 0.25204872 1 45 Zn 0.42943397 0.33352758 0.25199229 2 46 O 0.74423354 0.98596575 0.25080084 1 47 Zn 0.93673648 0.99479774 0.25346726 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 0.79360234 0.18201069 0.41713235 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: 154 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 0.7519 D Electric field for dipole correction = -0.000000 -0.000000 -0.000362 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5807 -92231.6009 -92231.6089 0.0227 -3.5073 Dipole moment in unit cell = 0.0000 0.0000 0.1190 D Electric field for dipole correction = -0.000000 -0.000000 -0.000057 Ry/Bohr/e siesta: 2 -92231.5961 -92231.5781 -92231.5862 0.0162 -3.5121 Dipole moment in unit cell = 0.0000 0.0000 0.5996 D Electric field for dipole correction = -0.000000 -0.000000 -0.000289 Ry/Bohr/e siesta: 3 -92231.5806 -92231.5955 -92231.6037 0.0166 -3.5071 Dipole moment in unit cell = 0.0000 0.0000 0.6056 D Electric field for dipole correction = -0.000000 -0.000000 -0.000292 Ry/Bohr/e siesta: 4 -92231.5805 -92231.5900 -92231.5981 0.0109 -3.5100 Dipole moment in unit cell = 0.0000 0.0000 0.6871 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 5 -92231.5807 -92231.5824 -92231.5904 0.0031 -3.5152 Dipole moment in unit cell = 0.0000 0.0000 0.7038 D Electric field for dipole correction = -0.000000 -0.000000 -0.000339 Ry/Bohr/e siesta: 6 -92231.5801 -92231.5801 -92231.5881 0.0010 -3.5101 Dipole moment in unit cell = 0.0000 0.0000 0.6770 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 7 -92231.5801 -92231.5799 -92231.5879 0.0007 -3.5088 Dipole moment in unit cell = 0.0000 0.0000 0.6864 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: 8 -92231.5801 -92231.5798 -92231.5878 0.0003 -3.5097 Dipole moment in unit cell = 0.0000 0.0000 0.6876 D Electric field for dipole correction = -0.000000 -0.000000 -0.000331 Ry/Bohr/e siesta: E_KS(eV) = -92231.5798 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.032892 -4.483070 -0.485945 ---------------------------------------- Max 1.376851 Res 0.351634 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.122062 constrained Stress-tensor-Voigt (kbar): -21.00 -29.07 -14.12 0.14 -0.45 1.46 (Free)E + p*V (eV/cell) -92190.9910 Target enthalpy (eV/cell) -92231.5878 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 0.474 0.209 1.978 1.982 1.971 1.981 1.970 0.008 0.004 0.002 0.003 0.008 0.234 0.177 0.228 2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.230 0.173 0.223 3 11.360 0.565 0.190 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.234 0.254 4 11.197 0.485 0.196 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.215 5 11.247 0.457 0.226 1.976 1.977 1.972 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.192 0.237 6 11.226 0.499 0.205 1.974 1.981 1.974 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 11.213 0.374 0.225 1.982 1.973 1.978 1.982 1.971 0.003 0.006 0.007 0.003 0.005 0.243 0.242 0.217 15 11.225 0.411 0.210 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.228 17 11.210 0.380 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.211 0.411 0.202 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.223 21 11.204 0.364 0.228 1.984 1.972 1.977 1.982 1.973 0.003 0.007 0.007 0.004 0.005 0.243 0.242 0.214 23 11.217 0.374 0.282 1.985 1.977 1.961 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.234 25 11.192 0.374 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.224 0.219 26 11.214 0.396 0.211 1.981 1.975 1.977 1.981 1.974 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.231 27 11.210 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.212 0.402 0.206 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.227 0.227 29 11.208 0.390 0.216 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 30 11.211 0.378 0.225 1.981 1.975 1.977 1.980 1.974 0.005 0.005 0.006 0.005 0.006 0.236 0.224 0.235 37 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 0.231 0.232 0.224 39 11.231 0.438 0.187 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.207 0.406 0.202 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 43 11.195 0.368 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.197 0.381 0.215 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.199 0.374 0.225 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 50 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 0.224 51 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 52 11.174 0.337 0.239 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 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 54 11.177 0.340 0.237 1.981 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 61 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 63 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 0.230 0.229 65 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 67 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 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 0.243 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.880 -0.045 1.664 1.882 1.671 -0.081 -0.142 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.782 1.888 -0.048 1.705 1.858 1.648 -0.084 -0.138 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.737 1.827 -0.027 1.757 1.739 1.690 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.785 1.874 -0.043 1.697 1.850 1.681 -0.082 -0.132 -0.090 0.007 0.005 0.006 0.006 0.005 11 6.711 1.833 -0.025 1.750 1.724 1.666 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.781 1.879 -0.045 1.706 1.858 1.648 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.801 1.874 -0.049 1.731 1.718 1.795 -0.092 -0.098 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.816 1.870 -0.050 1.737 1.757 1.778 -0.099 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 18 6.800 1.874 -0.049 1.714 1.742 1.786 -0.090 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.789 1.873 -0.046 1.738 1.727 1.766 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.808 1.874 -0.050 1.717 1.729 1.807 -0.091 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.762 1.883 -0.056 1.761 1.711 1.733 -0.105 -0.099 -0.101 0.007 0.006 0.007 0.007 0.006 31 6.803 1.867 -0.046 1.762 1.741 1.754 -0.102 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.768 1.713 1.770 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.797 1.864 -0.043 1.763 1.737 1.750 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.043 1.765 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.809 1.867 -0.047 1.779 1.709 1.773 -0.111 -0.089 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.753 1.744 1.758 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.812 1.862 -0.044 1.755 1.747 1.769 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 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 48 6.810 1.860 -0.043 1.756 1.753 1.760 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 55 6.833 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 56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 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 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 1.762 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.874 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 1.875 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 1.874 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 2.645 1.217 0.015 0.226 0.382 0.301 0.060 0.024 0.074 0.072 0.064 0.068 0.060 0.082 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 1014 MB siesta: ============================== Begin CG move = 154 ============================== outcoor: Atomic coordinates (fractional): 1.01568779 0.65730904 0.37691191 1 1 Zn 0.50573619 0.66166946 0.37714126 1 2 Zn 1.00463500 0.31853965 0.39057483 1 3 Zn 0.49653630 0.32714774 0.37985736 1 4 Zn 1.00556417 0.99570134 0.37725081 1 5 Zn 0.52393587 1.00119006 0.37701413 1 6 Zn 0.68731712 0.66183971 0.38832240 2 7 O 0.19642902 0.66112484 0.38736228 2 8 O 0.68774882 0.30775999 0.38655431 2 9 O 0.18931792 0.32844523 0.38754988 2 10 O 0.70945513 1.02499659 0.39051875 2 11 O 0.18538877 0.99468638 0.38755976 2 12 O 0.23656845 0.16113189 0.35571496 1 13 Zn 0.43629216 0.15967209 0.35123980 2 14 O 0.74490700 0.82699879 0.35631721 1 15 Zn 0.93538616 0.82478994 0.35248407 2 16 O 0.24486250 0.82986596 0.35576798 1 17 Zn 0.44304412 0.83658816 0.35339289 2 18 O 0.74569845 0.49547161 0.35633691 1 19 Zn 0.93869671 0.48492728 0.35488942 2 20 O 0.23553468 0.49334348 0.35312869 1 21 Zn 0.43432775 0.49326227 0.35225608 2 22 O 0.73487160 0.16194258 0.33539362 1 23 Zn 0.92375699 0.16269988 0.35030244 2 24 O 0.47475264 0.16178441 0.28309717 1 25 Zn 0.99497636 0.82668238 0.28633979 1 26 Zn 0.49331820 0.82943902 0.28638921 1 27 Zn 0.99368757 0.49471647 0.28705127 1 28 Zn 0.49370696 0.49393184 0.28636573 1 29 Zn 0.99572818 0.16249857 0.28606251 1 30 Zn 0.18858808 0.16163320 0.28858702 2 31 O 0.68692710 0.83220324 0.29093124 2 32 O 0.18820644 0.82697697 0.28895542 2 33 O 0.68741629 0.49315582 0.29076604 2 34 O 0.18608594 0.49693747 0.28720876 2 35 O 0.67020183 0.16152888 0.27665694 2 36 O 0.23513593 0.99356780 0.25227368 1 37 Zn 0.42954555 0.99027896 0.25193562 2 38 O 0.73595310 0.66193338 0.25443260 1 39 Zn 0.93129533 0.66100953 0.25346904 2 40 O 0.24420062 0.66234530 0.25207928 1 41 Zn 0.43889468 0.66181942 0.25348387 2 42 O 0.74404354 0.33764199 0.25099783 1 43 Zn 0.93606582 0.32862712 0.25312140 2 44 O 0.23513812 0.32898363 0.25206662 1 45 Zn 0.42943744 0.33353642 0.25200469 2 46 O 0.74426249 0.98593528 0.25079970 1 47 Zn 0.93677957 0.99468523 0.25345460 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 0.79358952 0.18196596 0.41716152 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: 155 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 0.6578 D Electric field for dipole correction = -0.000000 -0.000000 -0.000317 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5806 -92231.5727 -92231.5807 0.0235 -3.5114 Dipole moment in unit cell = 0.0000 0.0000 0.8567 D Electric field for dipole correction = -0.000000 -0.000000 -0.000413 Ry/Bohr/e siesta: 2 -92231.5818 -92231.5798 -92231.5878 0.0054 -3.5115 Dipole moment in unit cell = 0.0000 0.0000 0.7750 D Electric field for dipole correction = -0.000000 -0.000000 -0.000374 Ry/Bohr/e siesta: 3 -92231.5808 -92231.5775 -92231.5855 0.0081 -3.5110 Dipole moment in unit cell = 0.0000 0.0000 0.6702 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 4 -92231.5806 -92231.5801 -92231.5881 0.0010 -3.5076 Dipole moment in unit cell = 0.0000 0.0000 0.6758 D Electric field for dipole correction = -0.000000 -0.000000 -0.000326 Ry/Bohr/e siesta: 5 -92231.5806 -92231.5801 -92231.5881 0.0011 -3.5077 Dipole moment in unit cell = 0.0000 0.0000 0.6809 D Electric field for dipole correction = -0.000000 -0.000000 -0.000328 Ry/Bohr/e siesta: 6 -92231.5805 -92231.5803 -92231.5883 0.0004 -3.5105 Dipole moment in unit cell = 0.0000 0.0000 0.6832 D Electric field for dipole correction = -0.000000 -0.000000 -0.000329 Ry/Bohr/e siesta: E_KS(eV) = -92231.5803 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 3.945694 -4.486793 -0.450672 ---------------------------------------- Max 1.376795 Res 0.351468 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.065766 constrained Stress-tensor-Voigt (kbar): -21.00 -29.02 -14.12 0.14 -0.45 1.46 (Free)E + p*V (eV/cell) -92191.0152 Target enthalpy (eV/cell) -92231.5883 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 0.474 0.209 1.978 1.982 1.971 1.981 1.970 0.008 0.004 0.002 0.003 0.009 0.234 0.177 0.228 2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.230 0.172 0.223 3 11.359 0.565 0.190 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.234 0.254 4 11.197 0.485 0.196 1.977 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.215 5 11.247 0.457 0.226 1.976 1.977 1.972 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.192 0.236 6 11.226 0.499 0.205 1.974 1.980 1.974 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 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 15 11.225 0.410 0.210 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.228 17 11.209 0.380 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.241 0.241 0.213 19 11.212 0.411 0.202 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.223 21 11.205 0.365 0.228 1.984 1.972 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.243 0.242 0.214 23 11.216 0.374 0.282 1.985 1.977 1.961 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.234 25 11.192 0.374 0.223 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.224 0.219 26 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 0.237 0.226 0.231 27 11.209 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 11.212 0.402 0.206 1.982 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.233 0.227 0.227 29 11.208 0.391 0.216 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 30 11.211 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 0.224 0.235 37 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 0.231 0.232 0.224 39 11.231 0.438 0.187 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.208 0.406 0.202 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 43 11.195 0.368 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.197 0.381 0.215 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.199 0.374 0.225 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 50 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 0.224 51 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 52 11.174 0.336 0.239 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.228 0.226 53 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 54 11.177 0.340 0.237 1.981 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 61 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 63 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 0.230 0.229 65 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 67 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 0.243 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.880 -0.045 1.664 1.882 1.671 -0.081 -0.142 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.782 1.888 -0.048 1.705 1.858 1.648 -0.084 -0.138 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.737 1.827 -0.027 1.757 1.739 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.784 1.874 -0.043 1.697 1.849 1.681 -0.082 -0.132 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.711 1.833 -0.025 1.750 1.724 1.666 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.781 1.879 -0.045 1.706 1.857 1.648 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.800 1.874 -0.049 1.731 1.718 1.795 -0.092 -0.098 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.816 1.870 -0.050 1.737 1.758 1.778 -0.099 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 18 6.800 1.874 -0.049 1.714 1.742 1.786 -0.090 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.789 1.873 -0.046 1.738 1.727 1.766 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.808 1.874 -0.050 1.717 1.729 1.807 -0.091 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.762 1.883 -0.056 1.761 1.711 1.733 -0.105 -0.099 -0.101 0.007 0.006 0.007 0.007 0.006 31 6.803 1.867 -0.046 1.762 1.741 1.754 -0.102 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.768 1.713 1.771 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.797 1.864 -0.043 1.763 1.737 1.750 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.043 1.765 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.867 -0.047 1.779 1.709 1.773 -0.111 -0.089 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.753 1.744 1.758 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 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 48 6.810 1.860 -0.043 1.756 1.753 1.760 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 55 6.833 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 56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.760 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 6.842 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 72 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 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 1.762 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.874 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 1.875 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 1.874 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 2.646 1.217 0.015 0.226 0.382 0.301 0.060 0.024 0.074 0.072 0.064 0.068 0.060 0.082 mulliken: Qtot = 867.000 cgvc: Finished line minimization 61. Mean atomic displacement = 0.0032 * Maximum dynamic memory allocated = 1015 MB siesta: ============================== Begin CG move = 155 ============================== outcoor: Atomic coordinates (fractional): 1.01535383 0.65731483 0.37693391 1 1 Zn 0.50535372 0.66175090 0.37711132 1 2 Zn 1.00475402 0.31868201 0.39058959 1 3 Zn 0.49657510 0.32730070 0.37986046 1 4 Zn 1.00548390 0.99576178 0.37726822 1 5 Zn 0.52380399 1.00198381 0.37702311 1 6 Zn 0.68692047 0.66189900 0.38831344 2 7 O 0.19635854 0.66106433 0.38732016 2 8 O 0.68778054 0.30794903 0.38652977 2 9 O 0.18938095 0.32850421 0.38745376 2 10 O 0.70937655 1.02503307 0.39050657 2 11 O 0.18528027 0.99465526 0.38755235 2 12 O 0.23674065 0.16113163 0.35571596 1 13 Zn 0.43616276 0.15989722 0.35118294 2 14 O 0.74492306 0.82693084 0.35630490 1 15 Zn 0.93540999 0.82476593 0.35250482 2 16 O 0.24485262 0.82982581 0.35574395 1 17 Zn 0.44300951 0.83712674 0.35339383 2 18 O 0.74567825 0.49558423 0.35633611 1 19 Zn 0.93865709 0.48501104 0.35499753 2 20 O 0.23552090 0.49332647 0.35307154 1 21 Zn 0.43437446 0.49339118 0.35217526 2 22 O 0.73475236 0.16197768 0.33529266 1 23 Zn 0.92363667 0.16277913 0.35042255 2 24 O 0.47467464 0.16181458 0.28307882 1 25 Zn 0.99478773 0.82672847 0.28634731 1 26 Zn 0.49329723 0.82945622 0.28637912 1 27 Zn 0.99369218 0.49466283 0.28710908 1 28 Zn 0.49374148 0.49392408 0.28632690 1 29 Zn 0.99572970 0.16256074 0.28610406 1 30 Zn 0.18847760 0.16160086 0.28848678 2 31 O 0.68693603 0.83209244 0.29093726 2 32 O 0.18798736 0.82700217 0.28898419 2 33 O 0.68749048 0.49316983 0.29076127 2 34 O 0.18618355 0.49697071 0.28716978 2 35 O 0.67014287 0.16152271 0.27668578 2 36 O 0.23502733 0.99354284 0.25224641 1 37 Zn 0.42941432 0.99026895 0.25192147 2 38 O 0.73602865 0.66185473 0.25439847 1 39 Zn 0.93136392 0.66085544 0.25347765 2 40 O 0.24412910 0.66241235 0.25207013 1 41 Zn 0.43886842 0.66192010 0.25347894 2 42 O 0.74407198 0.33764251 0.25099797 1 43 Zn 0.93611317 0.32866076 0.25314418 2 44 O 0.23509217 0.32900140 0.25206272 1 45 Zn 0.42945982 0.33347612 0.25196761 2 46 O 0.74418591 0.98595282 0.25080132 1 47 Zn 0.93660568 0.99482646 0.25346558 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 0.79360180 0.18207265 0.41709906 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: 156 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 0.6549 D Electric field for dipole correction = -0.000000 -0.000000 -0.000316 Ry/Bohr/e siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) siesta: 1 -92231.5816 -92231.6002 -92231.6082 0.0060 -3.5094 Dipole moment in unit cell = 0.0000 0.0000 0.9209 D Electric field for dipole correction = -0.000000 -0.000000 -0.000444 Ry/Bohr/e siesta: 2 -92231.5840 -92231.5805 -92231.5885 0.0071 -3.5184 Dipole moment in unit cell = 0.0000 0.0000 0.7048 D Electric field for dipole correction = -0.000000 -0.000000 -0.000340 Ry/Bohr/e siesta: 3 -92231.5815 -92231.5962 -92231.6042 0.0048 -3.5108 Dipole moment in unit cell = 0.0000 0.0000 0.6642 D Electric field for dipole correction = -0.000000 -0.000000 -0.000320 Ry/Bohr/e siesta: 4 -92231.5814 -92231.5915 -92231.5995 0.0032 -3.5096 Dipole moment in unit cell = 0.0000 0.0000 0.6703 D Electric field for dipole correction = -0.000000 -0.000000 -0.000323 Ry/Bohr/e siesta: 5 -92231.5815 -92231.5857 -92231.5937 0.0014 -3.5098 Dipole moment in unit cell = 0.0000 0.0000 0.6742 D Electric field for dipole correction = -0.000000 -0.000000 -0.000325 Ry/Bohr/e siesta: 6 -92231.5815 -92231.5824 -92231.5904 0.0004 -3.5109 Dipole moment in unit cell = 0.0000 0.0000 0.6714 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e siesta: E_KS(eV) = -92231.5822 siesta: Atomic forces (eV/Ang): ---------------------------------------- Tot 4.130995 -4.512160 -0.376016 ---------------------------------------- Max 1.376978 Res 0.351358 sqrt( Sum f_i^2 / 3N ) ---------------------------------------- Max 0.039053 constrained Stress-tensor-Voigt (kbar): -20.96 -29.05 -14.18 0.16 -0.44 1.41 (Free)E + p*V (eV/cell) -92190.9886 Target enthalpy (eV/cell) -92231.5902 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 0.473 0.209 1.978 1.982 1.971 1.981 1.970 0.008 0.004 0.002 0.002 0.009 0.234 0.177 0.228 2 11.210 0.469 0.207 1.979 1.980 1.972 1.983 1.971 0.007 0.004 0.001 0.002 0.008 0.230 0.172 0.223 3 11.359 0.565 0.190 1.976 1.976 1.977 1.976 1.965 0.008 0.006 0.005 0.007 0.007 0.214 0.234 0.254 4 11.198 0.486 0.196 1.978 1.977 1.976 1.983 1.974 0.007 0.005 0.002 0.003 0.009 0.234 0.154 0.215 5 11.247 0.457 0.226 1.976 1.977 1.972 1.974 1.969 0.009 0.005 0.003 0.005 0.009 0.236 0.192 0.237 6 11.225 0.498 0.205 1.974 1.980 1.974 1.976 1.974 0.007 0.004 0.003 0.004 0.009 0.240 0.161 0.215 13 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 15 11.225 0.411 0.210 1.981 1.976 1.976 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.223 0.237 0.228 17 11.210 0.380 0.220 1.982 1.974 1.978 1.982 1.973 0.003 0.006 0.007 0.004 0.006 0.241 0.241 0.214 19 11.211 0.411 0.202 1.981 1.976 1.977 1.982 1.974 0.004 0.006 0.007 0.005 0.006 0.224 0.233 0.223 21 11.204 0.364 0.228 1.984 1.972 1.977 1.982 1.974 0.003 0.007 0.007 0.004 0.005 0.243 0.242 0.214 23 11.217 0.374 0.283 1.985 1.978 1.960 1.972 1.977 0.003 0.008 0.006 0.006 0.005 0.217 0.210 0.234 25 11.191 0.374 0.224 1.982 1.972 1.976 1.982 1.975 0.004 0.006 0.007 0.003 0.006 0.237 0.224 0.219 26 11.214 0.396 0.211 1.981 1.975 1.977 1.981 1.975 0.005 0.005 0.006 0.005 0.006 0.237 0.226 0.231 27 11.210 0.393 0.215 1.981 1.974 1.977 1.980 1.975 0.004 0.005 0.006 0.004 0.006 0.237 0.225 0.225 28 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 0.233 0.227 0.227 29 11.208 0.391 0.216 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 30 11.212 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 0.224 0.235 37 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 0.231 0.232 0.224 39 11.231 0.438 0.187 1.984 1.975 1.976 1.982 1.976 0.004 0.006 0.007 0.005 0.006 0.225 0.232 0.227 41 11.207 0.406 0.202 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 43 11.196 0.368 0.227 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.234 0.228 45 11.197 0.380 0.215 1.983 1.975 1.975 1.981 1.976 0.003 0.006 0.007 0.005 0.005 0.230 0.231 0.224 47 11.199 0.373 0.225 1.981 1.976 1.975 1.980 1.975 0.005 0.005 0.006 0.005 0.006 0.224 0.235 0.228 49 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 50 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 0.224 51 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 52 11.174 0.337 0.239 1.981 1.975 1.976 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 53 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 54 11.177 0.340 0.237 1.981 1.975 1.977 1.981 1.974 0.004 0.005 0.006 0.004 0.006 0.234 0.227 0.226 61 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 63 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 0.230 0.229 65 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 67 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 0.229 69 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 71 11.148 0.304 0.254 1.980 1.975 1.974 1.979 1.974 0.005 0.005 0.006 0.005 0.006 0.228 0.225 0.228 73 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 0.218 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 0.243 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 0.219 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 0.243 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 0.244 0.219 78 11.193 0.339 0.235 1.981 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 0.482 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 11.210 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 11.210 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 0.168 0.229 Species: O Atom Qatom Qorb 2s 2s 2py 2pz 2px 2py 2pz 2px 2Pdxy 2Pdyz 2Pdz2 2Pdxz 2Pdx2-y2 7 6.780 1.880 -0.045 1.664 1.882 1.671 -0.081 -0.142 -0.079 0.007 0.006 0.006 0.006 0.005 8 6.782 1.888 -0.048 1.705 1.858 1.648 -0.084 -0.138 -0.078 0.007 0.006 0.006 0.006 0.005 9 6.737 1.827 -0.026 1.757 1.739 1.689 -0.102 -0.092 -0.081 0.007 0.005 0.004 0.006 0.005 10 6.784 1.874 -0.043 1.697 1.849 1.681 -0.082 -0.132 -0.089 0.007 0.005 0.006 0.006 0.005 11 6.710 1.833 -0.025 1.750 1.723 1.666 -0.101 -0.091 -0.071 0.007 0.006 0.004 0.005 0.005 12 6.781 1.879 -0.045 1.706 1.857 1.648 -0.084 -0.136 -0.075 0.007 0.006 0.006 0.006 0.006 14 6.801 1.874 -0.049 1.732 1.718 1.795 -0.093 -0.098 -0.112 0.008 0.006 0.005 0.008 0.007 16 6.816 1.870 -0.050 1.737 1.758 1.778 -0.099 -0.106 -0.106 0.008 0.007 0.005 0.008 0.007 18 6.800 1.874 -0.049 1.714 1.742 1.786 -0.090 -0.100 -0.110 0.008 0.006 0.005 0.008 0.007 20 6.790 1.873 -0.046 1.738 1.727 1.766 -0.097 -0.100 -0.103 0.008 0.006 0.005 0.007 0.006 22 6.809 1.874 -0.050 1.717 1.729 1.807 -0.091 -0.099 -0.114 0.009 0.006 0.005 0.008 0.006 24 6.762 1.884 -0.056 1.761 1.711 1.733 -0.105 -0.099 -0.101 0.007 0.006 0.007 0.007 0.006 31 6.803 1.867 -0.046 1.762 1.742 1.753 -0.102 -0.105 -0.103 0.008 0.006 0.006 0.008 0.006 32 6.795 1.864 -0.043 1.768 1.713 1.770 -0.105 -0.100 -0.104 0.007 0.006 0.006 0.008 0.005 33 6.797 1.864 -0.043 1.763 1.737 1.750 -0.102 -0.104 -0.101 0.007 0.006 0.006 0.008 0.005 34 6.798 1.864 -0.043 1.765 1.724 1.766 -0.104 -0.102 -0.104 0.007 0.006 0.006 0.008 0.005 35 6.810 1.864 -0.045 1.767 1.742 1.761 -0.104 -0.105 -0.104 0.007 0.006 0.006 0.008 0.006 36 6.810 1.867 -0.047 1.780 1.709 1.773 -0.111 -0.088 -0.108 0.008 0.007 0.007 0.008 0.006 38 6.819 1.860 -0.044 1.752 1.750 1.781 -0.101 -0.104 -0.109 0.008 0.006 0.006 0.008 0.006 40 6.800 1.859 -0.041 1.753 1.744 1.758 -0.100 -0.103 -0.103 0.007 0.006 0.006 0.007 0.006 42 6.812 1.862 -0.044 1.755 1.747 1.770 -0.099 -0.104 -0.108 0.008 0.006 0.006 0.008 0.006 44 6.816 1.861 -0.044 1.760 1.756 1.762 -0.102 -0.106 -0.105 0.008 0.006 0.006 0.008 0.006 46 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 48 6.810 1.860 -0.043 1.756 1.753 1.760 -0.101 -0.105 -0.104 0.008 0.006 0.006 0.008 0.006 55 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 56 6.821 1.858 -0.044 1.763 1.744 1.780 -0.103 -0.105 -0.106 0.008 0.006 0.006 0.008 0.006 57 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 58 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.108 0.008 0.007 0.006 0.008 0.006 59 6.835 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 60 6.835 1.858 -0.045 1.770 1.759 1.778 -0.106 -0.106 -0.109 0.009 0.007 0.007 0.008 0.006 62 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 64 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 66 6.842 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 68 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 70 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 72 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 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 1.762 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 -0.052 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 1.721 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 1.874 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 1.875 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 1.874 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 1.875 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 1.874 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 2.645 1.216 0.015 0.226 0.383 0.301 0.060 0.024 0.074 0.073 0.064 0.068 0.060 0.082 mulliken: Qtot = 867.000 * Maximum dynamic memory allocated = 1016 MB outcoor: Relaxed atomic coordinates (fractional): 1.01535383 0.65731483 0.37693391 1 1 Zn 0.50535372 0.66175090 0.37711132 1 2 Zn 1.00475402 0.31868201 0.39058959 1 3 Zn 0.49657510 0.32730070 0.37986046 1 4 Zn 1.00548390 0.99576178 0.37726822 1 5 Zn 0.52380399 1.00198381 0.37702311 1 6 Zn 0.68692047 0.66189900 0.38831344 2 7 O 0.19635854 0.66106433 0.38732016 2 8 O 0.68778054 0.30794903 0.38652977 2 9 O 0.18938095 0.32850421 0.38745376 2 10 O 0.70937655 1.02503307 0.39050657 2 11 O 0.18528027 0.99465526 0.38755235 2 12 O 0.23674065 0.16113163 0.35571596 1 13 Zn 0.43616276 0.15989722 0.35118294 2 14 O 0.74492306 0.82693084 0.35630490 1 15 Zn 0.93540999 0.82476593 0.35250482 2 16 O 0.24485262 0.82982581 0.35574395 1 17 Zn 0.44300951 0.83712674 0.35339383 2 18 O 0.74567825 0.49558423 0.35633611 1 19 Zn 0.93865709 0.48501104 0.35499753 2 20 O 0.23552090 0.49332647 0.35307154 1 21 Zn 0.43437446 0.49339118 0.35217526 2 22 O 0.73475236 0.16197768 0.33529266 1 23 Zn 0.92363667 0.16277913 0.35042255 2 24 O 0.47467464 0.16181458 0.28307882 1 25 Zn 0.99478773 0.82672847 0.28634731 1 26 Zn 0.49329723 0.82945622 0.28637912 1 27 Zn 0.99369218 0.49466283 0.28710908 1 28 Zn 0.49374148 0.49392408 0.28632690 1 29 Zn 0.99572970 0.16256074 0.28610406 1 30 Zn 0.18847760 0.16160086 0.28848678 2 31 O 0.68693603 0.83209244 0.29093726 2 32 O 0.18798736 0.82700217 0.28898419 2 33 O 0.68749048 0.49316983 0.29076127 2 34 O 0.18618355 0.49697071 0.28716978 2 35 O 0.67014287 0.16152271 0.27668578 2 36 O 0.23502733 0.99354284 0.25224641 1 37 Zn 0.42941432 0.99026895 0.25192147 2 38 O 0.73602865 0.66185473 0.25439847 1 39 Zn 0.93136392 0.66085544 0.25347765 2 40 O 0.24412910 0.66241235 0.25207013 1 41 Zn 0.43886842 0.66192010 0.25347894 2 42 O 0.74407198 0.33764251 0.25099797 1 43 Zn 0.93611317 0.32866076 0.25314418 2 44 O 0.23509217 0.32900140 0.25206272 1 45 Zn 0.42945982 0.33347612 0.25196761 2 46 O 0.74418591 0.98595282 0.25080132 1 47 Zn 0.93660568 0.99482646 0.25346558 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 0.79360180 0.18207265 0.41709906 3 97 Al coxmol: Writing XMOL coordinates into file pos2.xyz Writing WFSX for COOP/COHP in pos2.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 = -9291.633245 siesta: Eions = 108323.122126 siesta: Ena = 8947.158944 siesta: Ekin = 89436.495846 siesta: Enl = -66765.805714 siesta: DEna = -174.599029 siesta: DUscf = 40.555702 siesta: DUext = 0.001163 siesta: Exc = -15392.267002 siesta: eta*DQ = 0.000000 siesta: Emadel = 0.000000 siesta: Emeta = 0.000000 siesta: Emolmec = 0.000000 siesta: Ekinion = 0.000000 siesta: Eharris = -92231.581467 siesta: Etot = -92231.582217 siesta: FreeEng = -92231.590232 siesta: Final energy (eV): siesta: Band Struct. = -9291.633245 siesta: Kinetic = 89436.495846 siesta: Hartree = 667439.452461 siesta: Ext. field = 0.001163 siesta: Exch.-corr. = -15392.267002 siesta: Ion-electron =-1413692.572723 siesta: Ion-ion = 579977.308039 siesta: Ekinion = 0.000000 siesta: Total = -92231.582217 siesta: Atomic forces (eV/Ang): siesta: 1 0.038500 0.011535 -0.004089 siesta: 2 0.019842 0.018208 -0.001602 siesta: 3 -0.004201 -0.013024 0.012602 siesta: 4 0.014736 0.018256 0.006502 siesta: 5 0.021079 -0.012363 -0.002987 siesta: 6 0.003148 0.039053 0.000393 siesta: 7 0.004627 -0.002250 -0.007762 siesta: 8 -0.026352 0.015420 -0.017250 siesta: 9 -0.009623 -0.000552 -0.006413 siesta: 10 -0.007263 0.008493 0.013804 siesta: 11 0.005058 0.008544 -0.002729 siesta: 12 0.005565 -0.013459 -0.004970 siesta: 13 -0.022453 -0.008473 -0.026054 siesta: 14 -0.008657 0.030779 -0.022301 siesta: 15 -0.010086 0.003801 -0.000680 siesta: 16 -0.014789 0.021211 -0.018079 siesta: 17 0.015902 -0.006306 0.014508 siesta: 18 0.022449 0.014670 0.005520 siesta: 19 -0.002708 -0.004919 0.003416 siesta: 20 -0.009940 -0.008902 0.000787 siesta: 21 -0.008548 0.026028 -0.005803 siesta: 22 -0.010605 -0.008451 0.005978 siesta: 23 0.020841 0.002530 0.038049 siesta: 24 -0.017869 -0.000851 0.013381 siesta: 25 0.014256 -0.008819 -0.018852 siesta: 26 0.013194 0.002505 -0.022127 siesta: 27 0.006878 -0.006060 0.006102 siesta: 28 0.002222 0.019310 -0.005092 siesta: 29 0.015714 0.009621 0.009693 siesta: 30 -0.002036 -0.005104 -0.006455 siesta: 31 -0.003335 -0.000637 0.002528 siesta: 32 0.000716 -0.003938 0.001582 siesta: 33 0.004852 -0.004636 -0.001435 siesta: 34 -0.006759 -0.002443 -0.000584 siesta: 35 -0.017028 0.000233 -0.001173 siesta: 36 -0.016400 0.007004 -0.032597 siesta: 37 0.017705 -0.014795 0.003954 siesta: 38 -0.000077 0.006944 -0.003724 siesta: 39 -0.008010 0.011718 0.004433 siesta: 40 -0.004385 0.006111 0.004015 siesta: 41 -0.002385 0.002237 0.002687 siesta: 42 -0.000346 -0.005749 -0.003037 siesta: 43 -0.014175 0.002416 -0.004631 siesta: 44 -0.003656 0.000992 -0.006905 siesta: 45 0.018961 0.003673 0.001762 siesta: 46 -0.000397 0.002288 0.003580 siesta: 47 0.000358 -0.012639 0.005018 siesta: 48 -0.001746 -0.008078 -0.002346 siesta: 49 -0.182634 -0.153392 0.304201 siesta: 50 -0.240064 -0.160321 0.521229 siesta: 51 -0.173749 -0.130016 0.293856 siesta: 52 -0.153004 -0.116213 0.272329 siesta: 53 -0.177785 -0.123269 0.293681 siesta: 54 -0.155240 -0.137899 0.293257 siesta: 55 0.166234 -0.058065 0.589010 siesta: 56 0.331657 -0.067199 1.076749 siesta: 57 0.295600 -0.052540 0.740666 siesta: 58 0.277537 0.091883 0.488557 siesta: 59 0.168486 -0.100259 0.535617 siesta: 60 0.285210 -0.236428 0.465659 siesta: 61 0.328577 -0.132894 0.110926 siesta: 62 0.091121 -0.069936 0.581960 siesta: 63 0.285689 -0.161678 0.033237 siesta: 64 0.086310 -0.055618 0.625333 siesta: 65 0.335214 -0.137339 0.103505 siesta: 66 0.068870 -0.101688 0.555962 siesta: 67 0.301081 -0.105146 0.069735 siesta: 68 0.081637 -0.085259 0.600152 siesta: 69 0.328953 -0.132083 0.112808 siesta: 70 0.072338 -0.042680 0.559394 siesta: 71 0.297812 -0.131483 0.178444 siesta: 72 0.064371 -0.079365 0.616076 siesta: 73 -0.733511 -0.131404 -1.086223 siesta: 74 -0.707465 -0.133879 -1.103536 siesta: 75 -0.681566 -0.137054 -1.078558 siesta: 76 -0.698257 -0.121897 -1.093582 siesta: 77 -0.705377 -0.118954 -1.078337 siesta: 78 -0.682939 -0.132035 -1.100434 siesta: 79 0.057895 -0.059340 -0.807665 siesta: 80 0.110333 0.041540 -0.875480 siesta: 81 0.054181 -0.053544 -0.816464 siesta: 82 0.066849 -0.070125 -0.823030 siesta: 83 0.056405 -0.067982 -0.814160 siesta: 84 0.017759 0.056505 -0.736333 siesta: 85 1.373621 -0.137341 0.425925 siesta: 86 -0.512547 -0.049889 -0.244999 siesta: 87 1.357703 -0.102049 0.432593 siesta: 88 -0.499459 -0.065619 -0.235277 siesta: 89 1.376978 -0.132194 0.425025 siesta: 90 -0.520382 -0.064469 -0.250542 siesta: 91 1.369374 -0.093152 0.422732 siesta: 92 -0.518417 -0.071358 -0.240546 siesta: 93 1.372397 -0.129227 0.427500 siesta: 94 -0.507014 -0.066720 -0.244151 siesta: 95 1.375156 -0.291853 0.417874 siesta: 96 -0.511014 -0.044277 -0.237235 siesta: 97 0.003296 0.001916 -0.014070 siesta: ---------------------------------------- siesta: Tot 4.130995 -4.512160 -0.376016 siesta: Stress tensor (static) (eV/Ang**3): siesta: -0.013082 0.000097 0.000880 siesta: 0.000097 -0.018133 -0.000275 siesta: 0.000879 -0.000276 -0.008851 siesta: Cell volume = 3040.128000 Ang**3 siesta: Pressure (static): siesta: Solid Molecule Units siesta: 0.00014546 0.00014495 Ry/Bohr**3 siesta: 0.01335525 0.01330885 eV/Ang**3 siesta: 21.39770389 21.32336263 kBar (Free)E+ p_basis*V_orbitals = -92190.432865 (Free)Eharris+ p_basis*V_orbitals = -92190.431977 siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.264144 siesta: Electric dipole (Debye) = 0.000000 0.000000 0.671389 Dipole moment in unit cell = 0.0000 0.0000 0.6714 D Electric field for dipole correction = -0.000000 -0.000000 -0.000324 Ry/Bohr/e * Maximum dynamic memory allocated : Node 0 = 1016 MB * Maximum memory occured during init_pulay_arrrays timer: CPU execution times: timer: Routine Calls Time/call Tot.time % timer: siesta 1 199877.560 199877.560 100.00 timer: Setup 1 0.199 0.199 0.00 timer: bands 1 0.001 0.001 0.00 timer: writewave 2 16.477 32.954 0.02 timer: KSV_init 1 0.000 0.000 0.00 timer: IterMD 156 1278.364 199424.752 99.77 timer: hsparse 156 0.492 76.682 0.04 timer: overlap 156 0.216 33.756 0.02 timer: IterSCF 1739 111.253 193468.180 96.79 timer: kinefsm 312 0.225 70.091 0.04 timer: nlefsm 312 1.474 459.894 0.23 timer: DHSCF 1896 22.177 42046.761 21.04 timer: DHSCF1 1 0.125 0.125 0.00 timer: DHSCF2 156 11.353 1771.110 0.89 timer: REORD 19276 0.005 87.833 0.04 timer: POISON 2052 0.301 618.345 0.31 timer: DHSCF3 1896 19.907 37743.174 18.88 timer: rhoofd 1896 9.862 18698.457 9.35 timer: cellXC 1896 1.691 3205.316 1.60 timer: vmat 1895 7.914 14997.555 7.50 timer: MolMec 312 0.000 0.020 0.00 timer: diagon 1739 89.758 156089.724 78.09 timer: c-eigval 8695 5.466 47523.330 23.78 timer: c-buildHS 8695 0.031 268.927 0.13 timer: cdiag 17400 6.444 112133.676 56.10 timer: cdiag1 17400 0.404 7027.823 3.52 timer: cdiag2 17400 1.286 22382.856 11.20 timer: cdiag3 17400 4.572 79558.853 39.80 timer: cdiag4 17400 0.182 3158.549 1.58 timer: c-eigvec 8700 7.484 65112.488 32.58 timer: c-buildD 8695 5.000 43478.886 21.75 timer: DHSCF4 156 16.019 2499.016 1.25 timer: dfscf 156 14.950 2332.196 1.17 timer: overfsm 156 0.223 34.714 0.02 timer: pdos 1 411.141 411.141 0.21 timer: optical 1 0.000 0.000 0.00 elaps: ELAPSED times: elaps: Routine Calls Time/call Tot.time % elaps: siesta 1 182014.114 182014.114 100.00 elaps: Setup 1 0.212 0.212 0.00 elaps: bands 1 0.000 0.000 0.00 elaps: writewave 2 8.338 16.677 0.01 elaps: KSV_init 1 0.000 0.000 0.00 elaps: IterMD 156 1164.063 181593.776 99.77 elaps: hsparse 156 0.560 87.349 0.05 elaps: overlap 156 0.252 39.316 0.02 elaps: IterSCF 1739 100.546 174849.259 96.06 elaps: kinefsm 312 0.252 78.548 0.04 elaps: nlefsm 312 1.668 520.456 0.29 elaps: DHSCF 1896 25.545 48433.121 26.61 elaps: DHSCF1 1 0.129 0.129 0.00 elaps: DHSCF2 156 12.936 2017.969 1.11 elaps: REORD 19276 0.005 99.928 0.05 elaps: POISON 2052 0.345 708.962 0.39 elaps: DHSCF3 1896 22.967 43544.618 23.92 elaps: rhoofd 1896 11.384 21584.202 11.86 elaps: cellXC 1896 1.942 3681.199 2.02 elaps: vmat 1895 9.136 17313.268 9.51 elaps: MolMec 312 0.000 0.020 0.00 elaps: diagon 1739 75.717 131671.706 72.34 elaps: c-eigval 8695 3.937 34229.793 18.81 elaps: c-buildHS 8695 0.036 309.455 0.17 elaps: cdiag 17400 4.634 80636.453 44.30 elaps: cdiag1 17400 0.149 2588.751 1.42 elaps: cdiag2 17400 0.522 9084.685 4.99 elaps: cdiag3 17400 3.901 67877.974 37.29 elaps: cdiag4 17400 0.062 1078.720 0.59 elaps: c-eigvec 8700 5.403 47007.234 25.83 elaps: c-buildD 8695 5.801 50442.171 27.71 elaps: DHSCF4 156 18.157 2832.434 1.56 elaps: dfscf 156 16.943 2643.101 1.45 elaps: overfsm 156 0.254 39.700 0.02 elaps: pdos 1 394.905 394.905 0.22 elaps: optical 1 0.002 0.002 0.00 >> End of run: 3-SEP-2016 21:06:31